The molecule <smiles>[H][C@]1(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](CO)O[C@@H](OC[C@H]2O[C@@H](Oc3cc(OC)cc4cc5cc(C)oc(=O)c5c(O)c34)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O</smiles> <smiles>[H][C@]1(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](CO)O[C@@H](OC[C@H]2O[C@@H](Oc3cc(OC)cc4cc5cc(C)oc(=O)c5c(O)c34)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O</smiles> is an organic heterotricyclic compound that is 9,10-dihydroxy-7-methoxy-3-methyl-1H-benzo[g]isochromen-1-one attached to a tetrasaccharide residue at position 9 via a glycosidic linkage. Isolated from Cassia obtusifolia, it exhibits anti-allergic activity. It has the role of metabolite . It has the role of histamine antagonist . It is also related to or classified as delta-lactone  .  It is also related to or classified as phenols  . It is also related to or classified as organic heterotricyclic compound , aromatic ether , isochromenes , tetrasaccharide derivative .


The molecule <smiles>CCCCCC(=O)c1c([O-])cc2Cc3cc([O-])cc(O)c3C(=O)c2c1O</smiles> <smiles>CCCCCC(=O)c1c([O-])cc2Cc3cc([O-])cc(O)c3C(=O)c2c1O</smiles> is an organic anion obtained by selective deprotonation of the 2- and 7-hydroxy groups of norsolorinic acid anthrone. It is also related to or classified as organic anion .


The molecule <smiles>COC(=O)CCCn1c(C)cc2cc(=O)cc3oc(C)cc1c23</smiles> <smiles>COC(=O)CCCn1c(C)cc2cc(=O)cc3oc(C)cc1c23</smiles> is an isoquinoline alkaloid that is pyrano[2,3,4-ij]isoquinolin-8(4H)-one substituted by methyl groups at positions 2 and 5 and a 4-methoxy-4-oxobutyl  group at position 4. It is isolated from the leaves of Cassia siamea and exhibits antiplasmodial activity against Plasmodium falciparum. It has the role of antimalarial . It has the role of plant metabolite .   It is also related to or classified as methyl ester  .  It is also related to or classified as enone  . It is also related to or classified as isoquinoline alkaloid , isoquinolines , organic heterotricyclic compound .


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O</smiles> is A branched amino tetrasaccharide comprising a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine disaccharide, to the galactosyl residue of which are (1->3)- and (1->6)-linked two N-acetyl-beta-D-glucosamine residues. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>Cc1cc2cc(O)cc3oc(C)cc(n1)c23</smiles> <smiles>Cc1cc2cc(O)cc3oc(C)cc(n1)c23</smiles> is an isoquinoline alkaloid that is pyrano[2,3,4-ij]isoquinoline substituted by a hydroxy group at position 8 and methyl groups at positions 2 and 5. It is isolated from the leaves of Cassia siamea and exhibits antiplasmodial activity against Plasmodium falciparum. It has the role of metabolite . It has the role of antimalarial .    It is also related to or classified as phenols  . It is also related to or classified as isoquinoline alkaloid , isoquinolines , organic heterotricyclic compound , cyclic ether .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O</smiles> is A branched amino trisaccharide comprising an N -acetyl-alpha-D-galactosamine residue at the reducing end, to which are (1->3)- and (1->6)-linked  two N -acetyl-alpha-D-glucosamine residues. It has the role of epitope . It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>[H][C@@]12C[C@@H](O)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13CC[C@@H](C)[C@@]2(C)C\C=C(\C)C=C)OC(C)=O</smiles> <smiles>[H][C@@]12C[C@@H](O)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13CC[C@@H](C)[C@@]2(C)C\C=C(\C)C=C)OC(C)=O</smiles> is A diterpenoid of the clerodane group isolated from the bark of Casearia grewiifolia and has been shown to exhibit antimalarial and antimycobacterial activity. It has the role of metabolite . It has the role of antimalarial . It has the role of antimycobacterial drug . It is also related to or classified as diterpenoid  .  It is also related to or classified as secondary alcohol  .  It is also related to or classified as acetate ester  . It is also related to or classified as organic heterotricyclic compound , cyclic ether .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O</smiles> is A branched amino tetrasaccharide in which three N-acetyl-beta-D-glucosamine residues are linked (1->3), (1->4) and (1->6) to an N-acetyl-D-glucosamine residue with unspecified configuration at its anomeric centre. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>[H][C@@]12C[C@@H](OC(=O)CC(C)C)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13[C@@H](O)[C@H](OC(C)=O)[C@@H](C)[C@@]2(C)C\C=C(\C)C=C)OC(C)=O</smiles> <smiles>[H][C@@]12C[C@@H](OC(=O)CC(C)C)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13[C@@H](O)[C@H](OC(C)=O)[C@@H](C)[C@@]2(C)C\C=C(\C)C=C)OC(C)=O</smiles> is A diterpenoid of the clerodane group isolated from the bark of Casearia grewiifolia and has been shown to exhibit antimalarial and antimycobacterial activity. It has the role of metabolite . It has the role of antimalarial . It has the role of antimycobacterial drug . It is also related to or classified as diterpenoid  .   It is also related to or classified as acetate ester  . It is also related to or classified as organic heterotricyclic compound , cyclic ether .


The molecule <smiles>CNc1ccccc1C(=O)O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c(N)ncnc12</smiles> <smiles>CNc1ccccc1C(=O)O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c(N)ncnc12</smiles> is A purine ribonucleoside 5'-diphosphate that is ADP substituted at position 3' by an N-methylanthraniloyl group. Its functional parent is N-methylanthranilic acid . Its functional parent is ADP . It is also related to or classified as purine ribonucleoside 5'-diphosphate .


The molecule <smiles>[H][C@@]12C[C@@H](OC(=O)CCC)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13[C@@H](O)[C@H](OC(=O)\C=C\c1ccc(O)cc1)[C@@H](C)[C@@]2(C)C\C=C(\C)C=C)OC(C)=O</smiles> <smiles>[H][C@@]12C[C@@H](OC(=O)CCC)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13[C@@H](O)[C@H](OC(=O)\C=C\c1ccc(O)cc1)[C@@H](C)[C@@]2(C)C\C=C(\C)C=C)OC(C)=O</smiles> is A diterpenoid of the clerodane group isolated from the bark of Casearia grewiifolia and has been shown to exhibit antimalarial and antimycobacterial activity. It has the role of metabolite . It has the role of antimalarial . It has the role of antimycobacterial drug . It is also related to or classified as diterpenoid  .    It is also related to or classified as acetate ester  . It is also related to or classified as butyrate ester  . It is also related to or classified as organic heterotricyclic compound , cinnamate ester , cyclic ether .


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)NC=O</smiles> is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-4-formamido-4,6-dideoxy-alpha-D-glucose. Major microspecies at pH 7.3. It is a conjugate base of a dTDP-4-formamido-4,6-dideoxy-alpha-D-glucose.


The molecule <smiles>COc1ccc([C@@H]2COc3cc(O)ccc3C2[OH2+])c(O)c1</smiles> <smiles>COc1ccc([C@@H]2COc3cc(O)ccc3C2[OH2+])c(O)c1</smiles> is an organic cation that is the conjugate acid of (3R)-7,2'-dihydroxy-4'-methoxyisoflavanol, obtained by selective protonation of the 4-hydroxy group. It is a conjugate acid of (3R)-7,2'-dihydroxy-4'-methoxyisoflavanol . It is also related to or classified as organic cation .


The molecule <smiles>[H][C@]12C[C@H](OC(=O)CC(C)C)C=C3[C@@H](O[C@H](OC(C)=O)[C@]13[C@@H](C[C@H](C)[C@]2(C)CCC(=C)C=C)OC)OC(C)=O</smiles> <smiles>[H][C@]12C[C@H](OC(=O)CC(C)C)C=C3[C@@H](O[C@H](OC(C)=O)[C@]13[C@@H](C[C@H](C)[C@]2(C)CCC(=C)C=C)OC)OC(C)=O</smiles> is A diterpenoid of the clerodane group isolated from the bark of Casearia grewiifolia and has been shown to exhibit antimalarial and antimycobacterial activity. It has the role of metabolite . It has the role of antimalarial . It has the role of antimycobacterial drug . It is also related to or classified as diterpenoid  .   It is also related to or classified as acetate ester  . It is also related to or classified as organic heterotricyclic compound , cyclic ether .


The molecule <smiles>C12=CC=C(C=C2OC[C@H](C1O)C=3C(=CC(=CC3)OC)O)O</smiles> <smiles>C12=CC=C(C=C2OC[C@H](C1O)C=3C(=CC(=CC3)OC)O)O</smiles> is A 7,2'-dihydroxy-4'-methoxyisoflavanol that has R configuration at position 3. It is also related to or classified as 7,2'-dihydroxy-4'-methoxyisoflavanol  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as aromatic ether , hydroxyisoflavans , methoxyisoflavan .


The molecule <smiles>[H][C@@]12C[C@@H](OC(=O)CCC)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13[C@@H](O)C[C@@H](C)[C@@]2(C)CCC(=C)C=C)OC(C)=O</smiles> <smiles>[H][C@@]12C[C@@H](OC(=O)CCC)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13[C@@H](O)C[C@@H](C)[C@@]2(C)CCC(=C)C=C)OC(C)=O</smiles> is A diterpenoid of the clerodane group isolated from the leaves and flowers of Casearia nigrescens. It exhibits cytotoxicity against A2780 human ovarian cancer cell line. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as diterpenoid  .  It is also related to or classified as secondary alcohol  .  It is also related to or classified as acetate ester  . It is also related to or classified as butyrate ester  . It is also related to or classified as organic heterotricyclic compound , cyclic ether .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3CO)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3CO)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an amino nonasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-GlcNAc in which the mannosyl group is substituted at position 3 by a beta-D-GlcNAc-(1->2)-alpha-D-Man group and at position 6 by an alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man group. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino nonasaccharide .


The molecule <smiles>[H][C@@]12C[C@@H](OC(=O)CCC)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13[C@@H](OC(C)=O)[C@H](O)[C@@H](C)[C@@]2(C)CCC(=C)C=C)OC(C)=O</smiles> <smiles>[H][C@@]12C[C@@H](OC(=O)CCC)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13[C@@H](OC(C)=O)[C@H](O)[C@@H](C)[C@@]2(C)CCC(=C)C=C)OC(C)=O</smiles> is A diterpenoid of the clerodane group isolated from the leaves and flowers of Casearia nigrescens. It exhibits cytotoxicity against A2780 human ovarian cancer cell line. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as diterpenoid  .  It is also related to or classified as secondary alcohol  .  It is also related to or classified as acetate ester  . It is also related to or classified as butyrate ester  . It is also related to or classified as organic heterotricyclic compound , cyclic ether .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)OC</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)OC</smiles> is N-[[(3S,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CN1[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2C1=O</smiles> <smiles>CN1[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2C1=O</smiles> is an optically active form of cyclopeptine having S-configuration. It is also related to or classified as cyclopeptine  .


The molecule <smiles>O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](O[C@@H](C#N)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O</smiles> <smiles>O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](O[C@@H](C#N)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O</smiles> is A disaccharide derivative that is 6-O-beta-D-xylopyranosyl-beta-D-glucopyranose having an (R)-mandelonitrile group at the anomeric position. Its functional parent is (R)-mandelonitrile . It is also related to or classified as glycoside  . It is also related to or classified as disaccharide derivative .


The molecule <smiles>CN1C(=O)c2ccccc2NC(=O)\C1=C/c1ccccc1</smiles> <smiles>CN1C(=O)c2ccccc2NC(=O)\C1=C/c1ccccc1</smiles> is A geoisomer of dehydrocyclopeptine in which the C=C bond of the benzylidene substituent has E-configuration. It is also related to or classified as dehydrocyclopeptine  .


The molecule <smiles>[H][C@@]12C[C@@H](OC(=O)CCC)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13[C@@H](O)[C@H](O)[C@@H](C)[C@@]2(C)CCC(=C)C=C)OC(C)=O</smiles> <smiles>[H][C@@]12C[C@@H](OC(=O)CCC)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13[C@@H](O)[C@H](O)[C@@H](C)[C@@]2(C)CCC(=C)C=C)OC(C)=O</smiles> is A diterpenoid of the clerodane group isolated from the leaves and flowers of Casearia nigrescens. It exhibits cytotoxicity against A2780 human ovarian cancer cell line. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as diol  . It is also related to or classified as diterpenoid  .  It is also related to or classified as secondary alcohol  .  It is also related to or classified as acetate ester  . It is also related to or classified as butyrate ester  . It is also related to or classified as organic heterotricyclic compound , cyclic ether .


The molecule <smiles>CN1C(=O)c2ccccc2NC(=O)\C1=C\c1ccccc1</smiles> <smiles>CN1C(=O)c2ccccc2NC(=O)\C1=C\c1ccccc1</smiles> is A geoisomer of dehydrocyclopeptine in which the C=C bond of the benzylidene substituent has Z-configuration. It is also related to or classified as dehydrocyclopeptine  .


The molecule <smiles>[H][C@@]12C[C@@H](OC(=O)CCC)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13[C@@H](O)[C@H](OC(C)=O)[C@@H](C)[C@@]2(C)CCC(=C)C=C)OC(C)=O</smiles> <smiles>[H][C@@]12C[C@@H](OC(=O)CCC)C=C3[C@H](O[C@@H](OC(C)=O)[C@@]13[C@@H](O)[C@H](OC(C)=O)[C@@H](C)[C@@]2(C)CCC(=C)C=C)OC(C)=O</smiles> is A diterpenoid of the clerodane group isolated from the leaves and flowers of Casearia nigrescens. It exhibits cytotoxicity against A2780 human ovarian cancer cell line. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as diterpenoid  .  It is also related to or classified as secondary alcohol  .  It is also related to or classified as acetate ester  . It is also related to or classified as butyrate ester  . It is also related to or classified as organic heterotricyclic compound , cyclic ether .


The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino octasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc in which the mannosyl group is substituted at positions 3 and 6 by beta-D-GlcNAc-(1->2)-alpha-D-Man groups and the reducing-end N-acetyl-beta-D-glucosamine residue is substituted at position 6 by an alpha-L-fucosyl group. It has the role of epitope . It is also related to or classified as beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-D-GlcpNAc  . It is also related to or classified as glucosamine oligosaccharide , amino octasaccharide .


The molecule <smiles>[H][C@]12C[C@@H](OC(=O)C(C)CC)C=C3[C@@H](O[C@H](OC(C)=O)[C@]13[C@H](O)C[C@H](C)[C@]2(C)C[C@H](O)C(=C)C=C)OC(C)=O</smiles> <smiles>[H][C@]12C[C@@H](OC(=O)C(C)CC)C=C3[C@@H](O[C@H](OC(C)=O)[C@]13[C@H](O)C[C@H](C)[C@]2(C)C[C@H](O)C(=C)C=C)OC(C)=O</smiles> is A diterpenoid of the clerodane group isolated from the leaves and twigs of Casearia membranacea. It exhibits significant cytotoxicity against human prostrate (PC-3) cancer cells. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as diol  . It is also related to or classified as diterpenoid  .  It is also related to or classified as secondary alcohol  .  It is also related to or classified as acetate ester  . It is also related to or classified as organic heterotricyclic compound , cyclic ether .


The molecule <smiles>CCCCCC\C=C/CCCCCCCCCCCCC#C[C@@H](OS(O)(=O)=O)C(O)=O</smiles> <smiles>CCCCCC\C=C/CCCCCCCCCCCCC#C[C@@H](OS(O)(=O)=O)C(O)=O</smiles> is A carboxyalkyl sulfate that is tetracos-17-en-3-ynoic acid substituted by a sulfooxy group at position 2 (the 2R,17Z stereoisomer). It is a conjugate acid of callysponginol sulfate A(1-) . It is also related to or classified as carboxyalkyl sulfate .


The molecule <smiles>[H][C@]12C[C@@H](OC(=O)C(C)CC)C=C3[C@@H](O[C@H](OC(C)=O)[C@]13[C@H](O)C[C@H](C)[C@]2(C)C\C=C(/C)C=C)OC(C)=O</smiles> <smiles>[H][C@]12C[C@@H](OC(=O)C(C)CC)C=C3[C@@H](O[C@H](OC(C)=O)[C@]13[C@H](O)C[C@H](C)[C@]2(C)C\C=C(/C)C=C)OC(C)=O</smiles> is A diterpenoid of the clerodane group isolated from the leaves and twigs of Casearia membranacea. It exhibits significant cytotoxicity against human prostrate (PC-3) cancer cells. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as diterpenoid  .  It is also related to or classified as secondary alcohol  .  It is also related to or classified as acetate ester  . It is also related to or classified as organic heterotricyclic compound , cyclic ether .


The molecule <smiles>O1[C@@H]2[C@]3(O)[C@@]4([C@](O)([C@H]12)CO[C@@]4([C@@]5(OC(=O)[C@]3([C@@H]5C(C)=C)[H])[H])[H])C</smiles> <smiles>O1[C@@H]2[C@]3(O)[C@@]4([C@](O)([C@H]12)CO[C@@]4([C@@]5(OC(=O)[C@]3([C@@H]5C(C)=C)[H])[H])[H])C</smiles> is A sesquiterpene lactone containing an epoxide group and two tertiary hydroxy groups that has been isolated from the fruits of Coriaria ruscifolia and Coriaria japonica. It has the role of plant metabolite . It is also related to or classified as diol  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as epoxide  . It is also related to or classified as bridged compound , sesquiterpene lactone , organic heteropentacyclic compound .


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is an amino heptasaccharide consisting of two N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannose disaccharide units linked (1->3) and (1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine trisaccharide. The anomer of beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-GlcpNAc-(1->4)-D-GlcpNAc in which the configuration at the anomeric centre of the reducing-end N-acetyl-D-glucosamine residue is beta. It has the role of epitope . It is also related to or classified as beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-GlcpNAc-(1->4)-D-GlcpNAc  . It is also related to or classified as glucosamine oligosaccharide , amino heptasaccharide .


The molecule <smiles>CC(C)[C@H](N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](C)CCCCC#C)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O</smiles> <smiles>CC(C)[C@H](N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](C)CCCCC#C)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O</smiles> is A lipopeptide consisting of a 2-methyloct-7-ynoyl moiety attached to a linear tetrapeptide comprising of N-methyl-L-phenylalanyl and N-methyl-L-valine units. It is isolated from a Panamanian strain of the marine cyanobacterium Lyngbya majuscula and displays antimalarial activity. It has the role of metabolite . It has the role of antimalarial .  It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as lipopeptide .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O</smiles> is an amino trisaccharide consisting of N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-D-galactosamine residues linked sequentially (1->2) and (1->3). It has the role of epitope . It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>COc1ccc(C[C@H](N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C)CCCCC#C)C(N)=O)cc1</smiles> <smiles>COc1ccc(C[C@H](N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C)CCCCC#C)C(N)=O)cc1</smiles> is A lipopeptide consisting of a 2-methyloct-7-ynoyl moiety attached to a linear tetrapeptide comprising of N-methyl-L-phenylalanyl, L-alanyl, N-methyl-L-alanyl and Nalpha,O-dimethyl-L-tyrosine units. It is isolated from a Panamanian strain of the marine cyanobacterium Lyngbya majuscula and displays antimalarial activity. It has the role of metabolite . It has the role of antimalarial . It is also related to or classified as lipopeptide .


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> is an amino trisaccharide consisting of N-acetyl-alpha-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked sequentially (1->6) and (1->4). It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>COc1ccc(C[C@H](N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)C(C)CC(C)CCCCC#C)C(N)=O)cc1</smiles> <smiles>COc1ccc(C[C@H](N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)C(C)CC(C)CCCCC#C)C(N)=O)cc1</smiles> is Carmabin A. It has the role of metabolite . It is also related to or classified as peptide  .


The molecule <smiles>CN1C(=O)c2ccccc2NC(=O)C1=Cc1ccccc1</smiles> <smiles>CN1C(=O)c2ccccc2NC(=O)C1=Cc1ccccc1</smiles> is A 1,4-benzodiazepinone that is 3,4-dihydro-1,4-benzodiazepine-2,5-dione substituted at position 4 by a methyl group and at position 3 by a benzylidene group. It is also related to or classified as 1,4-benzodiazepinone .


The molecule <smiles>[H][C@]12CC[C@H](C)C3=C1[C@](O)([C@@H](C[C@@H]2C)C=C(C)C)[C@](C)(O)C3=O</smiles> <smiles>[H][C@]12CC[C@H](C)C3=C1[C@](O)([C@@H](C[C@@H]2C)C=C(C)C)[C@](C)(O)C3=O</smiles> is A cyclic terpene ketone that is 2a,3,4,5,5a,6,7,8-octahydroacenaphthylen-1(2H)-one substituted by hydroxy groups at positions 2 and 2a, methyl groups at positions 2, 5 and 8 and a 2-methylprop-1-en-1-yl group at position 3. It is isolated from the the West Indian gorgonian octocoral Pseudopterogorgia elisabethae and exhibits antitubercular and antimalarial activity. It has the role of metabolite . It has the role of antimalarial . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as diol  .   It is also related to or classified as enone  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as cyclic terpene ketone , carbotricyclic compound .


The molecule <smiles>CN1C(Cc2ccccc2)C(=O)Nc2ccccc2C1=O</smiles> <smiles>CN1C(Cc2ccccc2)C(=O)Nc2ccccc2C1=O</smiles> is A 1,4-benzodiazepinone that is 3,4-dihydro-1,4-benzodiazepine-2,5-dione substituted at position 4 by a methyl group and at position 3 by a benzyl group. It is also related to or classified as 1,4-benzodiazepinone .


The molecule <smiles>[H][C@]12CC[C@H](C)C3=C1[C@@](O)(OC3=O)[C@@]1(C)CC(C)=C[C@@]1([H])C[C@@H]2C</smiles> <smiles>[H][C@]12CC[C@H](C)C3=C1[C@@](O)(OC3=O)[C@@]1(C)CC(C)=C[C@@]1([H])C[C@@H]2C</smiles> is A terpene lactone that is 3,4,5,5a,6,7,7a,10,10a,10b-decahydro-2H-1-oxabenzo[cd]cyclopenta[h]azulen-2-one substituted by a hydroxy group at position 10b and methyl groups at positions 3, 6, 9 and 10a. It is isolated from the West Indian gorgonian octocoral Pseudopterogorgia elisabethae and exhibits antitubercular and antimalarial activity. It has the role of metabolite . It has the role of antitubercular agent . It has the role of antimalarial . It is also related to or classified as tertiary alcohol  . It is also related to or classified as terpene lactone , organic heterotetracyclic compound .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7NC(C)=O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7NC(C)=O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino nonasaccharide comprised of a sequence of N-acetyl-alpha-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked (1->4), (1->4), (1->3), (1->4), (1->3) and (1->4), with alpha-L-fucosyl residues linked (1->3) both to the N-acetyl-alpha-D-glucosamine residue at the reducing end and the one proximal to it in the sequence. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino nonasaccharide .


The molecule <smiles>[H][C@@]12OC(=O)C(=C)[C@@]1([H])[C@H](OC(=O)C(C)C)C(=O)[C@@H](C)C[C@H](O)C[C@](C)(O)[C@H]2OC(=O)C(C)C</smiles> <smiles>[H][C@@]12OC(=O)C(=C)[C@@]1([H])[C@H](OC(=O)C(C)C)C(=O)[C@@H](C)C[C@H](O)C[C@](C)(O)[C@H]2OC(=O)C(C)C</smiles> is A germacranolide isolated from the aerial parts of Carpesium divaricatum. It exhibits cytotoxicity against the human tumor cells, A-549 (nonsmall cell lung), SK-OV-3 (ovary), SK-MEL-2 (skin), XF-498 (central nervous system) and HCT-15 (colon). It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as diol  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as secondary alcohol  . It is also related to or classified as cyclic ketone , germacranolide .


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7NC(C)=O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7NC(C)=O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O</smiles> is A linear amino heptasaccharide comprising N-acetyl-beta-D-glucosamine at the reducing end with an N-acetyl-beta-D-glucosaminyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl moiety at the 4-position. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino heptasaccharide .


The molecule <smiles>[H][C@@]12OC(=O)C(=C)[C@@]1([H])[C@H](OC(=O)C(C)C)C(=O)[C@@H](C)C[C@H](O)C[C@](C)(O)[C@H]2OC(=O)C(\C)=C/C</smiles> <smiles>[H][C@@]12OC(=O)C(=C)[C@@]1([H])[C@H](OC(=O)C(C)C)C(=O)[C@@H](C)C[C@H](O)C[C@](C)(O)[C@H]2OC(=O)C(\C)=C/C</smiles> is A germacranolide isolated from the aerial parts of Carpesium divaricatum. It exhibits cytotoxicity against the human tumor cells, A-549 (nonsmall cell lung), SK-OV-3 (ovary), SK-MEL-2 (skin), XF-498 (central nervous system) and HCT-15 (colon). It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as diol  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as secondary alcohol  .  It is also related to or classified as enoate ester  . It is also related to or classified as cyclic ketone , germacranolide .


The molecule <smiles>C[C@@]1(O)OC[C@H](O)C1=O</smiles> <smiles>C[C@@]1(O)OC[C@H](O)C1=O</smiles> is A tetrahydrofuranone that is tetrahydrofuran-3-one substituted at positions 2 and 4 by hydroxy groups and at position 2 by a methyl group. It is also related to or classified as diol  . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as tetrahydrofuranone .


The molecule <smiles>[H][C@@]12OC(=O)C(=C)[C@@]1([H])[C@H](OC(=O)C(C)CC)C(=O)[C@@H](C)C[C@H](O)C[C@](C)(O)[C@H]2OC(=O)C(C)C</smiles> <smiles>[H][C@@]12OC(=O)C(=C)[C@@]1([H])[C@H](OC(=O)C(C)CC)C(=O)[C@@H](C)C[C@H](O)C[C@](C)(O)[C@H]2OC(=O)C(C)C</smiles> is A germacranolide isolated from the aerial parts of Carpesium divaricatum. It exhibits cytotoxicity against the human tumor cells, A-549 (nonsmall cell lung), SK-OV-3 (ovary), SK-MEL-2 (skin), XF-498 (central nervous system) and HCT-15 (colon). It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as diol  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as secondary alcohol  . It is also related to or classified as cyclic ketone , germacranolide .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(O)(O)=O)O[C@H]1O[C@H]1[C@H](O)[C@@H](N)C(O)O[C@@H]1CO</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(O)(O)=O)O[C@H]1O[C@H]1[C@H](O)[C@@H](N)C(O)O[C@@H]1CO</smiles> is A disaccharide phosphate that is N'-monoacetylchitobiose substituted at position 6' by a phospho group. Its functional parent is beta-D-glucosaminyl-(1->4)-D-glucosamine . It is a conjugate acid of N'-monoacetylchitobiose-6'-phosphate(1-) . It is also related to or classified as amino disaccharide , disaccharide phosphate .


The molecule <smiles>[H][C@@]12OC(=O)C(=C)[C@@]1([H])[C@H](OC(=O)C(\C)=C/C)C(=O)[C@@H](C)C[C@H](O)C[C@](C)(O)[C@H]2OC(=O)C(C)CC</smiles> <smiles>[H][C@@]12OC(=O)C(=C)[C@@]1([H])[C@H](OC(=O)C(\C)=C/C)C(=O)[C@@H](C)C[C@H](O)C[C@](C)(O)[C@H]2OC(=O)C(C)CC</smiles> is A  germacranolide isolated from the aerial parts of Carpesium divaricatum. It exhibits cytotoxicity against the human tumor cells, A-549 (nonsmall cell lung), SK-OV-3 (ovary), SK-MEL-2 (skin), XF-498 (central nervous system) and HCT-15 (colon). It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as diol  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as secondary alcohol  .  It is also related to or classified as enoate ester  . It is also related to or classified as cyclic ketone , germacranolide .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@H]1O[C@H]1[C@H](O)[C@@H]([NH3+])C(O)O[C@@H]1CO</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@H]1O[C@H]1[C@H](O)[C@@H]([NH3+])C(O)O[C@@H]1CO</smiles> is an organophosphate oxoanion that is the conjugate base of N-monoacetylchitobiose-6-phosphate, obtained by deprotonation of the phosphate OH groups and protonation of the free amino group; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>[H][C@]12CC[C@@](C)(OC(=O)C1=C)[C@@H](O)CCC(C)=CCC[C@](C)(O)[C@H](O)C2</smiles> <smiles>[H][C@]12CC[C@@](C)(OC(=O)C1=C)[C@@H](O)CCC(C)=CCC[C@](C)(O)[C@H](O)C2</smiles> is Capillolide. It has the role of metabolite . It is also related to or classified as macrolide  .


The molecule <smiles>[H][C@]12NC3=C(N[C@@]1([H])C1=C(S[Mo-](O)(=O)(=O)S1)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC4=C1N=C(N)NC4=O)O2)C(=O)NC(N)=N3</smiles> <smiles>[H][C@]12NC3=C(N[C@@]1([H])C1=C(S[Mo-](O)(=O)(=O)S1)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC4=C1N=C(N)NC4=O)O2)C(=O)NC(N)=N3</smiles> is A molybdopterin dinucleotide in which the other nucleobase is guanine and the coordinated molybdenum species is MoO2(OH). It is a conjugate acid of Mo(VI)-molybdopterin guanine dinucleotide(4-) . It is also related to or classified as Mo-molybdopterin cofactor , molybdopterin dinucleotide .


The molecule <smiles>[H][C@@]1(CO[C@@H](O[C@@]2([H])CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC[C@@]35O[C@@H](O)[C@]6([C@H](O)C[C@@]43C)[C@H](CC(C)(C)C[C@@]56[H])OC(=O)CCCCC)C2(C)C)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@]1([H])OC[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>[H][C@@]1(CO[C@@H](O[C@@]2([H])CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC[C@@]35O[C@@H](O)[C@]6([C@H](O)C[C@@]43C)[C@H](CC(C)(C)C[C@@]56[H])OC(=O)CCCCC)C2(C)C)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@]1([H])OC[C@@H](O)[C@H](O)[C@H]1O</smiles> is A triterpenoid saponin that consists of anagalligenin A substituted by a caproyl group at position 22 and a beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->2)]-alpha-L-arabinopyranosyl moiety at position 3 via a glycosidic linkage. It is isolated from the whole plants of Lysimachia capillipes and has been shown to exhibit potent cytotoxicity against human A-2780 cells. It has the role of antineoplastic agent . It has the role of plant metabolite . Its functional parent is anagalligenin A . It is also related to or classified as diol  . It is also related to or classified as secondary alcohol  .   It is also related to or classified as alpha-L-arabinopyranoside  . It is also related to or classified as lactol  .    It is also related to or classified as hexanoate ester  . It is also related to or classified as bridged compound , cyclic ether , triterpenoid saponin , tetrasaccharide derivative , hexacyclic triterpenoid .


The molecule <smiles>[H][C@]12NC3=C(N[C@@]1([H])C1=C(S[Mo-]([O-])(=O)(=O)S1)[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC4=C1N=C(N)NC4=O)O2)C(=O)NC(N)=N3</smiles> <smiles>[H][C@]12NC3=C(N[C@@]1([H])C1=C(S[Mo-]([O-])(=O)(=O)S1)[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC4=C1N=C(N)NC4=O)O2)C(=O)NC(N)=N3</smiles> is an organophosphate oxoanion arising from deprotonation of the diphosphate OH groups and deprotonation of the OH group directly attached to Mo in Mo(VI)-molybdopterin guanine dinucleotide. It is also related to or classified as Mo-molybdopterin cofactor , organophosphate oxoanion .


The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@H](Cc4c(OC)oc(C)c(C)c4=O)C(=C)CC[C@@]3([H])[C@]1(C)CC[C@@H](O2)C(C)(C)O</smiles> <smiles>[H][C@@]12CC[C@]3(C)[C@H](Cc4c(OC)oc(C)c(C)c4=O)C(=C)CC[C@@]3([H])[C@]1(C)CC[C@@H](O2)C(C)(C)O</smiles> is A diterpenoid isolated from Sesquicillium candelabrum and has been shown to act as a blocker of the voltage-gated potassium channel Kv1.3. It has the role of metabolite . It has the role of potassium channel blocker .  It is also related to or classified as ketene acetal  . It is also related to or classified as diterpenoid  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as 4-pyranones , organic heterotricyclic compound , cyclic ether .


The molecule <smiles>[H][C@]12NC3=C(N[C@@]1([H])C1=C(S[Mo-](O)(=O)(=O)S1)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O)O2)C(=O)NC(N)=N3</smiles> <smiles>[H][C@]12NC3=C(N[C@@]1([H])C1=C(S[Mo-](O)(=O)(=O)S1)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O)O2)C(=O)NC(N)=N3</smiles> is A molybdopterin dinucleotide in which the other nucleobase is cytosine and the coordinated molybdenum species is MoO2(OH). It is a conjugate acid of Mo(VI)-molybdopterin cytosine dinucleotide(4-) . It is also related to or classified as Mo-molybdopterin cofactor , molybdopterin dinucleotide .


The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@H](Cc4c(OC)oc(C)c(C)c4=O)C(=C)CC[C@@]3([H])[C@]1(C)C[C@H](O)[C@@H](O2)C(C)(C)O</smiles> <smiles>[H][C@@]12CC[C@]3(C)[C@H](Cc4c(OC)oc(C)c(C)c4=O)C(=C)CC[C@@]3([H])[C@]1(C)C[C@H](O)[C@@H](O2)C(C)(C)O</smiles> is A diterpenoid isolated from Sesquicillium candelabrum and has been shown to act as a blocker of the voltage-gated potassium channel Kv1.3. It has the role of metabolite . It has the role of potassium channel blocker .  It is also related to or classified as ketene acetal  . It is also related to or classified as diterpenoid  . It is also related to or classified as tertiary alcohol  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as 4-pyranones , organic heterotricyclic compound , cyclic ether .


The molecule <smiles>[H][C@]12NC3=C(N[C@@]1([H])C1=C(S[Mo-]([O-])(=O)(=O)S1)[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O)O2)C(=O)NC(N)=N3</smiles> <smiles>[H][C@]12NC3=C(N[C@@]1([H])C1=C(S[Mo-]([O-])(=O)(=O)S1)[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O)O2)C(=O)NC(N)=N3</smiles> is an organophosphate oxoanion arising from deprotonation of the diphosphate OH groups and deprotonation of the OH group directly attached to Mo in Mo(VI)-molybdopterin cytosine dinucleotide. It is also related to or classified as Mo-molybdopterin cofactor , organophosphate oxoanion .


The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@H](Cc4c(OC)oc(C)c(C)c4=O)C(=C)CC[C@@]3([H])[C@]1(C)CC=CO2</smiles> <smiles>[H][C@@]12CC[C@]3(C)[C@H](Cc4c(OC)oc(C)c(C)c4=O)C(=C)CC[C@@]3([H])[C@]1(C)CC=CO2</smiles> is A diterpenoid isolated from Sesquicillium candelabrum and has been shown to act as a blocker of the voltage-gated potassium channel Kv1.3. It has the role of metabolite . It has the role of potassium channel blocker .  It is also related to or classified as ketene acetal  . It is also related to or classified as diterpenoid  . It is also related to or classified as 4-pyranones , organic heterotricyclic compound , cyclic ether .


The molecule <smiles>[H][C@]12NC3=C(N[C@@]1([H])C1=C(S[W-](O)(=O)(=O)S1)[C@@H](COP(O)(O)=O)O2)C(=O)NC(N)=N3</smiles> <smiles>[H][C@]12NC3=C(N[C@@]1([H])C1=C(S[W-](O)(=O)(=O)S1)[C@@H](COP(O)(O)=O)O2)C(=O)NC(N)=N3</smiles> is A W-molybdopterin cofactor in which the coordinated tungsten species is WO2(OH). It is a conjugate acid of W(VI)O2(OH)-molybdopterin cofactor(4-) . It is also related to or classified as W-molybdopterin cofactor .


The molecule <smiles>[H][C@]1(O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]1O)O[C@H]1[C@@H](O[C@H](CO[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)[C@@H](OC(C)=O)[C@@H]1OC(=O)CCC)O[C@]1([H])[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H](CCCCCCCCC)CCCCCCCC(C)=O</smiles> <smiles>[H][C@]1(O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]1O)O[C@H]1[C@@H](O[C@H](CO[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)[C@@H](OC(C)=O)[C@@H]1OC(=O)CCC)O[C@]1([H])[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H](CCCCCCCCC)CCCCCCCC(C)=O</smiles> is A glycolipid with an unusual non-glycerol aglycone, 10-hydroxynonadecan-2-one that is glycosylated at the C10 hydroxy group by a branched tetrasaccharide residue. It is isolated from the marine sponge Caminus sphaeroconia and exhibits potent activity as an inhibitor of a type III bacterial secretory system. It has the role of metabolite . It has the role of antibacterial agent . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as glycolipid  . It is also related to or classified as acetate ester  . It is also related to or classified as butyrate ester  . It is also related to or classified as methyl ketone , tetrasaccharide derivative .


The molecule <smiles>[H][C@]12NC3=C(N[C@@]1([H])C1=C(S[W-]([O-])(=O)(=O)S1)[C@@H](COP([O-])([O-])=O)O2)C(=O)NC(N)=N3</smiles> <smiles>[H][C@]12NC3=C(N[C@@]1([H])C1=C(S[W-]([O-])(=O)(=O)S1)[C@@H](COP([O-])([O-])=O)O2)C(=O)NC(N)=N3</smiles> is an organophosphate oxoanion obtained by deprotonation of the OH groups of W(VI)O2(OH)-molybdopterin cofactor. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@@H]1C[C@H]2CC(=O)[C@@H]3C[C@H]2[C@H](C1)N(C)C3</smiles> <smiles>C[C@@H]1C[C@H]2CC(=O)[C@@H]3C[C@H]2[C@H](C1)N(C)C3</smiles> is Luciduline. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound .


The molecule <smiles>[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4cc(O)cc(O)c4c3=O)-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O</smiles> <smiles>[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4cc(O)cc(O)c4c3=O)-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O</smiles> is A quercetin O-glucoside consisting of quercetin having a beta-D-xylopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->6)-beta-D-glucopyranosyl residue at position 3. It is isolated from the leaves of Camellia japonica and exhibits antioxidant activity. It has the role of metabolite . It has the role of radical scavenger . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as trisaccharide derivative , quercetin O-glucoside .


The molecule <smiles>COc1cc(C=CC(=O)CC(O)=O)ccc1O</smiles> <smiles>COc1cc(C=CC(=O)CC(O)=O)ccc1O</smiles> is A 3-oxo monocarboxylic acid that is 3-oxopent-4-enoic acid substituted at position 5 by a 4-hydroxy-3-methoxyphenyl group. Its functional parent is cinnamic acid . It is also related to or classified as phenols  .   It is also related to or classified as enone  . It is also related to or classified as aromatic ether , 3-oxo monocarboxylic acid .


The molecule <smiles>[H][C@]12C[C@@H](OC(=O)c3ccccc3)[C@]3(C)[C@@](O)(CC[C@]3(O)[C@]1([H])CC=C1C[C@@H](O)CC[C@]21C)C(C)=O</smiles> <smiles>[H][C@]12C[C@@H](OC(=O)c3ccccc3)[C@]3(C)[C@@](O)(CC[C@]3(O)[C@]1([H])CC=C1C[C@@H](O)CC[C@]21C)C(C)=O</smiles> is A 20-oxo steroid that is 17alpha-pregn-5-en-20-one substituted by a benzoyloxy group at position 12 and hydroxy groups at positions 3, 14 and 17 (the 3beta,12beta,14beta stereoisomer). It is isolated from the roots of Calotropis gigantea and displays inhibitory effects towards chronic myelogenous leukemia K562 and human gastric cancer SGC-7901 cell lines. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  . It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as benzoate ester , 14beta-hydroxy steroid , 20-oxo steroid .


The molecule <smiles>[H][C@]12NC3=C(N[C@@]1([H])C1=C(S[Mo-](O)(=O)(=O)S1)[C@@H](COP(O)(O)=O)O2)C(=O)NC(N)=N3</smiles> <smiles>[H][C@]12NC3=C(N[C@@]1([H])C1=C(S[Mo-](O)(=O)(=O)S1)[C@@H](COP(O)(O)=O)O2)C(=O)NC(N)=N3</smiles> is an Mo-molybdopterin cofactor in which the coordinated molybdenum species is MoO2(OH). It is a conjugate acid of Mo(VI)O2(OH)-molybdopterin cofactor(4-) . It is also related to or classified as Mo-molybdopterin cofactor .


The molecule <smiles>[Na+].CCCCCC\C=C/CCCCCCCCCCCCC#C[C@@H](OS([O-])(=O)=O)C(O)=O</smiles> <smiles>[Na+].CCCCCC\C=C/CCCCCCCCCCCCC#C[C@@H](OS([O-])(=O)=O)C(O)=O</smiles> is an organic sodium salt which is the monosodium salt of callysponginol sulfonic acid A. It is isolated from the marine sponge Callyspongia truncata as a membrane type 1 matrix metalloproteinase (MT1-MMP) inhibitor. It has the role of metabolite . It has the role of matrix metalloproteinase inhibitor . It is also related to or classified as organic sodium salt .


The molecule <smiles>[H][C@]12NC3=C(N[C@@]1([H])C1=C(S[Mo-]([O-])(=O)(=O)S1)[C@@H](COP([O-])([O-])=O)O2)C(=O)NC(N)=N3</smiles> <smiles>[H][C@]12NC3=C(N[C@@]1([H])C1=C(S[Mo-]([O-])(=O)(=O)S1)[C@@H](COP([O-])([O-])=O)O2)C(=O)NC(N)=N3</smiles> is an organophosphate oxoanion obtained by deprotonation of the OH groups of Mo(VI)O2(OH)-molybdopterin cofactor. It is also related to or classified as Mo-molybdopterin cofactor , organophosphate oxoanion .


The molecule <smiles>[H][C@]12CCC(=C)[C@@H](Cc3cc(Br)cc(Br)c3O)[C@]1(C)CC[C@@H](Br)[C@]2(C)CCC(Cl)C(C)(C)Br</smiles> <smiles>[H][C@]12CCC(=C)[C@@H](Cc3cc(Br)cc(Br)c3O)[C@]1(C)CC[C@@H](Br)[C@]2(C)CCC(Cl)C(C)(C)Br</smiles> is A dibromophenol that is 2,4-dibromophenol substituted at position 6 by a decahydronaphthalen-1-ylmethyl group which in turn is substituted by a bromo, 4-bromo-3-chloro-4-methylpentyl group, two methyl groups and a methylidene group at positions 6, 5, 5, 8a and 2 respectively. A diterpenoid isolated from the Fijian red alga Callophycus serratus, it exhibits antibacterial, antimalarial and anticancer activities. It has the role of metabolite . It has the role of antibacterial agent . It has the role of antineoplastic agent . It has the role of antimalarial .  It is also related to or classified as organochlorine compound  . It is also related to or classified as dibromophenol , carbobicyclic compound .


The molecule <smiles>COc1cc(C=CC(=O)CC([O-])=O)ccc1O</smiles> <smiles>COc1cc(C=CC(=O)CC([O-])=O)ccc1O</smiles> is A 3-oxo monocarboxylic acid anion that is the conjugate base of feruloylacetic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 3-oxo monocarboxylic acid anion  .


The molecule <smiles>[H][C@]12CCC(=C)[C@@H](Cc3cc(Br)cc(Br)c3O)[C@]1(C)CC[C@@H](Br)[C@]2(C)CCC(Br)C(C)(C)Cl</smiles> <smiles>[H][C@]12CCC(=C)[C@@H](Cc3cc(Br)cc(Br)c3O)[C@]1(C)CC[C@@H](Br)[C@]2(C)CCC(Br)C(C)(C)Cl</smiles> is A dibromophenol that is 2,4-dibromophenol substituted at position 6 by a decahydronaphthalen-1-ylmethyl group which in turn is substituted by a bromo, 3-bromo-4-chloro-4-methylpentyl group, two methyl groups and a methylidene group at positions 6, 5, 5, 8a and 2 respectively. A diterpenoid isolated from the Fijian red alga Callophycus serratus, it exhibits antibacterial, antimalarial and anticancer activities. It has the role of metabolite . It has the role of antibacterial agent . It has the role of antineoplastic agent . It has the role of antimalarial .  It is also related to or classified as organochlorine compound  . It is also related to or classified as dibromophenol , carbobicyclic compound .


The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)c1ccccc1</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)c1ccccc1</smiles> is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxy-3-phenylpropionyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>[H][C@]12CCC(=C)[C@@H](Cc3cc(cc(Br)c3O)C(O)=O)[C@]1(C)CC[C@@H](Br)[C@]2(C)CCC=C(C)C</smiles> <smiles>[H][C@]12CCC(=C)[C@@H](Cc3cc(cc(Br)c3O)C(O)=O)[C@]1(C)CC[C@@H](Br)[C@]2(C)CCC=C(C)C</smiles> is A monohydroxybenzoic acid that is 3-bromo-4-hydroxybenzoic acid substituted at position 5 by a decahydronaphthalen-1-ylmethyl group which in turn is substituted by a bromo, two methyl groups, a methylidene and a 4-methylpent-3-en-1-yl group at positions 6, 5, 8a, 2 and 5 respectively. A diterpenoid isolated from the Fijian red alga Callophycus serratus, it exhibits antibacterial, antimalarial and anticancer activities. It has the role of metabolite . It has the role of antibacterial agent . It has the role of antineoplastic agent . It has the role of antimalarial . It is also related to or classified as diterpenoid  .   It is also related to or classified as organobromine compound  . It is also related to or classified as monohydroxybenzoic acid , carbobicyclic compound .


The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)c1ccccc1</smiles> <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)c1ccccc1</smiles> is A 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxy-3-phenylpropionic acid. Its functional parent is 3-hydroxy-3-phenylpropionic acid . It is a conjugate acid of 3-hydroxy-3-phenylpropionyl-CoA(4-) . It is also related to or classified as 3-hydroxyacyl-CoA  .


The molecule <smiles>[H][C@]12CCC(=C)[C@@H](Cc3cc(ccc3O)C(O)=O)[C@]1(C)CC[C@@H](Br)[C@]2(C)CCC=C(C)C</smiles> <smiles>[H][C@]12CCC(=C)[C@@H](Cc3cc(ccc3O)C(O)=O)[C@]1(C)CC[C@@H](Br)[C@]2(C)CCC=C(C)C</smiles> is A monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted at position 3 by a decahydronaphthalen-1-ylmethyl group which in turn is substituted by a bromo, two methyl groups, a methylidene and a 4-methylpent-3-en-1-yl group at positions 6, 5, 8a, 2 and 5 respectively. A diterpenoid isolated from the Fijian red alga Callophycus serratus, it exhibits antibacterial, antimalarial and anticancer activities. It has the role of metabolite . It has the role of antibacterial agent . It has the role of antineoplastic agent . It has the role of antimalarial . It is also related to or classified as diterpenoid  .   It is also related to or classified as organobromine compound  . It is also related to or classified as monohydroxybenzoic acid , carbobicyclic compound .


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O</smiles> is A linear amino pentasaccharide comprising N-acetyl-beta-D-glucosamine at the reducing end with an N-acetyl-beta-D-glucosaminyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl moiety at the 4-position. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino pentasaccharide .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC1=CCc2cc(ccc2OC1)C(O)=O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC1=CCc2cc(ccc2OC1)C(O)=O</smiles> is an organic heterobicyclic compound that is 2,5-dihydro-1-benzoxepine-7-carboxylic acid substituted by a (3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl group at position 3. It is isolated from the Fijian red alga Callophycus serratus and exhibits antibacterial, antimalarial and anticancer activities. It has the role of metabolite . It has the role of antibacterial agent . It has the role of antineoplastic agent . It has the role of antimalarial .  It is also related to or classified as diterpenoid  . It is also related to or classified as benzoic acids , organic heterobicyclic compound , cyclic ether .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]1CO)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]1CO)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O</smiles> is A linear amino pentasaccharide comprising beta-D-glucose at the reducing end with an N-acetyl-beta-D-glucosaminyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-beta-D-galactosyl moiety at the 4-position. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino pentasaccharide .


The molecule <smiles>[H][C@@]12Cc3cc(ccc3OC=C1CC[C@H](Br)[C@@]2(C)CC[C@@H]1C(=C)CC[C@H](Br)C1(C)C)C(O)=O</smiles> <smiles>[H][C@@]12Cc3cc(ccc3OC=C1CC[C@H](Br)[C@@]2(C)CC[C@@H]1C(=C)CC[C@H](Br)C1(C)C)C(O)=O</smiles> is A dibenzooxepine diterpenoid that is hexahydrodibenzo[b,e]oxepine-2-carboxylic acid with an isolated double bond between positions 6 and 6a and is substituted by a bromo, a 2-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]ethyl and a methyl group at positions 9, 10 and 10 respectively (the 9S,10S,10aR stereoisomer). It is isolated from the Fijian red alga Callophycus serratus and exhibits antibacterial, antimalarial and anticancer activities. It has the role of metabolite . It has the role of antibacterial agent . It has the role of antineoplastic agent . It has the role of antimalarial .  It is also related to or classified as diterpenoid  . It is also related to or classified as organobromine compound  . It is also related to or classified as benzoic acids , cyclic ether , dibenzooxepine .


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> is an amino trisaccharide consisting of N-acetyl-alpha-D-glucosamine, beta-D-galactose and N-acetyl-D-glucosamine residues all linked sequentially (1->4). It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>[H][C@@]12Cc3cc(ccc3OC=C1CC[C@H](Br)[C@@]2(C)CC[C@@H]1[C@@](C)(O)CC[C@H](Br)C1(C)C)C(O)=O</smiles> <smiles>[H][C@@]12Cc3cc(ccc3OC=C1CC[C@H](Br)[C@@]2(C)CC[C@@H]1[C@@](C)(O)CC[C@H](Br)C1(C)C)C(O)=O</smiles> is A dibenzooxepine diterpenoid that is hexahydrodibenzo[b,e]oxepine-2-carboxylic acid with an isolated double bond between positions 6 and 6a and is substituted by a bromo, 2-[(1S,3S,6S)-3-bromo-6-hydroxy-2,2,6-trimethylcyclohexyl]ethyl and a methyl group at positions 9, 10 and 10 respectively (the 9S,10S,10aR stereoisomer). An isomer of callophycoic acid C, it is isolated from the Fijian red alga Callophycus serratus and exhibits antibacterial, antimalarial and anticancer activities. It has the role of metabolite . It has the role of antibacterial agent . It has the role of antineoplastic agent . It has the role of antimalarial .  It is also related to or classified as diterpenoid  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as organobromine compound  . It is also related to or classified as benzoic acids , cyclic ether , dibenzooxepine .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O</smiles> is an amino trisaccharide consisting of N-acetyl-alpha-D-glucosamine, beta-D-galactose and N-acetyl-D-glucosamine residues linked sequentially (1->4) and (1->3). It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>[H][C@]1(CC[C@]2([H])[C@H]3CN(C)[C@H]4C[C@H](C)C[C@@]([H])(CC2=N1)[C@@]4([H])C3)C[C@@]1([H])C[C@H](C)C[C@@]2([H])N(CCC[C@@]12[H])C(C)=O</smiles> <smiles>[H][C@]1(CC[C@]2([H])[C@H]3CN(C)[C@H]4C[C@H](C)C[C@@]([H])(CC2=N1)[C@@]4([H])C3)C[C@@]1([H])C[C@H](C)C[C@@]2([H])N(CCC[C@@]12[H])C(C)=O</smiles> is lucidine B. It is also related to or classified as organonitrogen heterocyclic compound , decahydroquinoline alkaloid , tertiary amino compound .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C</smiles> is a cholesterol ester obtained by the formal condensation of cholesterol with (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid. It has a role as a mouse metabolite. It derives from an alpha-linolenic acid.


The molecule <smiles>[H][C@]12C[C@@H](C#N)N(C(=O)[C@@H](N)C34CC5CC(CC(O)(C5)C3)C4)[C@@]1([H])C2</smiles> <smiles>[H][C@]12C[C@@H](C#N)N(C(=O)[C@@H](N)C34CC5CC(CC(O)(C5)C3)C4)[C@@]1([H])C2</smiles> is A monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2S)-amino(3-hydroxyadamantan-1-yl)acetic acid with the amino group of (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carbonitrile. Used in its monohydrate form for the treatment of Type II diabetes. It has the role of hypoglycemic agent . It has the role of EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor . It is also related to or classified as nitrile  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as azabicycloalkane , adamantanes .


The molecule <smiles>[H][C@@]12Cc3cc(ccc3OCC1=CC[C@H](Br)[C@@]2(C)CC[C@@H]1[C@@](C)(O)CC[C@H](Br)C1(C)C)C(O)=O</smiles> <smiles>[H][C@@]12Cc3cc(ccc3OCC1=CC[C@H](Br)[C@@]2(C)CC[C@@H]1[C@@](C)(O)CC[C@H](Br)C1(C)C)C(O)=O</smiles> is A dibenzooxepine diterpenoid that is hexahydrodibenzo[b,e]oxepine-2-carboxylic acid with an isolated double bond between positions 6a and 7 and is substituted by a bromo, 2-[(1S,3S,6S)-3-bromo-6-hydroxy-2,2,6-trimethylcyclohexyl]ethyl and a methyl group at positions 9, 10 and 10 respectively (the 9S,10S,10aR stereoisomer). It is isolated from the Fijian red alga Callophycus serratus and exhibits antibacterial, antimalarial and anticancer activities. It has the role of metabolite . It has the role of antibacterial agent . It has the role of antineoplastic agent . It has the role of antimalarial .  It is also related to or classified as diterpenoid  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as organobromine compound  . It is also related to or classified as benzoic acids , cyclic ether , dibenzooxepine .


The molecule <smiles>OC(=O)c1cnccn1</smiles> <smiles>OC(=O)c1cnccn1</smiles> is the parent compound of the class of pyrazinecarboxylic acids, that is pyrazine bearing a single carboxy substituent. The active metabolite of the antitubercular drug pyrazinamide. It has the role of antitubercular agent . It has the role of drug metabolite . It is a conjugate acid of pyrazine-2-carboxylate . It is also related to or classified as pyrazinecarboxylic acid .


The molecule <smiles>[H][C@@]12Cc3cc(ccc3OC=C1CC[C@H](Br)[C@@]2(C)CC\C=C(/C)CCC=C(C)C)C(O)=O</smiles> <smiles>[H][C@@]12Cc3cc(ccc3OC=C1CC[C@H](Br)[C@@]2(C)CC\C=C(/C)CCC=C(C)C)C(O)=O</smiles> is A dibenzooxepine diterpenoid that is hexahydrodibenzo[b,e]oxepine with an isolated double bond between positions 6 and 6a and is substituted by a bromo, a carboxy, a 3E-4,8-dimethylnona-3,7-dien-1-yl and a methyl group at positions 9, 2, 10 and 10 respectively (the 9S,10S,10aR stereoisomer). An isomer of callophycoic acid A, it is isolated from the Fijian red alga Callophycus serratus and exhibits antibacterial, antimalarial and anticancer activities. It has the role of metabolite . It has the role of antibacterial agent . It has the role of antimalarial .  It is also related to or classified as diterpenoid  . It is also related to or classified as organobromine compound  . It is also related to or classified as benzoic acids , cyclic ether , dibenzooxepine .


The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C(=S)CCC(O)=O</smiles> <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C(=S)CCC(O)=O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 4-carboxy-2-thioxobutanoic acid. It is a conjugate acid of 4-carboxylato-2-thioxobutanoyl-CoA(5-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>[H][C@@]12Cc3cc(ccc3OCC1=CC[C@H](Br)[C@@]2(C)CC\C=C(/C)CCC=C(C)C)C(O)=O</smiles> <smiles>[H][C@@]12Cc3cc(ccc3OCC1=CC[C@H](Br)[C@@]2(C)CC\C=C(/C)CCC=C(C)C)C(O)=O</smiles> is A dibenzooxepine diterpenoid that is hexahydrodibenzo[b,e]oxepine with an isolated double bond between positions 6a and 7 and is substituted by a bromo, a carboxy, a 3E-4,8-dimethylnona-3,7-dien-1-yl and a methyl group  at positions 9, 2, 10 and 10 respectively (the 9S,10S,10aR stereoisomer). It is isolated from the Fijian red alga Callophycus serratus and exhibits antibacterial, antimalarial and anticancer activities. It has the role of metabolite . It has the role of antibacterial agent . It has the role of antineoplastic agent . It has the role of antimalarial .  It is also related to or classified as diterpenoid  . It is also related to or classified as organobromine compound  . It is also related to or classified as benzoic acids , cyclic ether , dibenzooxepine .


The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C(=S)CCC([O-])=O</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)C(O)C(=O)NCCC(=O)NCCSC(=O)C(=S)CCC([O-])=O</smiles> is an acyl-CoA oxoanion obtained by deprotonation of the phosphate, diphosphate and carboxy groups of 4-carboxy-2-thioxobutanoyl-CoA. It is also related to or classified as acyl-CoA oxoanion .


The molecule <smiles>[H][C@]1(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](O)[C@H](O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](C)NC(=O)[C@H](C)[C@H](O)[C@H](C)CC(C)C)[C@@H](C)[C@@H](C)C(N)=O)[C@@H](C)OC(=O)[C@H](C)N(C)C(=O)[C@]([H])(NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCNC(N)=N)NC1=O)[C@H](OC)c1ccc(O)cc1)[C@@H](C)O</smiles> <smiles>[H][C@]1(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](O)[C@H](O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](C)NC(=O)[C@H](C)[C@H](O)[C@H](C)CC(C)C)[C@@H](C)[C@@H](C)C(N)=O)[C@@H](C)OC(=O)[C@H](C)N(C)C(=O)[C@]([H])(NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCNC(N)=N)NC1=O)[C@H](OC)c1ccc(O)cc1)[C@@H](C)O</smiles> is A 10-membered cyclodepsipeptide containing four amino acids in the L- configuration, Ala, Leu, Thr (2 residues); one (Arg) in the  D-configuration; two N-methyl amino acids, N-MeAla and N-MeGln; a methoxy tyrosine, a 3, 4-dimethyl-L-glutamine, and a 4-amino-7-guanidino-2,3 dihydroxypentanoic acid (AGDHE), formally derived from L-Arg. It is obtained from the shallow water sponge Callipelta and has been found to show activity against HIV virus. It has the role of metabolite . It has the role of antifungal agent . It has the role of anti-HIV-1 agent .  It is also related to or classified as oligopeptide  . It is also related to or classified as phenols  . It is also related to or classified as cyclodepsipeptide  . It is also related to or classified as lactone  . It is also related to or classified as guanidines .


The molecule <smiles>[H]C(=O)Cc1ccc([O-])c(c1)[N+]([O-])=O</smiles> <smiles>[H]C(=O)Cc1ccc([O-])c(c1)[N+]([O-])=O</smiles> is A phenolate anion that is the conjugate base of 4-hydroxy-3-nitrophenylacetaldehyde; major species at pH 7.3. It is also related to or classified as phenolate anion .


The molecule <smiles>CCCc1cc(=O)oc2c3[C@@H](O)[C@H](C)[C@H](C)Oc3c3C=CC(C)(C)Oc3c12</smiles> <smiles>CCCc1cc(=O)oc2c3[C@@H](O)[C@H](C)[C@H](C)Oc3c3C=CC(C)(C)Oc3c12</smiles> is Calanolide F. It has the role of metabolite . It is also related to or classified as coumarins .


The molecule <smiles>[NH3+]CCc1ccc([O-])c(c1)N(=O)=O</smiles> <smiles>[NH3+]CCc1ccc([O-])c(c1)N(=O)=O</smiles> is A zwitterion obtained by transfer of a proton from the phenol to the amino group of 3-nitrotyramine; major species at pH 7.3. It is also related to or classified as zwitterion  .


The molecule <smiles>CCCC1CC(=O)Oc2c1c1OC(C)(C)C=Cc1c(O)c2C(=O)C(C)C(C)O</smiles> <smiles>CCCC1CC(=O)Oc2c1c1OC(C)(C)C=Cc1c(O)c2C(=O)C(C)C(C)O</smiles> is Calanolide E2 (diastereoisomer of calanolide E1). It has the role of metabolite . It is also related to or classified as coumarins .


The molecule <smiles>O1C[C@@H](O)[C@H](O)C1=O</smiles> <smiles>O1C[C@@H](O)[C@H](O)C1=O</smiles> is A butan-4-olide that is dihydrofuran-2-one substituted at C-3 and C-4 by hydroxy groups (the 3S,4R-diastereomer).  It is also related to or classified as diol  . It is also related to or classified as butan-4-olide .


The molecule <smiles>CCCc1cc(=O)oc2c3[C@@H](O)[C@@H](C)[C@H](C)Oc3c3C=CC(C)(C)Oc3c12</smiles> <smiles>CCCc1cc(=O)oc2c3[C@@H](O)[C@@H](C)[C@H](C)Oc3c3C=CC(C)(C)Oc3c12</smiles> is an organic heterotetracyclic compound that is 11,12-dihydro-2H,6H,10H-dipyrano[2,3-f:2',3'-h]chromen-2-one substituted by a hydroxy group at position 12, methyl groups at positions 6, 6, 10 and 11 and a propyl group at position 4 (the 10S,11R,12S stereoisomer). Isolated from Calophyllum lanigerum var austrocoriaceum and Calophyllum brasiliense, it exhibits potent activity against HIV-1 reverse transcriptase. It has the role of HIV-1 reverse transcriptase inhibitor . It has the role of plant metabolite . It is also related to or classified as delta-lactone  . It is also related to or classified as secondary alcohol  . It is also related to or classified as cyclic ether , organic heterotetracyclic compound .


The molecule <smiles>C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO</smiles> <smiles>C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO</smiles> is an 11-oxo steroid that is corticosterone in which the hydroxy substituent at the 11beta position has been oxidised to give the corresponding ketone. It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is corticosterone . It is also related to or classified as primary alpha-hydroxy ketone  .   It is also related to or classified as 11-oxo steroid  . It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as 21-hydroxy steroid , 20-oxo steroid , corticosteroid .


The molecule <smiles>CCCc1cc(=O)oc2c3[C@@H](O)[C@H](C)[C@@H](C)Oc3c3C=CC(C)(C)Oc3c12</smiles> <smiles>CCCc1cc(=O)oc2c3[C@@H](O)[C@H](C)[C@@H](C)Oc3c3C=CC(C)(C)Oc3c12</smiles> is an organic heterotetracyclic compound that is 11,12-dihydro-2H,6H,10H-dipyrano[2,3-f:2',3'-h]chromen-2-one substituted by a hydroxy group at position 12, methyl groups at positions 6, 6, 10 and 11 and a propyl group at position 4 (the 10R,11S,12S stereoisomer). Isolated from Calophyllum lanigerum var austrocoriaceum and Calophyllum brasiliense, it exhibits potent activity against HIV-1 reverse transcriptase. It has the role of HIV-1 reverse transcriptase inhibitor . It has the role of plant metabolite . It is also related to or classified as delta-lactone  . It is also related to or classified as secondary alcohol  . It is also related to or classified as cyclic ether , organic heterotetracyclic compound .


The molecule <smiles>[H][C@]1(O[C@@H]2O[C@@H](C)[C@H](OC(=O)\C=C\c3ccc(O)c(O)c3)[C@@H](O)[C@H]2O)[C@@H](OC[C@H](O)[C@@H]1O)Oc1c(oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O)-c1ccc(O)c(O)c1</smiles> <smiles>[H][C@]1(O[C@@H]2O[C@@H](C)[C@H](OC(=O)\C=C\c3ccc(O)c(O)c3)[C@@H](O)[C@H]2O)[C@@H](OC[C@H](O)[C@@H]1O)Oc1c(oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O)-c1ccc(O)c(O)c1</smiles> is A quercetin O-glucoside in which a 4''-O-caffeoyl-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranosyl and a beta-D-glucopyranosyl moiety is attached respectively via a glycosidic linkage to positions 3 and 7 of quercetin. It is isolated from the aerial parts of Putoria calabrica and exhibits radical scavenging activity. It has the role of metabolite . It has the role of radical scavenger . Its functional parent is trans-caffeic acid . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as catechols  . It is also related to or classified as cinnamate ester , quercetin O-glucoside .


The molecule <smiles>[H][C@]1(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](OC[C@H](O)[C@@H]1O)Oc1c(oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O)-c1ccc(O)c(O)c1</smiles> <smiles>[H][C@]1(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](OC[C@H](O)[C@@H]1O)Oc1c(oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O)-c1ccc(O)c(O)c1</smiles> is A quercetin O-glucoside in which a alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranosyl and a beta-D-glucopyranosyl residue is attached respectively via a glycosidic linkage at positions 3 and 7 of quercetin. It is isolated from the aerial parts of  Putoria calabrica and exhibits radical scavenging activity. It has the role of metabolite . It has the role of radical scavenger . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as quercetin O-glucoside .


The molecule <smiles>O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1O)C([O-])=O</smiles> <smiles>O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1O)C([O-])=O</smiles> is A quinate that is the conjugate base of (-)-quinic acid. It has the role of plant metabolite . It is also related to or classified as quinate .


The molecule <smiles>Nc1ncnc2n([C@H]3C[C@H](O)[C@@H](COP(O)(O)=O)O3)c(=O)[nH]c12</smiles> <smiles>Nc1ncnc2n([C@H]3C[C@H](O)[C@@H](COP(O)(O)=O)O3)c(=O)[nH]c12</smiles> is A purine 2'-deoxyribonucleoside 5'-diphosphate that is the 8-oxo derivative of dADP. Its functional parent is 2'-deoxyadenosine 5'-monophosphate . It is a conjugate acid of 8-oxo-dAMP(2-) . It is also related to or classified as purine 2'-deoxyribonucleoside 5'-diphosphate .


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](OC(=O)\C=C/c5ccc(O)c(O)c5)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CC[C@@H](C(C)=C)[C@]21[H]</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](OC(=O)\C=C/c5ccc(O)c(O)c5)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CC[C@@H](C(C)=C)[C@]21[H]</smiles> is A pentacyclic triterpenoid that is the cinnamate ester obtained by the formal condensation of the carboxylic group of cis-caffeic acid with the hydroxy group of lupeol (the 3beta stereoisomer). It is isolated from the fruits of Bruguiera parviflora and exhibits antimalarial activity. It has the role of metabolite . It has the role of antimalarial . Its functional parent is cis-caffeic acid . Its functional parent is lupeol .  It is also related to or classified as catechols  . It is also related to or classified as pentacyclic triterpenoid , cinnamate ester .


The molecule <smiles>NC1=NC=NC2=C1NC(N2[C@@H]3O[C@H](COP(=O)(OP(=O)(O)O)O)[C@@H](O)C3)=O</smiles> <smiles>NC1=NC=NC2=C1NC(N2[C@@H]3O[C@H](COP(=O)(OP(=O)(O)O)O)[C@@H](O)C3)=O</smiles> is A purine 2'-deoxyribonucleoside 5'-diphosphate that is the 8-oxo derivative of dADP. Its functional parent is dADP . It is a conjugate acid of 8-oxo-dADP(3-) . It is also related to or classified as purine 2'-deoxyribonucleoside 5'-diphosphate .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O</smiles> is an all-trans-polyprenyl diphosphate composed from eight isoprenyl units. It has the role of Escherichia coli metabolite . It is a conjugate acid of all-trans-octaprenyl diphosphate(3-) . It is also related to or classified as octaprenyl diphosphate  . It is also related to or classified as all-trans-polyprenyl diphosphate .


The molecule <smiles>COC(=O)COC(=O)\C=C\c1ccc(O)c(O)c1</smiles> <smiles>COC(=O)COC(=O)\C=C\c1ccc(O)c(O)c1</smiles> is A cinnamate ester obtained by the condensation of trans-caffeic acid with methyl hydroxyacetate. It is isolated from the leaves of Parthenocissus tricuspidata and exhibits antioxidant activity. It has the role of radical scavenger . It has the role of plant metabolite . Its functional parent is trans-caffeic acid . Its functional parent is glycolic acid . It is also related to or classified as methyl ester  . It is also related to or classified as catechols  . It is also related to or classified as cinnamate ester .


The molecule <smiles>[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@@H](O)[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> <smiles>[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@@H](O)[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> is A pentacyclic triterpenoid that is olean-12-ene substituted by hydroxy groups at positions 2 and 3 and a carboxy group at position 28 (the 2alpha,3beta stereoisomer). It is isolated from Olea europaea and Salvia canariensis and exhibits anti-inflammatory, antioxidant and antineoplastic activity. It has the role of antioxidant . It has the role of antineoplastic agent . It has the role of anti-inflammatory agent . It has the role of plant metabolite . It is also related to or classified as pentacyclic triterpenoid , dihydroxy monocarboxylic acid .


The molecule <smiles>[H][C@@]12[C@H](C)[C@@H](O)O[C@@]3(CCC1=O)C=CC[C@H](C)[C@@]23C</smiles> <smiles>[H][C@@]12[C@H](C)[C@@H](O)O[C@@]3(CCC1=O)C=CC[C@H](C)[C@@]23C</smiles> is A sesquiterpenoid of the class of nardosinane-type terpenoids isolated from the Formosan soft coral Lemnalia flava, and has been shown to exhibit neuroprotective activity. It has the role of neuroprotective agent . It has the role of coral metabolite .   It is also related to or classified as secondary alcohol  . It is also related to or classified as sesquiterpenoid , organic heterotricyclic compound , cyclic ether , cyclic ketone .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> is an amino disaccharide consisting of an beta-D-glucose residue having an N-acetyl-beta-D-glucosaminyl residue attached at the 2-position. It is also related to or classified as amino disaccharide , glycosylglucose derivative .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)C)O)O)O)CO)O[C@H]6[C@H]([C@H](O[C@H]([C@@H]6O)O[C@@H]7[C@H](OC([C@@H]([C@H]7O)O)O)CO)CO)O)NC(=O)C)O)O)O</smiles> is a branched derivative heptasaccharide consisting of the tetrasaccharide derivative beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose where the galactosyl residue at the non-reducing end has alpha-L-fucosyl and N-acetyl-alpha-D-galactosaminyl residues attached at the 2- and 3-positions respectively and the glucosaminyl residue has an alpha-L-fucosyl residue attached at the 3-position. It is a galactosamine oligosaccharide, a glucosamine oligosaccharide and a heptasaccharide derivative.


The molecule <smiles>COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O</smiles> is an anthocyanin cation that is petunidin substituted at position 3 by a beta-D-glucosyl residue It has a role as a metabolite and an antioxidant. It is an anthocyanin cation, a beta-D-glucoside and an aromatic ether. It derives from a petunidin.


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)O)O)CO)O)OS(=O)(=O)O)O)O</smiles> is a disaccharide derivative that is 4-O-(D-galactopyranosyl)-D-glucopyranose in which the hydroxy group at position 2 of the galactopyranose moiety has been converted into the corresponding hydrogen sulfate derivative. It is a disaccharide derivative, a partially-defined glycan and an oligosaccharide sulfate.


The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C[N+](=C4N)[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(OP(=O)(O1)O)O)O)O)OP(=O)(O)O)O</smiles> is a cyclic purine nucleotide that is cyclic ADP-ribose substituted at position O-2' by a phospho group. It has a role as a signalling molecule, a calcium channel agonist and a metabolite. It is a nucleotide-sugar and a cyclic purine nucleotide. It derives from a cyclic ADP-ribose. It is a conjugate acid of a 2'-phospho-cyclic ADP-ribose(3-).


The molecule <smiles>C1=CC(=CC=C1C(=O)NN)[N+](=O)[O-]</smiles> is a C-nitro compound in which the nitro group is substituted into the 4-position of benzohydrazide. It derives from a benzohydrazide.


The molecule <smiles>C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO</smiles> is N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a triacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as oleoyl while that at position 3 is specifed as linoleoyl. It has a role as a mouse metabolite. It is a triacyl-sn-glycerol and a linoleoyl containing 1,2,3-triacyl-sn-glycerol. It derives from a linoleic acid and an oleic acid.


The molecule <smiles>CC1=NSC(=C1)NC(=O)NC2=CC3=C(C=C2)N(C=C3)C</smiles> is a member of ther class of ureas that is urea in which a hydrogen attached to one of the nitrogens has been replaced by an N-methylindol-5-yl group, while a hydrogen attached to the other nitrogen has been replaced by a 3-methyl-1,2-thiazol-5-yl group. It is a potent and selective antagonist for the 5-hydroxytryptamine 2B (5-HT2B) receptor. It has a role as a receptor modulator and a serotonergic antagonist. It is a member of ureas, a member of indoles and a member of 1,2-thiazoles.


The molecule <smiles>[H][C@@]12CC[C@@]34O[C@@]([H])(O1)[C@@H](C)[C@@]2([H])[C@]3(C)[C@@H](C)CC=C4</smiles> <smiles>[H][C@@]12CC[C@@]34O[C@@]([H])(O1)[C@@H](C)[C@@]2([H])[C@]3(C)[C@@H](C)CC=C4</smiles> is A  sesquiterpenoid of the class of nardosinane-type terpenoids isolated from the Formosan soft coral Lemnalia flava, and has been shown to exhibit neuroprotective activity. It has the role of neuroprotective agent . It has the role of anti-inflammatory agent . It has the role of coral metabolite . It is also related to or classified as sesquiterpenoid , cyclic ether , organic heterotetracyclic compound .


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=NC=CS3)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=NC=CS3)C</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O</smiles> is an alpha-D-Glcp-(1->3)-L-Rhap in which the carbon bearing the anomeric hydroxy group has alpha configuration. It has the role of epitope . It is also related to or classified as alpha-D-Glcp-(1->3)-L-Rhap  .


The molecule <smiles>C([C@@H](C(=O)[O-])OP(=O)([O-])[O-])S(=O)(=O)[O-]</smiles> is a quadruply-charged carboxyalkyl phosphate oxoanion resulting from global deprotonation of (2R)-O-phospho-3-sulfolactic acid. It derives from a (R)-lactate. It is a conjugate base of a (2R)-O-phospho-3-sulfolactic acid.


The molecule <smiles>C1[C@H]([C@@H]([C@H](C(O1)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O</smiles> is a glycosylxylose consisting of beta-D-glucopyranuronic acid and D-xylopyranose residues joined in sequence by a (1->4) glycosidic bond. It is a glycosylxylose and a monocarboxylic acid. It derives from a beta-D-glucuronic acid and a D-xylopyranose.


The molecule <smiles>CC[C@@](C)(C(=O)C(=O)[O-])O</smiles> is the (S)-enantiomer of 3-hydroxy-3-methyl-2-oxopentanoate. It is a conjugate base of a (S)-3-hydroxy-3-methyl-2-oxopentanoic acid. It is an enantiomer of a (R)-3-hydroxy-3-methyl-2-oxopentanoate.


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])O)O</smiles> is octaanion of 1D-myo-inositol 1,4,5,6-tetrakisphosphate arising from global deprotonation of the phosphate OH groups. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 1D-myo-inositol 1,4,5,6-tetrakisphosphate.


The molecule <smiles>CCCC(C)CC</smiles> is an alkane that is hexane substituted by a methyl group at position 3. It has a role as a human metabolite. It is an alkane and a volatile organic compound.


The molecule <smiles>OC(=O)[C@H](CC(O)=O)C</smiles> <smiles>OC(=O)[C@H](CC(O)=O)C</smiles> is A 2-methylbutanedioic acid in which the methyl group at position 2 has S-configuration. It is a conjugate acid of (2S)-methylsuccinate(2-) . It is also related to or classified as 2-methylbutanedioic acid  .


The molecule <smiles>[H]OCl(=O)(=O)=O</smiles> <smiles>[H]OCl(=O)(=O)=O</smiles> is perchloric acid. It is a conjugate acid of perchlorate . It is also related to or classified as chlorine oxoacid .


The molecule <smiles>C1=C(NC(=N1)CC[C@@H](C(=O)O)N)C[C@@H](C(=O)O)N</smiles> is a 2-(3-amino-3-carboxypropyl)-L-histidine in which position 3 on the side-chain has S-configuration. It is a tautomer of a 2-[(3S)-3-amino-3-carboxypropyl]-L-histidine dizwitterion.


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@@H]1OC)C)C)CCC4=CC=CC=C4</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@@H]1OC)C)C)CCC4=CC=CC=C4</smiles> is N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-phenylethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=[NH+]C(=CC=C1)C#CC2=CC=CC=C2</smiles> is a pyridinium ion that is the conjugate acid of 2-methyl-6-(phenylethynyl)pyridine, arising from protonation of the pyridine nitrogen. It is a conjugate acid of a 2-methyl-6-(phenylethynyl)pyridine.


The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)OC(O)[C@H](O)[C@H]4O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)OC(O)[C@H](O)[C@H]4O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A linear tetrasaccharide comprising three successive D-galactosyl residues and a glucosyl residue at the reducing end joined by sequential alpha-(1->4)-, beta-(1->3)- and beta-(1->4)-linkages. It is also related to or classified as tetrasaccharide  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC</smiles> is a wax ester resulting from the formal condensation of both the hydroxy groups of hexadecane-1,2-diol with two molecules of palmitic acid. It is a hexadecanoate ester and a wax ester. It derives from a hexadecanoic acid and a 1,2-hexadecanediol.


The molecule <smiles>CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CSC3=CC=NC=C3)SC1)C(=O)[O-].[Na+]</smiles> is the sodium salt of cephapirin. A first-generation cephalosporin antibiotic, it is effective against gram-negative and gram-positive organisms. Being more resistant to beta-lactamases than penicillins, it is effective agains most staphylococci, though not methicillin-resistant staphylococci. It has a role as an antibacterial drug. It is a cephalosporin and an organic sodium salt. It contains a cephapirin(1-).


The molecule <smiles>[H][C@@]1(O[C@H]2CC[C@@]3(C)C(C2)=CC[C@]2([H])[C@]3([H])CC[C@]3(C)[C@]([H])(CC[C@@]23[H])[C@H](C)\C=C\[C@@H](CC)C(C)C)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>[H][C@@]1(O[C@H]2CC[C@@]3(C)C(C2)=CC[C@]2([H])[C@]3([H])CC[C@]3(C)[C@]([H])(CC[C@@]23[H])[C@H](C)\C=C\[C@@H](CC)C(C)C)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A  steroid saponin that is (3beta,22E)-stigmasta-5,22-dien-3-ol attached to a beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It is isolated from   Symplocos lancifolia. It has the role of metabolite . Its functional parent is stigmasterol . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as phytosterols , steroid saponin , monosaccharide derivative .


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)CO)O)O)O)O)O</smiles> is a quercetin O-glucoside that is quercetin attached to a beta-D-sambubiosyl residue at position 3 via a glycosidc linkage. It has a role as an antioxidant and a plant metabolite. It is a quercetin O-glucoside, a disaccharide derivative and a tetrahydroxyflavone.


The molecule <smiles>CCCC1=CC2=C(CO1)C(=O)[C@]([C@@H](C2)OC(=O)C3=C(C(=C(C=C3C)O)O)OC)(C)O</smiles> is an azaphilone that is 5,6,7,8-tetrahydro-1H-isochromene substituted by a hydroxy group and a methyl group at position 7, an oxo group at position 8, a propyl group at position 3 and a (3,4-dihydroxy-2-methoxy-6-methylbenzoyl)oxy group at position 6. Isolated from Penicillium commune, it exhibits antibacterial and antineoplastic activities. It has a role as an antineoplastic agent and a Penicillium metabolite. It is an aromatic ether, an azaphilone, a benzoate ester, a member of catechols, a member of isochromenes, a tertiary alcohol and a tertiary alpha-hydroxy ketone.


The molecule <smiles>[H][C@]1(CCCN1C)C1=CC=CN=C1</smiles> <smiles>[H][C@]1(CCCN1C)C1=CC=CN=C1</smiles> is A 3-(1-methylpyrrolidin-2-yl)pyridine in which the chiral centre has S-configuration. The naturally occurring and most active enantiomer of nicotine, isolated from Nicotiana tabacum. It has the role of phytogenic insecticide . It has the role of psychotropic drug . It has the role of anxiolytic drug . It has the role of xenobiotic . It has the role of nicotinic acetylcholine receptor agonist . It has the role of peripheral nervous system drug . It has the role of immunomodulator . It has the role of teratogenic agent . It has the role of neurotoxin . It has the role of mitogen . It has the role of biomarker . It has the role of plant metabolite . It is also related to or classified as 3-(1-methylpyrrolidin-2-yl)pyridine  .


The molecule <smiles>[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> <smiles>[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> is A  pentacyclic triterpenoid that is  olean-12-en-28-oic acid substituted by hydroxy groups at positions 2, 3 and 23 (the 2alpha,3beta stereoisomer). Isolated from Symplocos lancifolia and Juglans sinensis, it exhibits antioxidant and antimicrobial activities. It has the role of antioxidant . It has the role of metabolite . It has the role of antibacterial agent . It has the role of antifungal agent . It is also related to or classified as pentacyclic triterpenoid , hydroxy monocarboxylic acid .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@@H]1[C@H](O)[C@@H](O)C(O)O[C@@H]1CO</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@@H]1[C@H](O)[C@@H](O)C(O)O[C@@H]1CO</smiles> is an amino trisaccharide consisting of an alpha-Gal residue at the non-reducing end linked (1->4) to a beta-GalNAc residue which is in turn linked (1->4) to alpha-Gal. It is also related to or classified as galactosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)CO</smiles> is a urea that consists of 1-butylurea having a 4-hydroxymethylbenzenesulfonyl group attached at the 3-position. It has a role as a metabolite. It is a sulfonamide, a member of ureas and a member of benzyl alcohols.


The molecule <smiles>C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a cholanic acid conjugate anion that is the conjugate base of glycohyocholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a cholanic acid conjugate anion and a N-acylglycinate. It is a conjugate base of a glycohyocholic acid.


The molecule <smiles>C[C@@H]([C@H]1C(=O)NC(=[NH+]C)O1)C2=CNC3=CC=CC=C32</smiles> is an organic cation obtained by protonation at position 3 in the oxazole ring of indolmycin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of an indolmycin.


The molecule <smiles>CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)[C@H](CCCC(C)CCCC(C)CCCC(C)C)O)C)C(=C3CCC(=O)O)C=O)CCC(=O)O.[Fe+3]</smiles> is a ferriheme consisting of a tetraporphyrin derivative coordinated to a central iron. It is a ferriheme and a heme a. It is a conjugate acid of a ferriheme a3(1-).


The molecule <smiles>COC1=CC=CC(=C1)CN2[C@@H]([C@H](C23CN(C3)CC4=CC=CC=C4OC)C5=CC=CC=C5)CO</smiles> <smiles>COC1=CC=CC(=C1)CN2[C@@H]([C@H](C23CN(C3)CC4=CC=CC=C4OC)C5=CC=CC=C5)CO</smiles> is [(2S,3R)-6-[(2-methoxyphenyl)methyl]-1-[(3-methoxyphenyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-2-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O=C1C2=C([C@@H](O)C[C@@H]3[C@@]2(CC[C@H]([C@@]3(O)C)O)C)[C@@H]4CC[C@@H]([C@]4(C1)C)[C@@H](CC/C(=C\C)/CO)C</smiles> <smiles>O=C1C2=C([C@@H](O)C[C@@H]3[C@@]2(CC[C@H]([C@@]3(O)C)O)C)[C@@H]4CC[C@@H]([C@]4(C1)C)[C@@H](CC/C(=C\C)/CO)C</smiles> is Antcamphorol B. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>C1CCN(CC1)CCC(=O)N2[C@H]([C@H]([C@H]2C#N)C3=CC=CC=C3)CO</smiles> <smiles>C1CCN(CC1)CCC(=O)N2[C@H]([C@H]([C@H]2C#N)C3=CC=CC=C3)CO</smiles> is (2S,3S,4R)-4-(hydroxymethyl)-1-[1-oxo-3-(1-piperidinyl)propyl]-3-phenyl-2-azetidinecarbonitrile. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[NH3+][C@H](CS)C([O-])=O</smiles> <smiles>[NH3+][C@H](CS)C([O-])=O</smiles> is D-cysteine zwitterion. It is a conjugate acid of D-cysteinate(1-) . It is also related to or classified as cysteine zwitterion  .


The molecule <smiles>NS(=O)(=O)c1cc2c(NC=NS2(=O)=O)cc1Cl</smiles> <smiles>NS(=O)(=O)c1cc2c(NC=NS2(=O)=O)cc1Cl</smiles> is 4H-1,2,4-benzothiadiazine 1,1-dioxide in which the hydrogen at position is substituted by chlorine and that at position 7 is substituted by a sulfonamide group. A diuretic, it is used for treatment of oedema and hypertension. It has the role of diuretic . It has the role of antihypertensive agent . It is also related to or classified as benzothiadiazine .


The molecule <smiles>CC1=NC(=CC=C1)NC2=NC(=CS2)C3=CC=C(C=C3)NC(=O)C</smiles> <smiles>CC1=NC(=CC=C1)NC2=NC(=CS2)C3=CC=C(C=C3)NC(=O)C</smiles> is N-[4-[2-[(6-methyl-2-pyridinyl)amino]-4-thiazolyl]phenyl]acetamide. It is also related to or classified as anilide  . It is also related to or classified as acetamides .


The molecule <smiles>C1=C(NN=C1)CCN.Cl.Cl</smiles> is the dihydrochloride salt of betazole. It has a role as a histamine agonist, a diagnostic agent and a gastrointestinal drug. It is a hydrochloride and a member of pyrazoles. It contains a betazole.


The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])([C@H](O)C=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)C[C@@H](O)[C@H](O)[C@@]2(C)CO</smiles> <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])([C@H](O)C=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)C[C@@H](O)[C@H](O)[C@@]2(C)CO</smiles> is A pentacyclic triterpenoid that is the 11alpha-hydroxy derivative of  asiatic acid. Isolated from the methanolic extract of the leaves of Symplocos lancifolia, it exhibits antibacterial activity. It has the role of metabolite . It has the role of antibacterial agent . Its functional parent is asiatic acid . It is also related to or classified as pentacyclic triterpenoid , hydroxy monocarboxylic acid .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=CC5=CC=CC=C54</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=CC5=CC=CC=C54</smiles> is N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@H](CO2)C)C(=O)CC3CC3)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@H](CO2)C)C(=O)CC3CC3)C)OC)C</smiles> is N-[(5R,6S,9S)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> is an amino disaccharide formed of alpha-D-galactopyranose in (1->4)-linkage with 2-acetamido-2-deoxyglucopyranose. It is also related to or classified as amino disaccharide .


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/CCCC(=O)O)O</smiles> is the S-(2,3-didehydropimeloyl) derivative of coenzyme A. It is a 2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a hept-2-enedioic acid and a pimeloyl-CoA. It is a conjugate acid of a 2,3-didehydropimeloyl-CoA(5-).


The molecule <smiles>CCCC/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (9Z,12Z,15Z)-3-oxoicosatrienoyl-CoA. It is a conjugate base of a (9Z,12Z,15Z)-3-oxoicosatrienoyl-CoA.


The molecule <smiles>C(/C=C\\C(=O)[O-])C(=O)C(=O)[O-]</smiles> is an oxo dicarboxylate obtained by removal of a proton from both of the carboxylic acid groups of (Z)-5-oxohex-2-enedioic acid. It derives from a hex-2-enedioate. It is a conjugate base of a (Z)-5-oxohex-2-enedioic acid.


The molecule <smiles>CC1=CC(=CC(=C1C(=O)C)OC)C(=O)[O-]</smiles> is a methoxybenzoate having a single methoxy group at the 3-position together with acetyl and methyl substituents at the 4- and 5-positions respectively. It derives from a benzoate. It is a conjugate base of a macrophomic acid.


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3CCC3)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3CCC3)C</smiles> is N-[(4R,7S,8S)-5-[cyclobutyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .