The molecule <smiles>CC1(C)CC[C@]2(C=O)[C@H](O)C[C@]3(C)[C@@H]([C@@H]2C1)C(=O)C[C@@H]1[C@@]2(C)CC[C@H](O[C@@H]4OC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]2CC[C@@]31C</smiles> <smiles>CC1(C)CC[C@]2(C=O)[C@H](O)C[C@]3(C)[C@@H]([C@@H]2C1)C(=O)C[C@@H]1[C@@]2(C)CC[C@H](O[C@@H]4OC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]2CC[C@@]31C</smiles> is A triterpenoid saponin that is (3beta,16alpha)-3,16-dihydroxy-12-oxooleanan-28-al attached to a beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the aerial parts of Lysimachia clethroides. It has the role of plant metabolite . It is also related to or classified as aldehyde  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as pentacyclic triterpenoid , cyclic terpene ketone , triterpenoid saponin , trisaccharide derivative .


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](CO)O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@H](C)[C@H](C)[C@@]3([H])C3=CC[C@]5([H])[C@@]6(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@]6([H])[C@H](O)C[C@@]5(C)[C@]3(C)CC4)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O</smiles> <smiles>[H][C@]1(O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](CO)O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@H](C)[C@H](C)[C@@]3([H])C3=CC[C@]5([H])[C@@]6(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@]6([H])[C@H](O)C[C@@]5(C)[C@]3(C)CC4)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O</smiles> is A triterpenoid saponin that is a trisaccharide derivative of madecassic acid. Isolated from    Centella asiatica, it exhibits anti-inflammatory, antioxidant and antirheumatic activities. It has the role of antioxidant . It has the role of antirheumatic drug . It has the role of anti-inflammatory agent . It has the role of vulnerary . It has the role of plant metabolite . Its functional parent is madecassic acid .  It is also related to or classified as carboxylic ester  . It is also related to or classified as pentacyclic triterpenoid , triterpenoid saponin , trisaccharide derivative .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 23 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.


The molecule <smiles>C1[C@H]2[C@@H]([C@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N</smiles> <smiles>C1[C@H]2[C@@H]([C@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N</smiles> is 4-[4-[(6R,7S,8S)-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>CC(=O)O[C@H]1[C@H](OC(C)=O)C(C)(C)C[C@@H]2[C@]11CO[C@@]22CC[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]2(C)C[C@H]1O</smiles> <smiles>CC(=O)O[C@H]1[C@H](OC(C)=O)C(C)(C)C[C@@H]2[C@]11CO[C@@]22CC[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]2(C)C[C@H]1O</smiles> is A triterpenoid saponin that is 3,16-dihydroxy-13,28-epoxyoleanane-21,22-diyl diacetate attached to a tetrasaccharide residue at position 3 via a glycosidic linkage. Isolated from the aerial parts of Lysimachia clethroides, it exhibits antineoplastic activity. It has the role of antineoplastic agent . It has the role of plant metabolite . 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 cyclic ether , triterpenoid saponin , tetrasaccharide derivative , hexacyclic triterpenoid .


The molecule <smiles>CC(C)=CCc1c(O)c(c(O)c2c1oc1c(O)c(O)ccc1c2=O)C(C)(C)C=C</smiles> <smiles>CC(C)=CCc1c(O)c(c(O)c2c1oc1c(O)c(O)ccc1c2=O)C(C)(C)C=C</smiles> is A member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, 5 and 6, a dimethylallyl group at position 2 and a prenyl group at position 4. Isolated from Maclura tinctoria and Cudrania tricuspidata, it exhibits anti-HIV and antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of anti-HIV agent . It is also related to or classified as phenols  . It is also related to or classified as xanthones .


The molecule <smiles>CC(=O)NC[C@H]([C@H]([C@H]1[C@@H]([C@H](C[C@@](O1)(C(=O)O)O)O)NC(=O)C)O)O</smiles> is an N-acetylneuraminic acid that is N-acetyl-alpha-neuraminic acid in which the 9-hydroxy group has been replaced by an acetamido group. It has a role as an epitope. It derives from a N-acetylneuraminic acid.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC[C@]46OC[C@@]7(CCC(C)(C)C[C@@H]47)[C@H](O)C[C@@]56C)C3(C)C)[C@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]3O)[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](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC[C@]46OC[C@@]7(CCC(C)(C)C[C@@H]47)[C@H](O)C[C@@]56C)C3(C)C)[C@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A triterpenoid saponin that is (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol attached to a  tetrasaccharide residue at position 3 via a glycosidic linkage. It has been isolated from the aerial parts of Lysimachia clethroides. It has the role of plant metabolite . 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 cyclic ether , triterpenoid saponin , tetrasaccharide derivative , hexacyclic triterpenoid .


The molecule <smiles>OC(=O)CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(O)=O</smiles> <smiles>OC(=O)CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(O)=O</smiles> is N(2)-malonyl-D-tryptophan. It is a conjugate acid of N(2)-(carboxylatoacetyl)-D-tryptophanate(2-) . It is also related to or classified as D-tryptophan derivative .


The molecule <smiles>CC(C)=CCc1c(O)c(c(O)c2c1oc1cc(O)c(O)cc1c2=O)C(C)(C)C=C</smiles> <smiles>CC(C)=CCc1c(O)c(c(O)c2c1oc1cc(O)c(O)cc1c2=O)C(C)(C)C=C</smiles> is A member of the class of xanthones  that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, 6 and 7, a dimethylallyl group at position 2 and a prenyl group at position 4. Isolated from Maclura tinctoria and Cudrania tricuspidata, it exhibits anti-HIV and antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of anti-HIV agent . It is also related to or classified as phenols  . It is also related to or classified as xanthones .


The molecule <smiles>CSCCCC[C@@H](C(=O)[O-])NO</smiles> is an N-hydroxy-L-polyhomomethioninate that is the conjugate base of N-hydroxy-L-dihomomethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-hydroxy-L-polyhomomethioninate and a N-hydroxydihomomethioninate. It is a conjugate base of a N-hydroxy-L-dihomomethionine.


The molecule <smiles>CC1(C)CC[C@]23CO[C@@]4(CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)CC2=O)[C@@H]3C1</smiles> <smiles>CC1(C)CC[C@]23CO[C@@]4(CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)CC2=O)[C@@H]3C1</smiles> is A triterpenoid saponin that is (3beta)-3-hydroxy-13,28-epoxyoleanan-16-one attached to a tetrasaccharide residue at position 3 via a glycosidic linkage. Isolated from the aerial parts of Lysimachia clethroides, it exhibits antineoplastic activity. It has the role of antineoplastic agent . It has the role of plant metabolite . It is also related to or classified as cyclic terpene ketone , cyclic ether , triterpenoid saponin , tetrasaccharide derivative , hexacyclic triterpenoid .


The molecule <smiles>CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N=C=S.[O-]Cl(=O)(=O)=O</smiles> is an organic perchlorate salt. It has a role as a fluorochrome. It contains a malachite green isothiocyanate cation.


The molecule <smiles>CC(C)=CCC\C(C)=C\Cc1c(O)c(O)c(CC=C(C)C)cc1-c1oc2cc(O)cc(O)c2c(=O)c1O</smiles> <smiles>CC(C)=CCC\C(C)=C\Cc1c(O)c(O)c(CC=C(C)C)cc1-c1oc2cc(O)cc(O)c2c(=O)c1O</smiles> is A pentahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 5, 7, 3' and 4', a geranyl group at position 2' and a prenyl group at position 5'. Isolated from the leaves of Macaranga sampsonii, it exhibits cytotoxicity against several human cancer cell lines. It has the role of metabolite . It has the role of antineoplastic agent .  It is also related to or classified as flavonols  . It is also related to or classified as pentahydroxyflavone .


The molecule <smiles>C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)N)O</smiles> is a tetrapeptide composed of L-aspartic acid, L-leucine, L-threonine and L-aspartic acid joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-leucine and a L-threonine.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC[C@]46OC[C@@]7(CCC(C)(C)C[C@@H]47)C(=O)C[C@@]56C)C3(C)C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[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](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC[C@]46OC[C@@]7(CCC(C)(C)C[C@@H]47)C(=O)C[C@@]56C)C3(C)C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A triterpenoid saponin that is (3beta)-3-hydroxy-13,28-epoxyoleanan-16-one attached to a tetrasaccharide residue at position 3 via a glycosidic linkage. Isolated from the aerial parts of Lysimachia clethroides, it exhibits antineoplastic activity. It has the role of antineoplastic agent . It has the role of plant metabolite . It is also related to or classified as cyclic terpene ketone , cyclic ether , triterpenoid saponin , tetrasaccharide derivative , hexacyclic triterpenoid .


The molecule <smiles>CC(C)=CCC[C@]1(C)CCc2c(ccc(O)c2O1)[C@@H]1CC(=O)c2c(O1)cc(O)c(CC=C(C)C)c2O</smiles> <smiles>CC(C)=CCC[C@]1(C)CCc2c(ccc(O)c2O1)[C@@H]1CC(=O)c2c(O1)cc(O)c(CC=C(C)C)c2O</smiles> is A trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 4', a prenyl group at position 6 and a (2S)-2-methyl-2-(4-methylpent-3-en-1-yl)tetrahydro-2H-pyran ring fused across positions 2' and 3'. Isolated from the leaves of Macaranga tanarius, it exhibits antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as trihydroxyflavanone .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O)N6C=NC7=C6N=C(NC7=O)N)N8C=NC9=C8N=C(NC9=O)N)O</smiles> is a single-stranded DNA polynucleotide consisting of a repeating sequence of two deoxyguanosine residues and one deoxycytosine residue, with all residues connected by 3'->5' phosphodiester linkages.


The molecule <smiles>CC(=O)OC[C@@]12[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]1CC(C)(C)[C@@H](O)[C@@H]2O</smiles> <smiles>CC(=O)OC[C@@]12[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]1CC(C)(C)[C@@H](O)[C@@H]2O</smiles> is A triterpenoid saponin that is  barringtogenol C which is acetylated at position 28 and attached to a beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the aerial parts of Lysimachia clethroides. It has the role of plant metabolite . Its functional parent is barringtogenol C .   It is also related to or classified as acetate ester  . It is also related to or classified as pentacyclic triterpenoid , triol , triterpenoid saponin , trisaccharide derivative .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC[C@@H](O)C(C)(C)O</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC[C@@H](O)C(C)(C)O</smiles> is calcitetrol. It has the role of human metabolite . It is also related to or classified as hydroxycalciol  .


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)c1ccc([O-])o1</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)c1ccc([O-])o1</smiles> is an acyl-CoA oxoanion that is the pentaanion of 5-hydroxy-2-furoyl-CoA arising from deprotonation of phosphate and diphosphate functions as well as the hydroxyfuran moiety. It is also related to or classified as acyl-CoA oxoanion .


The molecule <smiles>[H][C@@]12O[C@]3([H])C(O)(O)C(O)(O)[C@]4(O)Oc5c(O)c(O)cc6C(=O)O[C@H]7[C@@H](O[C@@H]8COC(=O)c9cc(O)c(O)c(O)c9-c9c(O)c(O)c(O)cc9C(=O)O[C@H]7[C@@H]8OC(=O)[C@]3(C[C@]1(O)OC[C@H]2O)[C@@]4([H])c56)OC(=O)c1cc(O)c(O)c(O)c1</smiles> <smiles>[H][C@@]12O[C@]3([H])C(O)(O)C(O)(O)[C@]4(O)Oc5c(O)c(O)cc6C(=O)O[C@H]7[C@@H](O[C@@H]8COC(=O)c9cc(O)c(O)c(O)c9-c9c(O)c(O)c(O)cc9C(=O)O[C@H]7[C@@H]8OC(=O)[C@]3(C[C@]1(O)OC[C@H]2O)[C@@]4([H])c56)OC(=O)c1cc(O)c(O)c(O)c1</smiles> is A ellagitannin isolated  from the stem bark of Macaranga barteri and has been shown to exhibit anti-inflammatory activity. It has the role of metabolite . It has the role of anti-inflammatory agent . It is also related to or classified as ellagitannin , gallate ester .


The molecule <smiles>CCCCCCCCCC(=O)NCC(=O)O</smiles> is an N-acylglycine with an acyl group that is decanoyl. It has a role as a metabolite. It is a N-acylglycine, a fatty amide and a secondary carboxamide. It derives from a decanoic acid. It is a conjugate acid of a N-decanoylglycinate.


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CCO</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CCO</smiles> is (1S)-1,23-dihydroxy-24,25,26,27-tetranorcalciol. It is also related to or classified as hydroxycalciol  . It is also related to or classified as oxocalciol  .


The molecule <smiles>CC1(C)CC[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1</smiles> <smiles>CC1(C)CC[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1</smiles> is A triterpenoid saponin that is primulagenin A attached to a beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the aerial parts of Lysimachia clethroides. It has the role of plant metabolite . Its functional parent is primulagenin A . It is also related to or classified as diol  . It is also related to or classified as pentacyclic triterpenoid , triterpenoid saponin , trisaccharide derivative .


The molecule <smiles>OS(=O)(=O)SS(=O)(=O)[O-]</smiles> is a sulfur oxoanion. It is a conjugate base of a trithionic acid. It is a conjugate acid of a trithionate(2-).


The molecule <smiles>[H][C@@]12COc3cc(O)c4OC(C)(C)CCc4c3[C@]1([H])Oc1cc3OCOc3cc21</smiles> <smiles>[H][C@@]12COc3cc(O)c4OC(C)(C)CCc4c3[C@]1([H])Oc1cc3OCOc3cc21</smiles> is A member of the class of pterocarpans that is pterocarpan substituted by a hydroxy group at position 3, a methylenedioxy group across positions 8 and 9 and a 2,2-dimethyltetrahydro-2H-pyran ring fused across positions 1 and 2 (the 8aR,14aR stereoisomer). Isolated from the stem barks of Maackia amurensis,it exhibits cytotoxicity against human cancer cell lines. It has the role of antineoplastic agent . It has the role of plant metabolite . It is also related to or classified as pterocarpans  . It is also related to or classified as phenols  . It is also related to or classified as organic heterohexacyclic compound .


The molecule <smiles>CC1=C2C(=CC3=C(C2=O)C(=CC=C3)O)C[C@H](O1)CC(=O)O</smiles> is a member of the class of naphthopyrans that is 4,10-dihydro-3H-naphtho[2,3-c]pyran-3-yl]acetic acid bearing additional methyl, hydroxy and oxo substituents at positions 1, 9 and 10 respectively. It is a polyketide, a naphthopyran, a member of phenols, an aromatic ketone, a cyclic ketone and a monocarboxylic acid.


The molecule <smiles>CC(C)[C@@H]1N(C)c2ccc(c3[nH]cc(C[C@@H](CO)NC1=O)c23)C(C)(C)C=C</smiles> <smiles>CC(C)[C@@H]1N(C)c2ccc(c3[nH]cc(C[C@@H](CO)NC1=O)c23)C(C)(C)C=C</smiles> is Pendolmycin. It has the role of metabolite . It is also related to or classified as indoles .


The molecule <smiles>BrCC([O-])=O</smiles> <smiles>BrCC([O-])=O</smiles> is bromoacetate. It is also related to or classified as organohalogen compound  . It is also related to or classified as carboxylic acid  .


The molecule <smiles>CS(=O)(=O)N1C[C@@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)F</smiles> <smiles>CS(=O)(=O)N1C[C@@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)F</smiles> is (6S,7S,8R)-7-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-8-(hydroxymethyl)-4-methylsulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(C)=CCc1cc(cc2C=CC(C)(C)Oc12)[C@@H]1CC(=O)c2c(O)cc(O)c(CC=C(C)C)c2O1</smiles> <smiles>CC(C)=CCc1cc(cc2C=CC(C)(C)Oc12)[C@@H]1CC(=O)c2c(O)cc(O)c(CC=C(C)C)c2O1</smiles> is A dihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5 and 7, prenyl groups at positions 8 and 3' and a 6,6-dimethyl-3,6-dihydro-2H-pyran ring fused across positions 4' and 5'. Isolated from the stem barks of Maackia amurensis, it exhibits cytotoxicity against human cancer cell lines. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as dihydroxyflavanone .


The molecule <smiles>CC1=CC=C(C=C1)C(=O)C(C)NC</smiles> is an aromatic ketone that is propiophenone substituted at C-4 and at C-beta with methyl and methylamino groups respectively. It is a synthetic stimulant and entactogen drug of the amphetamine and cathinone classes. It has a role as a xenobiotic and an environmental contaminant. It is a member of amphetamines, an aromatic ketone and a secondary amino compound. It derives from a propiophenone.


The molecule <smiles>[H][C@@]1([C@@H](C)CC)N(C)c2ccc(c3[nH]cc(C[C@@H](CO)NC1=O)c23)C(C)(C)C=C</smiles> <smiles>[H][C@@]1([C@@H](C)CC)N(C)c2ccc(c3[nH]cc(C[C@@H](CO)NC1=O)c23)C(C)(C)C=C</smiles> is Methylpendolmycin. It has the role of metabolite . It is also related to or classified as indoles .


The molecule <smiles>COc1cc(O)c2C(=O)C[C@H](Oc2c1CC=C(C)C)c1cc2C=CC(C)(C)Oc2cc1O</smiles> <smiles>COc1cc(O)c2C(=O)C[C@H](Oc2c1CC=C(C)C)c1cc2C=CC(C)(C)Oc2cc1O</smiles> is A dihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5 and 2', a methoxy group at position 7, a prenyl group at position 8 and a 6,6-dimethyl-3,6-dihydro-2H-pyran ring fused across positions 4' and 5'. Isolated from the stem barks of Maackia amurensis, it exhibits cytotoxicity against human cancer cell lines. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as monomethoxyflavanone , dihydroxyflavanone .


The molecule <smiles>C[C@@]12CCC[C@]34[C@@H]1C[C@H]([C@]56[C@H]3C[C@H](CC5)C(=C)[C@H]6O)OC4N(C2)CCO</smiles> is a diterpenoid, an organic heterohexacyclic compound, a tertiary amino compound, a cyclic ether, a primary alcohol, a secondary alcohol and an olefinic compound. It has a role as a plant metabolite. It derives from a hydride of an atidane.


The molecule <smiles>CC(=O)c1nccc2c3ccccc3[nH]c12</smiles> <smiles>CC(=O)c1nccc2c3ccccc3[nH]c12</smiles> is 1-Acetyl-beta-carboline. It has the role of metabolite . It is also related to or classified as harmala alkaloid .


The molecule <smiles>CC(C)=CCC\C(C)=C\Cc1c(O)c(O)ccc1[C@@H]1CC(=O)c2c(O1)cc(O)c(CC=C(C)C)c2O</smiles> <smiles>CC(C)=CCC\C(C)=C\Cc1c(O)c(O)ccc1[C@@H]1CC(=O)c2c(O1)cc(O)c(CC=C(C)C)c2O</smiles> is A tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy group at positions 5, 7, 3' and 4', a geranyl group at position 2' and a prenyl group at position 6. Isolated from Macaranga tanarius and propolis collected in Okinawa, it 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 4'-hydroxyflavanones  . It is also related to or classified as tetrahydroxyflavanone .


The molecule <smiles>C[C@H]1C(=O)[C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O</smiles> is dianion of UDP-2-acetamido-2,6-dideoxy-beta-L-arabino-hex-4-ulose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of an UDP-2-acetamido-2,6-dideoxy-beta-L-arabino-hex-4-ulose.


The molecule <smiles>O1[C@@H]([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC=3C(C2=O)=C(O)C(OC)=C(OC)C3)C4=CC(O)=C(O)C=C4)CO</smiles> <smiles>O1[C@@H]([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC=3C(C2=O)=C(O)C(OC)=C(OC)C3)C4=CC(O)=C(O)C=C4)CO</smiles> is eupatolitin 3-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@@]1([C@@H](C)CC)N(C)c2ccc(c3[nH]cc(C[C@@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)NC1=O)c23)C(C)(C)C=C</smiles> <smiles>[H][C@@]1([C@@H](C)CC)N(C)c2ccc(c3[nH]cc(C[C@@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)NC1=O)c23)C(C)(C)C=C</smiles> is Methylpendolmycin-14-O-alpha-glucoside. It has the role of metabolite . It is also related to or classified as O-acyl carbohydrate .


The molecule <smiles>CC(C)=CCC\C(C)=C\Cc1c(O)c(O)ccc1[C@@H]1CC(=O)c2c(O)cc(O)cc2O1</smiles> <smiles>CC(C)=CCC\C(C)=C\Cc1c(O)c(O)ccc1[C@@H]1CC(=O)c2c(O)cc(O)cc2O1</smiles> is A tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy group at positions 5, 7, 3' and 4' and a geranyl group at position 2'. Isolated from Macaranga tanarius and propolis collected in Okinawa, it 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 4'-hydroxyflavanones  . It is also related to or classified as tetrahydroxyflavanone .


The molecule <smiles>C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)CO)OP(=O)(O)OP(=O)(O)OC/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)\\CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)NC(=O)C</smiles> is an undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl peptide in which the peptide element is L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine. It has a role as a mouse metabolite. It is a conjugate acid of a lipid II(3-).


The molecule <smiles>[H][C@]1(Nc2ccc(c3[nH]cc(C[C@@H](CO)NC1=O)c23)C(C)(C)C=C)[C@@H](C)CC</smiles> <smiles>[H][C@]1(Nc2ccc(c3[nH]cc(C[C@@H](CO)NC1=O)c23)C(C)(C)C=C)[C@@H](C)CC</smiles> is 13-N-demethyl-methylpendolmycin. It has the role of metabolite . It is also related to or classified as indoles .


The molecule <smiles>ClC(O)=O</smiles> <smiles>ClC(O)=O</smiles> is chlorocarbonic acid. Its functional parent is carbonic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>CC(C)=CCC\C(C)=C\Cc1c(O)cc2O[C@@H](CC(=O)c2c1O)c1ccc(O)c(O)c1</smiles> <smiles>CC(C)=CCC\C(C)=C\Cc1c(O)cc2O[C@@H](CC(=O)c2c1O)c1ccc(O)c(O)c1</smiles> is A tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy group at positions 5, 7, 3' and 4' and a geranyl group at position 6. Isolated from Macaranga tanarius and propolis collected in Okinawa, it 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 4'-hydroxyflavanones  . It is also related to or classified as tetrahydroxyflavanone .


The molecule <smiles>C1=CC(=CC=C1[C@H]2[C@H]3[C@H]([C@@H](C4=C3C=C(C=C4O)O)C5=CC=C(C=C5)O)C6=C2C(=CC(=C6)O)O)O</smiles> is a tetracyclic stilbenoid that is a homodimer obtained by cyclodimerisation of resveratrol. It has a role as an antioxidant, an antifungal agent and a plant metabolite. It is a polyphenol, a stilbenoid and a carbopolycyclic compound. It derives from a resveratrol.


The molecule <smiles>CC(=O)c1nc(cc2c3ccccc3[nH]c12)C(=O)NCCc1c[nH]c2ccccc12</smiles> <smiles>CC(=O)c1nc(cc2c3ccccc3[nH]c12)C(=O)NCCc1c[nH]c2ccccc12</smiles> is Marinacarboline D. It has the role of metabolite . It is also related to or classified as harmala alkaloid .


The molecule <smiles>FC(C(O[2H])=O)=C([2H])[2H]</smiles> <smiles>FC(C(O[2H])=O)=C([2H])[2H]</smiles> is deuterio 3,3-dideuterio-2-fluoroprop-2-enoate. It is also related to or classified as organohalogen compound  . It is also related to or classified as carboxylic acid  .


The molecule <smiles>OC[C@@]1(O)CO[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@H]2Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)cc2)[C@@H]1O</smiles> <smiles>OC[C@@]1(O)CO[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@H]2Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)cc2)[C@@H]1O</smiles> is A glycosyloxyflavone that is the 6''-malanoate ester of apiin. It has the role of plant metabolite . Its functional parent is apiin .   It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as malonate ester , dihydroxyflavone , disaccharide derivative .


The molecule <smiles>CC(=O)NC1=C(C=C(C=C1)OS(=O)(=O)[O-])OC</smiles> is a phenyl sulfate oxoanion that is the conjugate base of 2-methoxyacetaminophen sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It has a role as a drug metabolite. It is a conjugate base of a 2-methoxyacetaminophen sulfate.


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)CC4=CC=CC=C4</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)CC4=CC=CC=C4</smiles> is N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)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>CC(=O)c1nc(cc2c3ccccc3[nH]c12)C(=O)NCCc1ccccc1</smiles> <smiles>CC(=O)c1nc(cc2c3ccccc3[nH]c12)C(=O)NCCc1ccccc1</smiles> is Marinacarboline C. It has the role of metabolite . It is also related to or classified as harmala alkaloid .


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1</smiles> is a tripeptide composed of L-proline, L-glutamic acid and L-isoleucine joined in sequence by peptide linkages. It derives from a L-proline, a L-glutamic acid and a L-isoleucine.


The molecule <smiles>CC(=O)Nc1ccccc1C(N)=O</smiles> <smiles>CC(=O)Nc1ccccc1C(N)=O</smiles> is A member of the class of benzamides that is benzamide substituted by an acetylamino group at position 2. It is an antibiotic isolated from Streptomyces aurantiogriseus and has been shown to exhibit antifungal activity. It has the role of metabolite . It has the role of antimicrobial agent . It has the role of antifungal agent . It is also related to or classified as acetamides , benzamides .


The molecule <smiles>CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC)OC)OC)COC</smiles> is a diterpene alkaloid with formula C33H47NO9, originally isolated from Aconitum carmichaeli. It has a role as a plant metabolite. It is a benzoate ester, a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a secondary alcohol, a tertiary alcohol, a diol and a tertiary amino compound. It derives from a hydride of an aconitane.


The molecule <smiles>C(CCN)[C@@H](C(O)=O)NC(=O)C</smiles> <smiles>C(CCN)[C@@H](C(O)=O)NC(=O)C</smiles> is an N(2)-acyl-L-ornithine where the acyl group is specified to be acetyl. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite .  It is also related to or classified as acetyl-L-ornithine  . It is also related to or classified as N2-acyl-L-ornithine .


The molecule <smiles>CC(=O)c1nc(cc2c3ccccc3[nH]c12)C(=O)NCCc1ccc(O)cc1</smiles> <smiles>CC(=O)c1nc(cc2c3ccccc3[nH]c12)C(=O)NCCc1ccc(O)cc1</smiles> is marinacarboline B. It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as phenols  . It is also related to or classified as methyl ketone , beta-carboline alkaloid .


The molecule <smiles>COC1C(OC2CC(C)(C(O)C(C)O2)N(C)C)c2c(O)c3C(=O)c4c(O)ccc(OC)c4C(=O)c3cc2C(O)C1(C)O</smiles> <smiles>COC1C(OC2CC(C)(C(O)C(C)O2)N(C)C)c2c(O)c3C(=O)c4c(O)ccc(OC)c4C(=O)c3cc2C(O)C1(C)O</smiles> is an anthracycline antibiotic isolated from the culture broth of Nocardia sp. MJ896-43F17. It exhibits significant antimycobacterial activity against several drug-resistant Mycobacterium smegmatis strains. It has the role of antimycobacterial drug . It is also related to or classified as deoxy hexoside , aromatic ether , aminoglycoside , anthracycline antibiotic , tertiary amino compound .


The molecule <smiles>C1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)[N+](=O)[O-]</smiles> is a stilbenoid with a structure of (E)-stilbene substituted at one of the C-4 positions by a nitro group. It has a role as a mutagen.


The molecule <smiles>COC1=CC=CC(=C1)NC(=O)N2C[C@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CCC5CCCC5</smiles> <smiles>COC1=CC=CC(=C1)NC(=O)N2C[C@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CCC5CCCC5</smiles> is (6R,7S,8S)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-N-(3-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>COc1ccc(CCNC(=O)c2cc3c4ccccc4[nH]c3c(n2)C(C)=O)cc1</smiles> <smiles>COc1ccc(CCNC(=O)c2cc3c4ccccc4[nH]c3c(n2)C(C)=O)cc1</smiles> is Marinacarboline A. It has the role of metabolite . It is also related to or classified as harmala alkaloid .


The molecule <smiles>C1CN2C=C(COC[C@H](NC(=O)[C@@H]1CC3=CC=CC=C3)CC4=CC=CC=C4)N=N2</smiles> <smiles>C1CN2C=C(COC[C@H](NC(=O)[C@@H]1CC3=CC=CC=C3)CC4=CC=CC=C4)N=N2</smiles> is (4R,7R)-4,7-bis(phenylmethyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[n+]1ccc2c(c1)[nH]c1ccc(Cl)cc21</smiles> <smiles>C[n+]1ccc2c(c1)[nH]c1ccc(Cl)cc21</smiles> is A member of the class of beta-carbolines that is 9H-beta-carbolin-2-ium substituted by a chloro group at position 6 and a methyl group at position 2. It is isolated from a fresh water cyanobacterium Nostoc 78-12A and acts as an inhibitor of butyrylcholinesterase. It has the role of metabolite . It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . It has the role of antimalarial . It is also related to or classified as alkaloid  .  It is also related to or classified as organochlorine compound  . It is also related to or classified as organic cation , beta-carbolines .


The molecule <smiles>C(=O)(C(C(=O)O)(O)O)O</smiles> is this compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. It is a dicarboxylic acid and a 1,1-diol.


The molecule <smiles>COc1cc2O[C@@H]([C@@H](CO)c2cc1O)c1ccc(CCCO)c(OC)c1</smiles> <smiles>COc1cc2O[C@@H]([C@@H](CO)c2cc1O)c1ccc(CCCO)c(OC)c1</smiles> is Lawsonicin. It has the role of metabolite . It is also related to or classified as benzofurans .


The molecule <smiles>CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@@H](O2)CN(C)C(=O)C3=CC=C(C=C3)F)C)[C@@H](C)CO</smiles> <smiles>CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@@H](O2)CN(C)C(=O)C3=CC=C(C=C3)F)C)[C@@H](C)CO</smiles> is LSM-37932. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CO[C@]1(NC(=O)[C@]2(OC([C@@H](O)[C@@H](O)\C=C/C)=C(C)C2=O)[C@H]1O)C(=O)c1ccccc1</smiles> <smiles>CO[C@]1(NC(=O)[C@]2(OC([C@@H](O)[C@@H](O)\C=C/C)=C(C)C2=O)[C@H]1O)C(=O)c1ccccc1</smiles> is an alkaloid that is the 14-nor derivative of pseurotin A. Isolated from Aspergillus sydowii, it exhibits antibacterial, antileishmanial and anticancer activities. It has the role of antibacterial agent . It has the role of antineoplastic agent . It has the role of antileishmanial agent . It has the role of Aspergillus metabolite . Its functional parent is pseurotin A . It is also related to or classified as alkaloid  . It is also related to or classified as lactam  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as azaspiro compound , oxaspiro compound .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=O)C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O)O)O</smiles> is a conjugate base of delphinidin 3-O-rutinoside-7-O-beta-D-glucoside arising from selective deprotonation of the 5-hydroxy group; major species at pH 7.3. It is a conjugate base of a delphinidin 3-O-rutinoside-7-O-beta-D-glucoside.


The molecule <smiles>[H][C@@]12O[C@]1([H])[C@]13OC(=O)[C@@]4(CCC(=C)C[C@@]14[H])CC[C@@]3(C)[C@]1(C)CC[C@@]3([H])[C@](C)(CO)[C@@H](O)CC[C@]3(C)[C@@]21[H]</smiles> <smiles>[H][C@@]12O[C@]1([H])[C@]13OC(=O)[C@@]4(CCC(=C)C[C@@]14[H])CC[C@@]3(C)[C@]1(C)CC[C@@]3([H])[C@](C)(CO)[C@@H](O)CC[C@]3(C)[C@@]21[H]</smiles> is 11alpha,12alpha-epoxy-3beta,23-dihydroxy-30-nor-olean-20(29)-en-28,13beta-olide. It has the role of metabolite . It is also related to or classified as gamma-lactone  .


The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CCC=C</smiles> <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CCC=C</smiles> is an alkenylglucosinolate that is the conjugate base of gluconapin. It is also related to or classified as alkenylglucosinolate .


The molecule <smiles>C[C@H]1CC2=C(O1)c1cccc(O)c1C(=O)C2=O</smiles> <smiles>C[C@H]1CC2=C(O1)c1cccc(O)c1C(=O)C2=O</smiles> is A naphthofuran that is 2,3-dihydronaphtho[1,2-b]furan-4,5-dione substitutd by a hydroxy group at position 6 and a methyl group at position 2. It is isolated from Norcardia sp.TC-A0248 and acts as a protein tyrosine phosphatase inhibitor. It has the role of metabolite . It has the role of antimicrobial agent . It has the role of EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor . It has the role of antifungal agent .  It is also related to or classified as phenols  . It is also related to or classified as orthoquinones , naphthofuran .


The molecule <smiles>CC(C)(C=O)O</smiles> is a hydroxyaldehyde that is isobutyraldehyde carrying a single hydroxy substituent at position 2. It has a role as a bacterial xenobiotic metabolite. It is a member of propanals, a hydroxyaldehyde and a tertiary alcohol. It derives from an isobutyraldehyde. It derives from a hydride of an isobutane.


The molecule <smiles>[H][C@@]12CC(=C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(CO)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> <smiles>[H][C@@]12CC(=C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(CO)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> is 30-nor-Hederagenin. It has the role of metabolite . It is also related to or classified as steroid  .


The molecule <smiles>NC(=N)NCCC[C@H](NC(=O)CCC(O)=O)C(O)=O</smiles> <smiles>NC(=N)NCCC[C@H](NC(=O)CCC(O)=O)C(O)=O</smiles> is an N-acyl-L-arginine resulting from the formal condensation of the alpha-amino group of L-arginine with one of the carboxy groups of succinic acid. It has the role of Escherichia coli metabolite . It is a conjugate acid of N(2)-(3-carboxylatopropionyl)-L-arginine(1-) . It is also related to or classified as N-acyl-L-arginine  .


The molecule <smiles>COc1ccc(CC(C#N)C(\C#N)=C\c2ccc(OC)c(O)c2)cc1</smiles> <smiles>COc1ccc(CC(C#N)C(\C#N)=C\c2ccc(OC)c(O)c2)cc1</smiles> is A dinitrile that is butanedinitrile substituted by  3-hydroxy-4-methoxybenzylidene and 4-methoxybenzyl groups at positions 2 and 3 respectively. Isolated from the culture broth of the fungus Neosartorya fischeri, it exhibits antifungal activity. It has the role of antifungal agent . It has the role of fungal metabolite . It is also related to or classified as guaiacols  . It is also related to or classified as dinitrile  .


The molecule <smiles>COCCOC</smiles> is a diether that is the 1,2-dimethyl ether of ethane-1,2-diol. It has a role as a non-polar solvent. It derives from an ethylene glycol.


The molecule <smiles>[H][C@@]12CC(=C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> <smiles>[H][C@@]12CC(=C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> is Akebonic acid. It has the role of metabolite . It is also related to or classified as organic hydroxy compound .


The molecule <smiles>CC1(C(C1C(=O)O)/C=C(/C(F)(F)F)\\Cl)C</smiles> is an organofluorine compound consisting of cyclopropanecarboxylic acid having a 2-chloro-3,3,3-trifluoroprop-1-en-1-yl group at the 3-position and two methyl groups at the 2-position. It is an organochlorine compound, an organofluorine compound and a monocarboxylic acid. It derives from a cyclopropanecarboxylic acid.


The molecule <smiles>COc1ccc(CC(C#N)C(\C#N)=C\c2ccc(OC)c(OC)c2)cc1</smiles> <smiles>COc1ccc(CC(C#N)C(\C#N)=C\c2ccc(OC)c(OC)c2)cc1</smiles> is A dinitrile that is butanedinitrile substituted by 4-methoxybenzyl and  3,4-dimethoxybenzylidene groups at positions 3 and 2 respectively. Isolated from the culture broth of the fungus Neosartorya fischeri, it exhibits antifungal activity. It has the role of metabolite . It has the role of antifungal agent . It is also related to or classified as dinitrile  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CC1=C(C(=O)C2=C([C@]3([C@@H]4[C@@H](N4)CN3C2=C1[O-])OC)COC(=O)N)O</smiles> is an organic anion obtained by removal of the acidic proton from position 8 of 7-demethylmitomycin A. It is a conjugate base of a 7-demethylmitomycin A. It is a conjugate acid of a 7-demethylmitomycin A(2-).


The molecule <smiles>C1[C@@H]2C([C@@H](N2CC3=CC4=C(C=C3)OCO4)CN1)C5=CC=C(C=C5)C6=CC=C(C=C6)C#N</smiles> <smiles>C1[C@@H]2C([C@@H](N2CC3=CC4=C(C=C3)OCO4)CN1)C5=CC=C(C=C5)C6=CC=C(C=C6)C#N</smiles> is 4-[4-[(1S,5R)-6-(1,3-benzodioxol-5-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>[H][C@@]12CC(=C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@](C)(O)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> <smiles>[H][C@@]12CC(=C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@](C)(O)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> is Paeonenoide C. It has the role of metabolite . It is also related to or classified as tertiary alcohol  .


The molecule <smiles>O([C@@H]1[C@H](O)C(O)[C@@H](OC1C)OC2=C3C(OC(=C(OC)C3=O)C4=CC(OC)=C(OC)C=C4)=CC(OC)=C2OC)[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO</smiles> <smiles>O([C@@H]1[C@H](O)C(O)[C@@H](OC1C)OC2=C3C(OC(=C(OC)C3=O)C4=CC(OC)=C(OC)C=C4)=CC(OC)=C2OC)[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO</smiles> is Artemetin 5-glucosyl-(1->4)-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>COc1ccc(CC(C#N)C(\C#N)=C\c2ccc(OC)cc2)cc1</smiles> <smiles>COc1ccc(CC(C#N)C(\C#N)=C\c2ccc(OC)cc2)cc1</smiles> is A dinitrile that is butanedinitrile substituted by  4-methoxybenzyl and  4-methoxybenzylidene groups at positions 2 and 3 respectively. Isolated from the culture broth of the fungus Neosartorya fischeri, it exhibits antifungal activity. It has the role of metabolite . It has the role of antifungal agent .  It is also related to or classified as dinitrile  . It is also related to or classified as monomethoxybenzene .


The molecule <smiles>CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)O)O)O)C</smiles> is a ginsenoside found in Panax species that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy group at position 20 has been converted to the corresponding alpha-L-arabinopyranosyl-(1->6)-beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. It has a role as a plant metabolite. It is a 12beta-hydroxy steroid, a 3beta-hydroxy steroid, a beta-D-glucoside, a disaccharide derivative, a ginsenoside, a tetracyclic triterpenoid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a dammarane.


The molecule <smiles>CCCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=CC(=CC=C4)F</smiles> <smiles>CCCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=CC(=CC=C4)F</smiles> is (6R,7S,8R)-N-(3-fluorophenyl)-8-(hydroxymethyl)-2-oxo-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[H][C@@]12O[C@]1([H])[C@]13OC(=O)[C@@]4(CCC(=C)C[C@@]14[H])CC[C@@]3(C)[C@]1(C)CC[C@@]3([H])[C@](O)(CO)[C@@H](O)CC[C@]3(C)[C@@]21[H]</smiles> <smiles>[H][C@@]12O[C@]1([H])[C@]13OC(=O)[C@@]4(CCC(=C)C[C@@]14[H])CC[C@@]3(C)[C@]1(C)CC[C@@]3([H])[C@](O)(CO)[C@@H](O)CC[C@]3(C)[C@@]21[H]</smiles> is Paeonenoide A. It has the role of metabolite . It is also related to or classified as hydroxy steroid .


The molecule <smiles>CCC(O)CC1CCCC2(CC3OC(=O)\C=C\C(C)(O)C(O)C(C)C(O)C(OC4CCC(C(C)O4)N(C)C)C(O)C(C)(O)CCCCC\C=C\C4CC(C)(C)OC4(O)CC(O2)C3C)O1</smiles> <smiles>CCC(O)CC1CCCC2(CC3OC(=O)\C=C\C(C)(O)C(O)C(C)C(O)C(OC4CCC(C(C)O4)N(C)C)C(O)C(C)(O)CCCCC\C=C\C4CC(C)(C)OC4(O)CC(O2)C3C)O1</smiles> is A 24-membered macrolide antibiotic isolated from the fermentation broth of Streptomyces sp.NK154183. It exhibits antifungal and antitumour activity against the human colon adenocarcinoma. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of antifungal agent .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as tertiary amine  . It is also related to or classified as secondary alcohol  . It is also related to or classified as macrolide antibiotic , cyclic hemiketal , spiroketal .


The molecule <smiles>CCCCC[C@@H]1[C@@H](O1)C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-]</smiles> is a 14,15-EET(1-) that is the conjugate base of (14S,15R)-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (14S,15R)-EET. It is an enantiomer of a (14R,15S)-EET(1-).


The molecule <smiles>[H][C@@]12CC(=C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](O)(CO)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> <smiles>[H][C@@]12CC(=C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](O)(CO)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> is 3beta,4beta,23-trihydroxy-24,30-dinor-olean-12,20(29)-dien-28-oic acid. It has the role of metabolite . It is also related to or classified as hydroxy steroid .


The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@@H](N([C@H]3C#N)C(=O)CN4CCOCC4)CO</smiles> <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@@H](N([C@H]3C#N)C(=O)CN4CCOCC4)CO</smiles> is (2R,3R,4R)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-1-[2-(4-morpholinyl)-1-oxoethyl]-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCC(O)CC1CCCC2(CC3OC(=O)\C=C\C(C)(O)C(O)C(C)C(O)C(O)C(O)C(C)(O)CCCCC\C=C\C4CC(C)(C)OC4(O)CC(O2)C3C)O1</smiles> <smiles>CCC(O)CC1CCCC2(CC3OC(=O)\C=C\C(C)(O)C(O)C(C)C(O)C(O)C(O)C(C)(O)CCCCC\C=C\C4CC(C)(C)OC4(O)CC(O2)C3C)O1</smiles> is A 24-membered macrolide antibiotic isolated from the fermentation broth of Streptomyces sp.NK154183. It exhibits antifungal and antitumour activity against the human colon adenocarcinoma. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of antifungal agent .  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 macrolide antibiotic , cyclic hemiketal , spiroketal .


The molecule <smiles>C1=C(N=C2C(=O)NC(=O)N=C2N1C[C@@H]([C@@H]([C@@H](CO)O)O)O)CO</smiles> is the pteridine that is lumazine substituted with a hydroxymethyl group at C-6 and a 1-D-ribityl group at N-8. It derives from a ribitol and a lumazine.


The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(C=CC4=C(O)C(=O)C(=O)[C@@]34C)[C@@]1(C)CC[C@H](O)C2(C)C</smiles> <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(C=CC4=C(O)C(=O)C(=O)[C@@]34C)[C@@]1(C)CC[C@H](O)C2(C)C</smiles> is Palbinone. It has the role of metabolite . It is also related to or classified as 16-oxo steroid  .


The molecule <smiles>C[C@H]([NH3+])CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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</smiles> <smiles>C[C@H]([NH3+])CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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</smiles> is an acyl-CoA oxoanion arising from deprotonation of phosphate and diphosphate functions as well as protonation of the amino function of L-3-aminobutanoyl-CoA. It is also related to or classified as acyl-CoA oxoanion .


The molecule <smiles>CC(C)=C\C=C\C1(C)CCN=C(N)N1</smiles> <smiles>CC(C)=C\C=C\C1(C)CCN=C(N)N1</smiles> is an alkaloid that is 1,4,5,6-tetrahydropyrimidine substituted by an amino group at position 2 and by a methyl group and a 4-methylpenta-1,3-dien-1-yl group at position 6. Isolated from the leaves of Pterogyne nitens, it exhibits cytotoxicity against a panel of human cancer cell lines. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as alkaloid  .  It is also related to or classified as 1,4,5,6-tetrahydropyrimidines  . It is also related to or classified as guanidines .


The molecule <smiles>C=CCO[C@@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)O)O)OP(=O)(O)O)C(=O)O</smiles> is the 1-O-allyl-4-phospho derivative of 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid. It is an aldooctose phosphate, a monocarboxylic acid and a carbohydrate acid derivative. It derives from a 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid.


The molecule <smiles>[H][C@]1(O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O)O[C@@]12C[C@@]3([H])[C@@]4(O)C[C@]1(C)O[C@]([H])(O4)[C@@]23COC(=O)c1ccccc1</smiles> <smiles>[H][C@]1(O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O)O[C@@]12C[C@@]3([H])[C@@]4(O)C[C@]1(C)O[C@]([H])(O4)[C@@]23COC(=O)c1ccccc1</smiles> is Benzoylpaeoniflorin. It has the role of metabolite . It is also related to or classified as terpene glycoside .


The molecule <smiles>CC(=O)N(CCOC)C[C@@H]1[C@H]([C@@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3</smiles> <smiles>CC(=O)N(CCOC)C[C@@H]1[C@H]([C@@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3</smiles> is N-[[(2S,3R,4R)-1-[cyclobutyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-(2-methoxyethyl)acetamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(=O)OC[C@H]1O[C@@H](O[C@]2(COC(C)=O)O[C@H](COC(=O)\C=C\c3ccccc3)[C@@H](O)[C@@H]2OC(=O)\C=C\c2ccccc2)[C@H](OC(C)=O)[C@@H](O)[C@@H]1OC(C)=O</smiles> <smiles>CC(=O)OC[C@H]1O[C@@H](O[C@]2(COC(C)=O)O[C@H](COC(=O)\C=C\c3ccccc3)[C@@H](O)[C@@H]2OC(=O)\C=C\c2ccccc2)[C@H](OC(C)=O)[C@@H](O)[C@@H]1OC(C)=O</smiles> is an O-acyl carbohydrate that consists of beta-D-fructofuranosyl beta-D-glucopyranoside in which the hydroxy protons are replaced by acetyl and trans-cinnamoyl groups. Isolated from Phyllanthus niruri, it exhibits anti-HIV activity. It has the role of metabolite . It has the role of anti-HIV agent . Its functional parent is trans-cinnamic acid .  It is also related to or classified as acetate ester  . It is also related to or classified as cinnamate ester , O-acyl carbohydrate , disaccharide derivative .


The molecule <smiles>CC(C)(C1=CC=CC=C1)O</smiles> is a tertiary alcohol that is isopropanol in which the hydrogen attached to the carbon bearing the hydroxy group has been replaced by a phenyl group. It has a role as a Mycoplasma genitalium metabolite and a human xenobiotic metabolite. It is a tertiary alcohol and a member of benzyl alcohols. It derives from a hydride of a cumene.


The molecule <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C(OC)=C(OC)C3)C4=CC(O)=C(O)C=C4)C</smiles> <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C(OC)=C(OC)C3)C4=CC(O)=C(O)C=C4)C</smiles> is eupatolin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>COc1ccc(C(C)=O)c(O)c1</smiles> <smiles>COc1ccc(C(C)=O)c(O)c1</smiles> is Paeonol. It has the role of metabolite . It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>N(=C=S)CCCCS(=O)C</smiles> <smiles>N(=C=S)CCCCS(=O)C</smiles> is an isothiocyanate having a 4-(methylsulfinyl)butyl group attached to the nitrogen. It has the role of antioxidant . It has the role of antineoplastic agent . It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor . It has the role of plant metabolite . It is also related to or classified as sulfoxide  . It is also related to or classified as isothiocyanate  .


The molecule <smiles>[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@H](C(C)=C)[C@@]4(CCC(O)=O)C[C@@]34CC[C@]12C)[C@H](C)CC\C=C(\C)C(O)=O</smiles> <smiles>[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@H](C(C)=C)[C@@]4(CCC(O)=O)C[C@@]34CC[C@]12C)[C@H](C)CC\C=C(\C)C(O)=O</smiles> is A tetracyclic triterpenoid that is 3,4-secocycloarta-4(28),24-(Z)-diene substituted by carboxy groups at positions 3 and 26. Isolated from Schisandra henryi and Schisandra propinqua, it exhibits cytotoxic and anti-HIV activities. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of HIV-1 reverse transcriptase inhibitor . It is also related to or classified as tetracyclic triterpenoid , dicarboxylic acid .


The molecule <smiles>C1[C@@H](NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)[O-]</smiles> is a pteroate that is the conjugate base of (6S)-5,6,7,8-tetrahydropteroic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (6S)-5,6,7,8-tetrahydropteroic acid.


The molecule <smiles>O=C1C(=C(OC(=C1C)[C@H]2OC\C(\C2)=C/C(=C/C3=CC=C(NC(=O)C)C=C3)/C)OC)C</smiles> <smiles>O=C1C(=C(OC(=C1C)[C@H]2OC\C(\C2)=C/C(=C/C3=CC=C(NC(=O)C)C=C3)/C)OC)C</smiles> is N-acetylaureothamine. It is also related to or classified as anilide  . It is also related to or classified as acetamides .


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](O)[C@@](C)(CO)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CC[C@@H](C(C)=C)[C@]21[H])C(O)=O</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](O)[C@@](C)(CO)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CC[C@@H](C(C)=C)[C@]21[H])C(O)=O</smiles> is 23-Hydroxybetulinic acid. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>CN1C[C@H]2[C@H](CC[C@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> <smiles>CN1C[C@H]2[C@H](CC[C@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> is LSM-37933. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC(=O)[C@]12Oc3cc(C)cc(O)c3C(=O)C1=CC=C[C@H]2O</smiles> <smiles>COC(=O)[C@]12Oc3cc(C)cc(O)c3C(=O)C1=CC=C[C@H]2O</smiles> is A member of the class xanthones which consists of a dihydroxanthone skeleton substituted by hydroxy groups at positions 4 and 8, a methyl group at position 6 and a methoxycarbonyl group at position 4a (the 4R,4aS stereoisomer). It is isolated from Emericella nidulans var lata and Penicillium and exhibits potent antitumour activity against both human and murine tumour cell lines. It has the role of antimicrobial agent . It has the role of antineoplastic agent . It has the role of Penicillium metabolite . It is also related to or classified as methyl ester  . It is also related to or classified as phenols  . It is also related to or classified as xanthones .


The molecule <smiles>C/C(=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C=C1[C@](C[C@H](CC1(C)C)O)(C)O)/C=C/C=C(\\C)/C=C/[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C</smiles> is a neoxanthin in which all of the double bonds have trans geometry. It has a role as a biological pigment and a plant metabolite.


The molecule <smiles>N(=C=S)CCCC[S@](=O)C</smiles> <smiles>N(=C=S)CCCC[S@](=O)C</smiles> is A sulforaphane in which the sulfinyl group has R configuration. Naturally occurring compound found in brocolli that acts as a potent inducer of phase II detoxification enzymes. It is also related to or classified as sulforaphane  .


The molecule <smiles>[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](O)(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)CC[C@H](O)[C@@](O)(CO)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> is 3beta,4beta,23-trihydroxy-24-nor-olean-12-en-28-oic acid. It has the role of metabolite . It is also related to or classified as hydroxy steroid .


The molecule <smiles>C1=C(NC=N1)CC(=O)C(=O)O</smiles> is an oxo carboxylic acid that is pyruvic acid in which one of the methyl hydrogens has been replaced by an imidazol-5-yl group. It is a member of imidazoles, an oxo carboxylic acid and a monocarboxylic acid. It derives from a pyruvic acid. It is a conjugate acid of a 3-(imidazol-5-yl)pyruvate.


The molecule <smiles>COC1=CC(=O)C=C\C\1=N/NC(=O)Cc1ccccc1</smiles> <smiles>COC1=CC(=O)C=C\C\1=N/NC(=O)Cc1ccccc1</smiles> is A quinone imine that is 1,4-benzoquinone imine substituted by a methoxy group at position 3 and a (phenylacetyl)nitrilo group attached to the nitrogen atom. Isolated from the fermentation broth of Penicillium minioluteum, it exhibits neurotrophic effect of NGF. It has the role of nerve growth factor stimulator . It has the role of Penicillium metabolite . Its functional parent is 1,4-benzoquinone imine . It is also related to or classified as carbohydrazide  . It is also related to or classified as hydrazone  . It is also related to or classified as quinone imine .


The molecule <smiles>CCC(C)(C/C(=N\\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O</smiles> is a hydroxy-alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 3-hydroxy-3-methyl-N-(sulfooxy)pentanimidoyl group at the anomeric sulfur. It is a conjugate acid of a glucocleomin(1-).


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)CCCCCC([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@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCC([O-])=O</smiles> is an acyl-CoA oxoanion that is the pentaanion of pimeloyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as omega-carboxy-(fatty acyl)-CoA(5-)  . It is also related to or classified as omega-carboxyacyl-CoA(5-)  .


The molecule <smiles>[H][C@@]12CC(C)=CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(CO)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> <smiles>[H][C@@]12CC(C)=CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(CO)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> is 3beta,23-dihydroxy-30-nor-olean-12,20-dien-28-oic acid. It has the role of metabolite . It is also related to or classified as steroid  .


The molecule <smiles>[H][C@@]12C[C@@H](C)\C=C/C(=O)[C@@](C)(O)[C@H](O)[C@@H](OC(=O)CC(C)C)[C@@]1([H])C(=C)C(=O)O2</smiles> <smiles>[H][C@@]12C[C@@H](C)\C=C/C(=O)[C@@](C)(O)[C@H](O)[C@@H](OC(=O)CC(C)C)[C@@]1([H])C(=C)C(=O)O2</smiles> is A germacranolide isolated from Neurolaena lobata and Austroeupatorium inulifolium and has been shown to exhibit antimalarial activity. It has the role of metabolite . It has the role of antimalarial . Its functional parent is isovaleric acid . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as fatty acid ester  . It is also related to or classified as enone  . It is also related to or classified as germacranolide .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC/C=C(\\C)/C=C/C=C(\\C)/C=C/C1=C(CCCC1(C)C)C</smiles> is a fatty acid ester formed between oleic acid and all-trans-retinol. It derives from an all-trans-retinol and an oleic acid.


The molecule <smiles>[H][C@@]12O[C@]1([H])[C@]13OC(=O)[C@@]4(CCC(=C)C[C@@]14[H])CC[C@@]3(C)[C@]1(C)CC[C@@]3([H])[C@@](C)(O)[C@@H](O)CC[C@]3(C)[C@@]21[H]</smiles> <smiles>[H][C@@]12O[C@]1([H])[C@]13OC(=O)[C@@]4(CCC(=C)C[C@@]14[H])CC[C@@]3(C)[C@]1(C)CC[C@@]3([H])[C@@](C)(O)[C@@H](O)CC[C@]3(C)[C@@]21[H]</smiles> is 23-Deoxypaeonenoide A, (rel)-. It has the role of metabolite . It is also related to or classified as gamma-lactone  .


The molecule <smiles>[H][C@@]12C[C@@H](C)\C=C/C(=O)[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@@H](O)[C@@]1([H])C(=C)C(=O)O2</smiles> <smiles>[H][C@@]12C[C@@H](C)\C=C/C(=O)[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@@H](O)[C@@]1([H])C(=C)C(=O)O2</smiles> is A germacranolide isolated from Neurolaena lobata and Austroeupatorium inulifolium and has been shown to exhibit antimalarial activity. It has the role of metabolite . It has the role of antimalarial . Its functional parent is isovaleric acid . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as fatty acid ester  . It is also related to or classified as enone  . It is also related to or classified as germacranolide .


The molecule <smiles>CC/C=C\\C/C=C\\C[C@@H](/C=C/CCCCCCC(=O)[O-])OO</smiles> is the monocarboxylic acid anion obtained by removal of a proton from the carboxylic acid group of (8E,10S,12Z,15Z)-10-hydroperoxyoctadeca-8,12,15-trienoic acid. It is a conjugate base of an (8E,10S,12Z,15Z)-10-hydroperoxyoctadeca-8,12,15-trienoic acid.


The molecule <smiles>COc1cc(O)c([C@@H](\C=C\C[C@@H](O)CCc2ccccc2)c2ccc(O)cc2)c(O)c1C(=O)\C=C\c1ccc(O)cc1</smiles> <smiles>COc1cc(O)c([C@@H](\C=C\C[C@@H](O)CCc2ccccc2)c2ccc(O)cc2)c(O)c1C(=O)\C=C\c1ccc(O)cc1</smiles> is Calyxin H. It has the role of metabolite . It is also related to or classified as diarylheptanoid .


The molecule <smiles>CCC(=O)N1[C@H]([C@H](C12CN(C2)C(=O)CN3CCOCC3)C4=CC=CC=C4)CO</smiles> <smiles>CCC(=O)N1[C@H]([C@H](C12CN(C2)C(=O)CN3CCOCC3)C4=CC=CC=C4)CO</smiles> is 1-[(2R,3R)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-1-oxoethyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-1-propanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[H][C@@]12C[C@@H](C)\C=C/C(=O)[C@@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)CC(C)C)[C@@]1([H])C(=C)C(=O)O2</smiles> <smiles>[H][C@@]12C[C@@H](C)\C=C/C(=O)[C@@](C)(O)[C@H](OC(C)=O)[C@@H](OC(=O)CC(C)C)[C@@]1([H])C(=C)C(=O)O2</smiles> is A germacranolide isolated from Neurolaena lobata and Austroeupatorium inulifolium and has been shown to exhibit antimalarial activity. It has the role of metabolite . It has the role of antimalarial . Its functional parent is isovaleric acid . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as fatty acid ester  . It is also related to or classified as acetate ester  . It is also related to or classified as enone  . It is also related to or classified as germacranolide .


The molecule <smiles>C1=CC(=CC=C1CCN)OP(=O)(O)O</smiles> is an aryl phosphate that is tyramine in which the phenolic hydrogen at position 4 has been replaced by a phospho group. It derives from a tyramine.


The molecule <smiles>COc1cc(O)c([C@H](\C=C\C[C@@H](O)CCc2ccccc2)c2ccc(O)cc2)c(O)c1C(=O)\C=C\c1ccc(O)cc1</smiles> <smiles>COc1cc(O)c([C@H](\C=C\C[C@@H](O)CCc2ccccc2)c2ccc(O)cc2)c(O)c1C(=O)\C=C\c1ccc(O)cc1</smiles> is epi-Calyxin H. It has the role of metabolite . It is also related to or classified as diarylheptanoid .


The molecule <smiles>[H][C@@]12C[C@@H](C)\C=C/C(=O)[C@@](C)(O)C[C@@H](OC(=O)CC(C)C)[C@@]1([H])C(=C)C(=O)O2</smiles> <smiles>[H][C@@]12C[C@@H](C)\C=C/C(=O)[C@@](C)(O)C[C@@H](OC(=O)CC(C)C)[C@@]1([H])C(=C)C(=O)O2</smiles> is A germacranolide isolated from Neurolaena lobata and Austroeupatorium inulifolium and has been shown to exhibit antimalarial activity. It has the role of metabolite . It has the role of antimalarial . Its functional parent is isovaleric acid . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as fatty acid ester  . It is also related to or classified as enone  . It is also related to or classified as germacranolide .


The molecule <smiles>COC1=C(C=C2C3=C1C4=CC=CC=C4C=C3N(C2=O)OC)O</smiles> is an organic heterotetracyclic compound that is dibenzo[cd,f]indol-4(5H)-one carrying two methoxy substituents at positions 1 and 5 as well as a hydroxy substituent at position 2. It has a role as a plant metabolite, an antioxidant and an anti-inflammatory agent. It is an organic heterotetracyclic compound, an aromatic ether, a gamma-lactam, a phenol and an alkaloid.


The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO</smiles> is N-[(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-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>COc1cc(O)c([C@H](\C=C\C[C@H](O)CCc2ccccc2)c2ccc(O)cc2)c(O)c1C(=O)\C=C\c1ccc(O)cc1</smiles> <smiles>COc1cc(O)c([C@H](\C=C\C[C@H](O)CCc2ccccc2)c2ccc(O)cc2)c(O)c1C(=O)\C=C\c1ccc(O)cc1</smiles> is ent-Calyxin H. It has the role of metabolite . It is also related to or classified as diarylheptanoid .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C)[C@H](C)CCC(=O)C(C)(C)O</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C)[C@H](C)CCC(=O)C(C)(C)O</smiles> is 25-hydroxy-24-oxocalciol. It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as hydroxycalciol  . It is also related to or classified as oxocalciol  .


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](C)O[C@@]([H])(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)O[C@H]2OC(C)(CC\C=C(\C)CCC=C(C)C)C=C)[C@H](O)[C@@H]1O</smiles> <smiles>[H][C@]1(O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O[C@H]1[C@H](C)O[C@@]([H])(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)O[C@H]2OC(C)(CC\C=C(\C)CCC=C(C)C)C=C)[C@H](O)[C@@H]1O</smiles> is A tetrasaccharide derivative of nerolidol isolated from Eriobotrya japonica, and has been shown to exhibit hypoglycemic activity. It has the role of metabolite . It has the role of hypoglycemic agent . Its functional parent is nerolidol . It is also related to or classified as farnesane sesquiterpenoid , tetrasaccharide derivative .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC</smiles> is a wax ester obtained by the formal condensation of palmityl alcohol with stearic acid. It is a wax ester and an octadecanoate ester. It derives from a hexadecan-1-ol.


The molecule <smiles>COc1cc(O)c([C@@H](\C=C\C[C@@H](O)CCc2ccccc2)c2ccc(O)cc2)c(O)c1C(=O)\C=C\c1ccccc1</smiles> <smiles>COc1cc(O)c([C@@H](\C=C\C[C@@H](O)CCc2ccccc2)c2ccc(O)cc2)c(O)c1C(=O)\C=C\c1ccccc1</smiles> is Alpinnanin B. It has the role of metabolite . It is also related to or classified as diarylheptanoid .


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)C=C</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)C=C</smiles> is tetraanion of acryloyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has the role of human metabolite . It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>[H][C@@]12[C@H](Oc3cc(O)cc(c13)[C@]([H])([C@H](c1ccc(O)cc1)c1c(O)cc(O)cc21)[C@@]1([H])[C@H](c2ccc(O)cc2)c2c(O)cc(O)cc2[C@]2([H])[C@H](Oc3cc(O)cc1c23)c1ccc(O)cc1)c1ccc(O)cc1</smiles> <smiles>[H][C@@]12[C@H](Oc3cc(O)cc(c13)[C@]([H])([C@H](c1ccc(O)cc1)c1c(O)cc(O)cc21)[C@@]1([H])[C@H](c2ccc(O)cc2)c2c(O)cc(O)cc2[C@]2([H])[C@H](Oc3cc(O)cc1c23)c1ccc(O)cc1)c1ccc(O)cc1</smiles> is A stilbenoid isolated from the stems of Kobresia nepalensis and has been shown to exhibit inhibitory activity against topoisomerase II. It has the role of metabolite . It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor . It is also related to or classified as polyphenol , stilbenoid , cyclic ether , organic heterotetracyclic compound .


The molecule <smiles>C(CCCSSCCCCCCO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)C(=O)O)O)O)O)CCO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)C(=O)O)O)O)O</smiles> is an oligosaccharide derivative consisting of two alpha-D-galacturonosyloxy monosaccharide units linked via a dithiodihexyl divalent group. One of a panel of synthetic oligosaccharide derivatives designed to reveal a critical role of the rare aminosugar 2-acetamido-4-amino-2,4-dideoxy-D-fucose (2-acetamido-4-amino-2,4,6-trideoxy-D-galactose; D-AAT) for serotype 1 immune recognition (PMID:29632881). It is an oligosaccharide derivative and an organic disulfide.


The molecule <smiles>COc1cc(O)c([C@H](\C=C\C[C@@H](O)CCc2ccccc2)c2ccc(O)cc2)c(O)c1C(=O)\C=C\c1ccccc1</smiles> <smiles>COc1cc(O)c([C@H](\C=C\C[C@@H](O)CCc2ccccc2)c2ccc(O)cc2)c(O)c1C(=O)\C=C\c1ccccc1</smiles> is ent-Alpinnanin A. It has the role of metabolite . It is also related to or classified as diarylheptanoid .


The molecule <smiles>Oc1ccc(cc1)[C@H]1O[C@H]([C@@H]([C@@H]1c1cc(O)cc(O)c1)c1cc2[C@H]([C@@H](Oc2cc1O)c1ccc(O)cc1)c1cc2[C@H]([C@@H](Oc2cc1O)c1ccc(O)cc1)c1cc(O)cc(O)c1)c1ccc(O)cc1</smiles> <smiles>Oc1ccc(cc1)[C@H]1O[C@H]([C@@H]([C@@H]1c1cc(O)cc(O)c1)c1cc2[C@H]([C@@H](Oc2cc1O)c1ccc(O)cc1)c1cc2[C@H]([C@@H](Oc2cc1O)c1ccc(O)cc1)c1cc(O)cc(O)c1)c1ccc(O)cc1</smiles> is A stilbenoid isolated from the stems of Kobresia nepalensis and has been shown to exhibit inhibitory activity against topoisomerase II. It has the role of metabolite . It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor . It is also related to or classified as polyphenol , stilbenoid , 1-benzofurans .


The molecule <smiles>CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)[O-].[Na+]</smiles> is an organic sodium salt having tetradecyl sulfate as the counterion. Used in the treatment of small uncomplicated varicose veins of the lower extremities that show simple dilation with competent valves. It has a role as a detergent and a sclerotherapy agent. It contains a tetradecyl sulfate.


The molecule <smiles>COc1cc(O)c([C@H](\C=C\C[C@H](O)CCc2ccccc2)c2ccc(O)cc2)c(O)c1C(=O)\C=C\c1ccccc1</smiles> <smiles>COc1cc(O)c([C@H](\C=C\C[C@H](O)CCc2ccccc2)c2ccc(O)cc2)c(O)c1C(=O)\C=C\c1ccccc1</smiles> is ent-Alpinnanin B. It has the role of metabolite . It is also related to or classified as diarylheptanoid .


The molecule <smiles>C[C@H](C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5)O</smiles> <smiles>C[C@H](C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5)O</smiles> is 1,3-benzodioxol-5-yl-[(8S,9R,10R)-9-[4-[(3R)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>S=C1NC(N)=C(F)C=N1</smiles> <smiles>S=C1NC(N)=C(F)C=N1</smiles> is 5-fluoro-2-thiocytosine. It is also related to or classified as organohalogen compound  . It is also related to or classified as pyrimidines .


The molecule <smiles>Oc1ccc(cc1)[C@H]1O[C@@H]([C@@H]([C@@H]1c1cc(O)cc(O)c1)c1cc2[C@H]([C@@H](Oc2cc1O)c1ccc(O)cc1)c1cc(O)cc(O)c1)c1ccc(O)cc1</smiles> <smiles>Oc1ccc(cc1)[C@H]1O[C@@H]([C@@H]([C@@H]1c1cc(O)cc(O)c1)c1cc2[C@H]([C@@H](Oc2cc1O)c1ccc(O)cc1)c1cc(O)cc(O)c1)c1ccc(O)cc1</smiles> is A stilbenoid isolated from the stems of  Kobresia nepalensis and has been shown to exhibit inhibitory activity against topoisomerase II. It has the role of metabolite . It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor . It is also related to or classified as polyphenol , stilbenoid , 1-benzofurans .


The molecule <smiles>COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](C4=CC5=C(C=C24)OCO5)O</smiles> is an organic heterotetracyclic compound that is the 9- epimer of 4'-demethylpodophyllotoxin. It has a role as an antineoplastic agent. It is a furonaphthodioxole, an organic heterotetracyclic compound and a member of phenols.


The molecule <smiles>COc1cc(O)c([C@@H](\C=C\C[C@H](O)CCc2ccc(O)cc2)c2ccc(O)cc2)c(O)c1C(=O)\C=C\c1ccccc1</smiles> <smiles>COc1cc(O)c([C@@H](\C=C\C[C@H](O)CCc2ccc(O)cc2)c2ccc(O)cc2)c(O)c1C(=O)\C=C\c1ccccc1</smiles> is 7-epi-Katsumain C. It has the role of metabolite . It is also related to or classified as diarylheptanoid .


The molecule <smiles>C[C@H]1C(=O)N(CC[C@H]2CC[C@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C</smiles> <smiles>C[C@H]1C(=O)N(CC[C@H]2CC[C@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C</smiles> is LSM-37948. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O1[C@@H]([C@@H](O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC(O)=C(O)C=C5)COC(=O)/C=C/C6=CC=C(O)C=C6</smiles> <smiles>O1[C@@H]([C@@H](O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC(O)=C(O)C=C5)COC(=O)/C=C/C6=CC=C(O)C=C6</smiles> is Quercetin 3-(3'',6''-di-p-coumarylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoid  .


The molecule <smiles>Oc1cc(Cl)c(Cl)c(Cl)c1-n1cc(Cl)c(Cl)c1Cl</smiles> <smiles>Oc1cc(Cl)c(Cl)c(Cl)c1-n1cc(Cl)c(Cl)c1Cl</smiles> is A member of the class of trichlorophenols that is 3,4,5-trichlorophenol substituted by a 2,3,4-trichloro-1H-pyrrolyl moiety at position 2. It is isolated from the fermentation broth of Streptomyces and exbits broad-spectrum antibacterial activity against a panel of pathogens including variety of drug-susceptible and drug-resistant phenotypes. It has the role of metabolite . It has the role of antimicrobial agent . It has the role of antibacterial agent . It is also related to or classified as trichlorophenols , pyrroles .


The molecule <smiles>C(CCN)CC(C(=O)O)N</smiles> is a diamino acid that is caproic (hexanoic) acid bearing two amino substituents at positions 2 and 6. It has a role as a Daphnia magna metabolite. It is an alpha-amino acid, a diamino acid and a polar amino acid. It contains a 4-aminobutyl group. It derives from a hexanoic acid. It is a conjugate base of a lysinium(1+). It is a conjugate acid of a lysinate.


The molecule <smiles>COc1cc(O)c([C@H](\C=C\C[C@H](O)CCc2ccc(O)cc2)c2ccc(O)cc2)c(O)c1C(=O)\C=C\c1ccccc1</smiles> <smiles>COc1cc(O)c([C@H](\C=C\C[C@H](O)CCc2ccc(O)cc2)c2ccc(O)cc2)c(O)c1C(=O)\C=C\c1ccccc1</smiles> is Katsumain C. It has the role of metabolite . It is also related to or classified as diarylheptanoid .


The molecule <smiles>[H][C@]1([C@@H](CO)C(CO)=Cc2cc(OC)c(O)cc12)c1ccc(O)c(OC)c1</smiles> <smiles>[H][C@]1([C@@H](CO)C(CO)=Cc2cc(OC)c(O)cc12)c1ccc(O)c(OC)c1</smiles> is A lignan that consists of 7,8-dihydronaphthalen-2-ol substituted by a 4-hydroxy-3-methoxyphenyl group at position 8, hydroxymethyl groups at positions 6 and 7 and a methoxy group at position 3 (the 7R,8S stereoisomer). Isolated from Vitex negundo, it exhibits inhibitory activity against lipoxygenase. It has the role of lipoxygenase inhibitor . It has the role of plant metabolite . It is also related to or classified as guaiacols  . It is also related to or classified as primary alcohol  . It is also related to or classified as lignan  . It is also related to or classified as polyphenol .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)O</smiles> is an icosatrienoic acid having three cis double bonds at positions 8, 11 and 14. It has a role as a nutraceutical, a human metabolite and a fungal metabolite. It is a fatty acid 20:3 and a long-chain fatty acid. It is a conjugate acid of an all-cis-icosa-8,11,14-trienoate.


The molecule <smiles>O[C@@H](CCc1ccc(O)cc1)C[C@H](O)\C=C\c1ccccc1</smiles> <smiles>O[C@@H](CCc1ccc(O)cc1)C[C@H](O)\C=C\c1ccccc1</smiles> is (3S,5S)-Alpinikatin. It has the role of metabolite . It is also related to or classified as diarylheptanoid .


The molecule <smiles>O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(OC4OC(C(O)C(O)C4O)C(O)=O)C3)C5=CC(O)=C(O)C=C5)CO)C6OC(C(O)C(O)C6O)CO</smiles> <smiles>O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(OC4OC(C(O)C(O)C4O)C(O)=O)C3)C5=CC(O)=C(O)C=C5)CO)C6OC(C(O)C(O)C6O)CO</smiles> is Quercetin 7-glucuronoside 3-sophoroside. It is also related to or classified as glucosiduronic acid , flavonoids .


The molecule <smiles>CC(C)[C@]12CC[C@](C)(OO1)C1=C([C@H](C)CC1=O)[C@@H]2O</smiles> <smiles>CC(C)[C@]12CC[C@](C)(OO1)C1=C([C@H](C)CC1=O)[C@@H]2O</smiles> is A sesquiterpenoid that is 1,4,5,6,7,8-hexahydro-4,7-epidioxyazulen-3(2H)-one substituted by a hydroxy group at position 8, methyl groups at positions 1 and 4 and an isopropyl group at position 7 (the (1R,4R,7S,8S stereoisomer). Isolated from Nardostachys chinensis, it exhibits antimalarial activity. It has the role of metabolite . It has the role of antimalarial .   It is also related to or classified as secondary alcohol  .  It is also related to or classified as enone  . It is also related to or classified as organic peroxide , sesquiterpenoid , azulenes .


The molecule <smiles>C[C@@]12CCC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)OC)OC2=O</smiles> is a gibberellin ester that is the methyl ester of gibberellin A20. It is a gibberellin ester, a lactone, a methyl ester, a tertiary alcohol and an organic heteropentacyclic compound. It derives from a gibberellin A20.


The molecule <smiles>CCNC[C@@H]1[C@H]([C@H](N1C(=O)CC2=CC=CC=N2)CO)C3=CC=CC=C3</smiles> <smiles>CCNC[C@@H]1[C@H]([C@H](N1C(=O)CC2=CC=CC=N2)CO)C3=CC=CC=C3</smiles> is 1-[(2S,3R,4S)-2-(ethylaminomethyl)-4-(hydroxymethyl)-3-phenyl-1-azetidinyl]-2-(2-pyridinyl)ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O[C@H](CCc1ccccc1)CC(=O)\C=C\c1ccc(O)cc1</smiles> <smiles>O[C@H](CCc1ccccc1)CC(=O)\C=C\c1ccc(O)cc1</smiles> is (-)-(R)-4''-Hydroxyyashabushiketol. It has the role of metabolite . It is also related to or classified as diarylheptanoid .


The molecule <smiles>CC(C)[C@@]12CC[C@@](C)(OO1)C1=C([C@H](C)CC1=O)[C@H]2O</smiles> <smiles>CC(C)[C@@]12CC[C@@](C)(OO1)C1=C([C@H](C)CC1=O)[C@H]2O</smiles> is A sesquiterpenoid that is 1,4,5,6,7,8-hexahydro-4,7-epidioxyazulen-3(2H)-one substituted by a hydroxy group at position 8, methyl groups at positions 1 and 4 and an isopropyl group at position 7 (the (1R,4R,7R,8R stereoisomer). Isolated from Nardostachys chinensis, it exhibits antimalarial activity. It has the role of metabolite . It has the role of antimalarial .   It is also related to or classified as secondary alcohol  .  It is also related to or classified as enone  . It is also related to or classified as organic peroxide , sesquiterpenoid , azulenes .


The molecule <smiles>CC1=C(C2=C(C(=C1OC)C)O[C@@H](CC2=O)C3=CC=CC=C3)O</smiles> is a monohydroxyflavanone that is (2S)-flavanone substituted by a hydroxy group at position 5, a methoxy group at position 7 and methyl groups at positions 6 and 8. It has been isolated from the buds of Cleistocalyx operculatus. It has a role as a plant metabolite. It is a monohydroxyflavanone and a monomethoxyflavanone. It derives from a (2S)-flavanone.


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C=4C(=C(O)C(O)=C(OC(=O)C5=CC(O)=C(O)C(O)=C5)C4)C)C</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C=4C(=C(O)C(O)=C(OC(=O)C5=CC(O)=C(O)C(O)=C5)C4)C)C</smiles> is 2'-C-Methylmyricetin 3-rhamnoside 5'-gallate. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@@]12O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@@]1([H])[C@]13O[C@@]4(O[C@]([H])([C@]21[H])[C@@](O4)([C@H](OC(C)=O)[C@H]3C)C(C)=C)\C=C\C=C\CCCCC</smiles> <smiles>[H][C@@]12O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@@]1([H])[C@]13O[C@@]4(O[C@]([H])([C@]21[H])[C@@](O4)([C@H](OC(C)=O)[C@H]3C)C(C)=C)\C=C\C=C\CCCCC</smiles> is Yuanhuadine. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>C1COCCC1C(=O)N2[C@@H]([C@H](C23CN(C3)CC4=CC(=CC=C4)Cl)C5=CC=CC=C5)CO</smiles> <smiles>C1COCCC1C(=O)N2[C@@H]([C@H](C23CN(C3)CC4=CC(=CC=C4)Cl)C5=CC=CC=C5)CO</smiles> is [(2S,3R)-6-[(3-chlorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-(4-oxanyl)methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CCC(=O)C(C)(C)O</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CCC(=O)C(C)(C)O</smiles> is (1S)-1,25-dihydroxy-24-oxocalciol. It has the role of human metabolite . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as hydroxycalciol  . It is also related to or classified as oxocalciol  .


The molecule <smiles>[H][C@@]12CCC(=C)[C@@H](Cc3c(OC)oc(C)c(C)c3=O)[C@@]1(C)CC[C@H](OC(C)=O)[C@@]2(C)CCC=C(C)C</smiles> <smiles>[H][C@@]12CCC(=C)[C@@H](Cc3c(OC)oc(C)c(C)c3=O)[C@@]1(C)CC[C@H](OC(C)=O)[C@@]2(C)CCC=C(C)C</smiles> is A pyranone diterpenoid isolated from Nalanthamala and Chaunopycnis alba and has been shown to be 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 acetate ester  . It is also related to or classified as enol ether  . It is also related to or classified as 4-pyranones , ortho-fused bicyclic hydrocarbon .


The molecule <smiles>C1=C(C(=C(C2=C1C(=O)C3=C(C2=O)C(=CC(=C3O)O)O)O)O)CO</smiles> is an anthraquinone pigment obtained from the mould Aspergillus nidulans. It has a role as a metabolite and a biological pigment.


The molecule <smiles>CC(C)CC(=O)CC(C)[C@H]1CC[C@@]2(C)[C@@H]3CCC(=C)[C@@H]3[C@@H]12</smiles> <smiles>CC(C)CC(=O)CC(C)[C@H]1CC[C@@]2(C)[C@@H]3CCC(=C)[C@@H]3[C@@H]12</smiles> is A diterpenoid isolated from the Hainan soft coral Lobophytum cristatum. It has the role of coral metabolite . It is also related to or classified as ketone  . It is also related to or classified as diterpenoid  . It is also related to or classified as carbotricyclic compound .


The molecule <smiles>COP(=O)([O-])OCC[NH+]=C(N)N</smiles> is zwitterionic form of guanidinoethyl methyl phosphate arising from transfer of a proton from the phospho to the guanidino group; major species at pH 7.3. It is a tautomer of a guanidinoethyl methyl phosphate.


The molecule <smiles>COc1c(ccc(O)c1CC=C(C)C)[C@@H]1COc2c(CC=C(C)C)c(O)ccc2C1=O</smiles> <smiles>COc1c(ccc(O)c1CC=C(C)C)[C@@H]1COc2c(CC=C(C)C)c(O)ccc2C1=O</smiles> is A hydroxyisoflavanone that is isoflavanone substituted by hydroxy groups at positions 7 and 4', a methoxy group at position 2' and prenyl groups at positions 8 and 3'. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has the role of metabolite . It has the role of melanin synthesis inhibitor . It is also related to or classified as hydroxyisoflavanone , methoxyisoflavanone .


The molecule <smiles>C(=O)(C(Cl)(Cl)Cl)[O-]</smiles> is a monocarboxylic acid anion that results from the removal of a proton from the carboxylic acid group of trichloroacetic acid. It derives from an acetate. It is a conjugate base of a trichloroacetic acid.


The molecule <smiles>CC(CC(=O)C=C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CCC(=C)[C@@H]3[C@@H]12</smiles> <smiles>CC(CC(=O)C=C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CCC(=C)[C@@H]3[C@@H]12</smiles> is A diterpenoid isolated from the Hainan soft coral Lobophytum cristatum. It has the role of coral metabolite . It is also related to or classified as diterpenoid  .  It is also related to or classified as enone  . It is also related to or classified as carbotricyclic compound .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)OC</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)OC</smiles> is N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of arachidonoyl-CoA. It has the role of human metabolite . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  . It is also related to or classified as (11Z)-Delta(11)-fatty acyl-CoA(4-)  .


The molecule <smiles>Cc1cc(O)cc(C)c1C[C@@H]1CC(=O)OC1(C)C</smiles> <smiles>Cc1cc(O)cc(C)c1C[C@@H]1CC(=O)OC1(C)C</smiles> is A sesquiterpene lactone that is butan-4-olide substituted by geminal methyl groups at position 5 and a 4-hydroxy-2,6-dimethylbenzyl group at position 4. Isolated from Solanum lyratum, it exhibits cytotoxicity against human cancer cell lines. It has the role of metabolite . It has the role of antineoplastic agent .  It is also related to or classified as phenols  . It is also related to or classified as butan-4-olide , sesquiterpene lactone .


The molecule <smiles>C(CCCCC(=O)[O-])CCCC=O</smiles> is the conjugate base of 10-oxocapric acid. It is an aldehydic acid anion and an omega-oxo fatty acid anion. It is a conjugate base of a 10-oxocapric acid.


The molecule <smiles>CC(C)=CCCC(=C)[C@H]1CC[C@@]2(C)CCC=C(C)[C@@H]2C1</smiles> <smiles>CC(C)=CCCC(=C)[C@H]1CC[C@@]2(C)CCC=C(C)[C@@H]2C1</smiles> is A  diterpenoid that is 1,2,3,4,4a,5,6,8a-octahydronaphthalene substituted by methyl groups at positions 4a and 8 and a 6-methylhepta-1,5-dien-2-yl group at position 2 (the 2S,4aR,8aR-stereoisomer). It has been isolated from from the Hainan soft coral Lobophytum cristatum. It has the role of coral metabolite .  It is also related to or classified as diterpenoid  . It is also related to or classified as octahydronaphthalenes , carbobicyclic compound .


The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@H](CC[C@@H](O3)CCN(C1=O)C)OC)C</smiles> <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@H](CC[C@@H](O3)CCN(C1=O)C)OC)C</smiles> is LSM-37906. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(CC(C(=O)[O-])O)CC(=O)[O-]</smiles> is dicarboxylate anion of 2-hydroxyadipic acid; major species at pH 7.3. It is a conjugate base of a 2-hydroxyadipic acid.


The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NCCCC(=O)O)OO</smiles> is an N-acyl-gamma-aminobutyric acid resulting from the formal condensation of the amino group of gamma-aminobutyric acid with the carboxy group of (15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoic acid. It has a role as a mammalian metabolite. It is a fatty amide, a lipid hydroperoxide and a N-acyl-gamma-aminobutyric acid. It derives from a 15(S)-HPETE. It is a conjugate acid of a N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-gamma-aminobutyrate.


The molecule <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1NC(=O)C)CO)[C@@H]2[C@@H](O)[C@@H](O)[C@H](O[C@H]2O)CO</smiles> <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1NC(=O)C)CO)[C@@H]2[C@@H](O)[C@@H](O)[C@H](O[C@H]2O)CO</smiles> is an amino disaccharide consisting of beta-D-galactopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residuces linked in sequence by a (1->2) glycosidic bond. Its functional parent is beta-D-galactose . Its functional parent is N-acetyl-beta-D-glucosamine . It is also related to or classified as acetamides , amino disaccharide .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is N-[(4R,7S,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methoxybenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O(C=1C=C(C(O)=CC1O)C=C)C</smiles> <smiles>O(C=1C=C(C(O)=CC1O)C=C)C</smiles> is 4-ethenyl-6-methoxybenzene-1,3-diol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>O[C@@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1OP(O)(O)=O</smiles> <smiles>O[C@@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1OP(O)(O)=O</smiles> is 1D-myo-inositol 1,4,5-trisphosphate. It has the role of mouse metabolite . It is a conjugate acid of 1D-myo-inositol 1,4,5-trisphosphate(6-) . It is also related to or classified as myo-inositol trisphosphate .


The molecule <smiles>C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)O[C@@H]3[C@@H](C[C@@H]([C@H](O3)CN)O)N)N</smiles> is a amino cyclitol glycoside that is kanamycin B lacking the 3-hydroxy substituent from the 2,6-diaminoglucose ring. It has a role as an antibacterial agent, an antimicrobial agent and a toxin. It derives from a kanamycin B. It is a conjugate base of a tobramycin(5+).


The molecule <smiles>[C@H]1(C=C[C@@H](C1)N2C=3C(N=C2)=C(N=C(N3)N)N4CCC4(C)C)CO</smiles> <smiles>[C@H]1(C=C[C@@H](C1)N2C=3C(N=C2)=C(N=C(N3)N)N4CCC4(C)C)CO</smiles> is A 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by a 2,2-dimethylazetidin-1-yl group. One of a series of synthesised abacavir analogues with antiviral activity found to stimulate IFN-gamma secretion in abacavir-responsive clones. It has the role of antiviral agent . Its functional parent is abacavir . It is also related to or classified as 2,6-diaminopurines .


The molecule <smiles>CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])OC(=O)CCCCCCC</smiles> is a 3-sn-phosphatidyl-L-serine(1-) that is the conjugate base of 1,2-dioctanoyl-sn-glycero-3-phosphoserine, obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is a conjugate base of a 1,2-dioctanoyl-sn-glycero-3-phosphoserine.


The molecule <smiles>O[C@H]1[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(O)=O</smiles> <smiles>O[C@H]1[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(O)=O</smiles> is A myo-inositol tetrakisphosphate having the four phosphate groups placed at the 3-, 4-, 5- and 6-positions. It has the role of mouse metabolite . Its functional parent is myo-inositol . It is a conjugate acid of 1D-myo-inositol 3,4,5,6-tetrakisphosphate(8-) . It is also related to or classified as myo-inositol tetrakisphosphate .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CCCCC(=O)OC</smiles> is a fatty acid methyl ester obtained from the formal condensation of methanol and gamma-linolenic acid. It has a role as a bacterial metabolite, an apoptosis inducer, an antineoplastic agent and an antibacterial agent. It derives from a gamma-linolenic acid.


The molecule <smiles>C[C@@H](CCC(=O)[C@@H](C)[C@H]1C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CC[C@@H](C4)O)C)C)CO</smiles> is a cholestanoid that is cholest-5-ene substituted by hydroxy groups at positions 3 and 26 and oxo groups at positions 16 and 22 respectively. It has a role as a plant metabolite and a food component. It is a cholestanoid, a 3beta-hydroxy steroid, a 26-hydroxy steroid and a 16-oxo steroid.


The molecule <smiles>CC1=CC2=C(C(=C1C(=O)O)O)C(=O)C3=C(C2=O)C=C(C=C3O)O</smiles> is a trihydroxyanthraquinone that is 9,10-anthraquinone which is substituted by a carboxy group at position 2, a methyl group at position 3, and hydroxy groups at positions 1, 6, and 8. It has a role as a metabolite. It is a monocarboxylic acid, a member of phenols and a trihydroxyanthraquinone.


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\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\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O</smiles> is the all-trans-isomer of undecaprenyl diphosphate. It is a conjugate acid of all-trans-undecaprenyl diphosphate(3-) . It is also related to or classified as undecaprenyl diphosphate  . It is also related to or classified as all-trans-polyprenyl diphosphate , undecaprenyl phosphate .


The molecule <smiles>COC1=C(C=C(C=C1O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC)O</smiles> is a tetrahydroxyflavone that is myricetin in which the hydroxy groups at positions 3 and 4' are replaced by methoxy groups. It has been isolated from Combretum quadrangulare. It has a role as a plant metabolite. It is a tetrahydroxyflavone and a dimethoxyflavone. It derives from a myricetin.


The molecule <smiles>CC(=O)C(COP(=O)(O)O)O</smiles> is an oxoalkyl phosphate, a hydroxyalkyl phosphate and a secondary alpha-hydroxy ketone. It has a role as a Saccharomyces cerevisiae metabolite and an Escherichia coli metabolite.


The molecule <smiles>CC(=CCC1=C2C(=C(C3=C1O[C@@]45[C@@H]6C(=O)[C@@H](C[C@]4(C(O6)(C)C)C/C=C(/C)\\C(=O)O)C7C5(C3=O)O7)O)C=CC(O2)(C)C)C</smiles> is an epoxide that is the 8,8a-epoxy derivative of morellic acid. Isolated from Garcinia hanburyi it exhibits cytotoxic and anti-HIV activity.. It has a role as a metabolite, an anti-HIV-1 agent and an antineoplastic agent. It is a cyclic ketone, a dioxo monocarboxylic acid, an organic heterohexacyclic compound, a member of phenols, a polycyclic cage, an epoxide and an alpha,beta-unsaturated monocarboxylic acid. It derives from a morellic acid.


The molecule <smiles>CCC(=O)N(C1CCN(CC1C)CCC2=CC=CC=C2)C3=CC=CC=C3</smiles> is the monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of 3-methyl-N-phenyl-1-(2-phenylethyl)piperidin-4-amine with propanoic acid. It has a role as an opioid analgesic, a mu-opioid receptor agonist and a sedative. It is a member of piperidines and a monocarboxylic acid amide.


The molecule <smiles>O(C1=CC(=CC(O)=C1O)C=C)C</smiles> <smiles>O(C1=CC(=CC(O)=C1O)C=C)C</smiles> is 5-ethenyl-3-methoxybenzene-1,2-diol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>Nc1c(OC(=C)C(O)=O)cccc1C(O)=O</smiles> <smiles>Nc1c(OC(=C)C(O)=O)cccc1C(O)=O</smiles> is 3-(1-carboxyvinyloxy)anthranilic acid. Its functional parent is anthranilic acid . It is a conjugate acid of 3-(1-carboxylatovinyloxy)anthranilate . It is also related to or classified as dicarboxylic acid .


The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine 37:4 in which the acyl substituents at positions 1 and 2 are specified as heptadecanoyl and arachidonoyl respectively. It derives from an arachidonic acid and a heptadecanoic acid.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3CC3</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3CC3</smiles> is 1-[(5R,6R,9R)-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]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=NC=NC(=C4N=C3Br)N)O)OP(=S)(O1)O</smiles> is a nucleoside 3',5'-cyclic phosphorothioate having 8-bromoadenine as the nucleobase (the Sp-stereoisomer). It has a role as a protein kinase agonist. It is a nucleoside 3',5'-cyclic phosphorothioate, a member of purines and an organobromine compound. It derives from a 3',5'-cyclic AMP.


The molecule <smiles>O=C1N[C@H](C(=O)O)CC2=C([C@@]1(O)C=3C4=C(C=CC=C4)NC3)NC=5C=CC=CC25</smiles> <smiles>O=C1N[C@H](C(=O)O)CC2=C([C@@]1(O)C=3C4=C(C=CC=C4)NC3)NC=5C=CC=CC25</smiles> is Malabetaezindole B. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound .


The molecule <smiles>CC(=CCOC1=CC=C(C=C1)CC2C(=O)NC(C(=O)N2)CO)C</smiles> is a piperazinone that is piperazine-2,5-dione substituted by a hydroxymethyl group at position 3 and a benzyl group at position 6 which in turn is substituted by a prenyloxy group at position 4. It has been isolated from Penicillium chrysogenum. It has a role as a Penicillium metabolite. It is a piperazinone, an aromatic ether, a primary alcohol and a cyclic ketone.


The molecule <smiles>O[C@H]1[C@H](O)[C@H](O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1O</smiles> <smiles>O[C@H]1[C@H](O)[C@H](O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1O</smiles> is 1D-myo-inositol 3-phosphate. It has the role of mouse metabolite . Its functional parent is myo-inositol . It is a conjugate acid of 1D-myo-inositol 3-phosphate(2-) . It is also related to or classified as myo-inositol monophosphate .


The molecule <smiles>O=C1OC=2C3=C(O)C=C(OC)C=C3C=C4C2C(=C1)O[C@@](O)(C)C4</smiles> <smiles>O=C1OC=2C3=C(O)C=C(OC)C=C3C=C4C2C(=C1)O[C@@](O)(C)C4</smiles> is Pannorin B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[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[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)O)O)O)N</smiles> is a glycoside that consists of a beta-1,3-linked nonaglucan backbone with a beta-1,3-glucodiose branch at the 6-O-position of the nonaglucan central sugar unit and with a 2-aminoethoxy moiety at the reducing-end anomeric centre. It is a glycoside and an oligosaccharide derivative. It derives from a beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-[beta-D-Glc-(1->3)-beta-D-Glc-(1->6)]-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])[O-])O</smiles> is an S-acyl-4'-phosphopantetheine obtained by deprotonation of the phosphate OH groups of S-hexadecanoyl-4'-phosphopantetheine; major species at pH 7.3. It is a conjugate base of a S-hexadecanoyl-4'-phosphopantetheine.


The molecule <smiles>[H]C(=O)C(C)CCCCCCCCCCCCC</smiles> <smiles>[H]C(=O)C(C)CCCCCCCCCCCCC</smiles> is A 2-methyl-branched fatty aldehyde that is pentadecanal in which a hydrogen at position 2 has been replaced by a methyl group. Its functional parent is pentadecanal . It is also related to or classified as saturated fatty aldehyde  . It is also related to or classified as 2-methyl-branched fatty aldehyde  .