The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O[C@H]7[C@H]([C@@H]([C@@H]([C@@H](O7)C)O)O)O)NC(=O)C)O)CO)O[C@H]8[C@H]([C@H](O[C@H]([C@@H]8O)O[C@@H]9[C@H](O[C@H]([C@@H]([C@H]9O)O)O)CO)CO)O)NC(=O)C)O)O)O</smiles> is a branched amino nonasaccharide comprising a linear heptasaccharide chain consisting of N-acetylalpha-neuraminic acid, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, and beta-D-glucose residues, linked sequentially (2->3), (1->4), (1->3), (1->4), (1->3), and (1->4), with alpha-L-fucosyl residues linked (1->3) to each of the N-acetyl-D-glucosamine residues. It is a member of N-acetylneuraminic acids and an amino nonasaccharide.


The molecule <smiles>[H]C(CCCCCCCC)=C([H])CCCCCCCC(=O)OCC(O)COP(O)(O)=O</smiles> <smiles>[H]C(CCCCCCCC)=C([H])CCCCCCCC(=O)OCC(O)COP(O)(O)=O</smiles> is 1-octadec-9-enoylglycero-3-phosphate. It has the role of mitogen . It has the role of human metabolite . Its functional parent is octadec-9-enoic acid . It is also related to or classified as 2-lysophosphatidic acid  .


The molecule <smiles>C(=C(\CC/C=C(/CC/C=C(/CCC(C)=C)\C(O)=O)\CO)/C)\CO</smiles> <smiles>C(=C(\CC/C=C(/CC/C=C(/CCC(C)=C)\C(O)=O)\CO)/C)\CO</smiles> is A diterpenoid isolated from the leaves of Smallanthus sonchifolius. It has the role of plant metabolite . It is also related to or classified as primary allylic alcohol  . It is also related to or classified as diterpenoid  . It is also related to or classified as dihydroxy monocarboxylic acid , olefinic compound .


The molecule <smiles>[H][C@]12C[C@@H]3O[C@@]4(O\C([C@@H](C)[C@]14[H])=C1OC(=O)C(C)=C/1OC)[C@@]1([H])CCN2[C@@]31\C=C\CC</smiles> <smiles>[H][C@]12C[C@@H]3O[C@@]4(O\C([C@@H](C)[C@]14[H])=C1OC(=O)C(C)=C/1OC)[C@@]1([H])CCN2[C@@]31\C=C\CC</smiles> is Didehydrostemofoline. It has the role of metabolite . It is also related to or classified as alkaloid  .


The molecule <smiles>C1=NC2=C(N1)C(=NC(=N2)N)Cl</smiles> is an organochlorine compound that is 7H-purin-2-amine substituted by a chloro group at position 6. It is a member of 2-aminopurines and an organochlorine compound.


The molecule <smiles>C1COCCN1C(CNC(=O)C2=CC=C(O2)Br)C3=CC=C(C=C3)F</smiles> <smiles>C1COCCN1C(CNC(=O)C2=CC=C(O2)Br)C3=CC=C(C=C3)F</smiles> is 5-bromo-N-[2-(4-fluorophenyl)-2-(4-morpholinyl)ethyl]-2-furancarboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>[H][C@@]12C[C@]3([H])N4CC[C@@]([H])([C@]5(O\C([C@@H](C)[C@]35[H])=C3OC(=O)C(C)=C/3OC)O1)[C@]24CCCC</smiles> <smiles>[H][C@@]12C[C@]3([H])N4CC[C@@]([H])([C@]5(O\C([C@@H](C)[C@]35[H])=C3OC(=O)C(C)=C/3OC)O1)[C@]24CCCC</smiles> is stemofoline. It has the role of metabolite . It is also related to or classified as alkaloid  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)COS(=O)(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COS(=O)(=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)C(=O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COS(=O)(=O)O)O[C@H]6[C@@H]([C@H](C=C(O6)C(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)O)O</smiles> is a heparin hexasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, alpha-L-idopyranuronosyl, and 2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucopyranose joined in sequence by alpha-(1->4) linkages. Sequence: DUAp2S(1-4)-a-D-GlcNpS6S (1-4)-a-L-IdoAp2S(1-4)-a-D-GlcNpS6S(1-4)-a-L-IdoAp(1-4)-a-D-GlcNpAc6S It is a heparin hexasaccharide, an amino hexasaccharide and an oligosaccharide sulfate.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CCC3</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CCC3</smiles> is N-[(5S,6R,9S)-8-[cyclobutyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3c(oc4cc(O)cc(O)c4c3=O)-c3ccc(O)c(O)c3)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3c(oc4cc(O)cc(O)c4c3=O)-c3ccc(O)c(O)c3)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A quercetin O-glycoside that is quercetin attached to a alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from Brassica nigra. It has the role of plant metabolite . It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as disaccharide derivative , quercetin O-glycoside .


The molecule <smiles>C1=CC(=CC(=C1)C(=O)O)C(=O)CC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O</smiles> is an andenosine derivative that is futalosine in which the hypoxanthine moiety is replaced by adenine. It is a member of adenosines and a member of benzoic acids. It is a conjugate acid of an aminodeoxyfutalosinate.


The molecule <smiles>Cc1ccc(cc1)S([O-])(=O)=O.[H]C(=C1Sc2ccccc2N1C)c1cc[n+](C)c2ccccc12</smiles> <smiles>Cc1ccc(cc1)S([O-])(=O)=O.[H]C(=C1Sc2ccccc2N1C)c1cc[n+](C)c2ccccc12</smiles> is A cyanine dye comprising the thiazole orange cation [1-methyl-4-[(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]quinolinium] with the p-tosylate counterion. It has the role of fluorochrome . It is also related to or classified as cyanine dye .


The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CCC)C</smiles> <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CCC)C</smiles> is 1-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3c(oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)-c3ccc(O)cc3)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3c(oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)-c3ccc(O)cc3)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A glycosyloxyflavone that is kaempferol attached to alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl residue at position 7 via glycosidic linkages. It has been isolated from the whole plant of Anthyllis hermanniae. It has the role of metabolite . It has the role of plant metabolite . Its functional parent is kaempferol . It is also related to or classified as alpha-L-rhamnoside  . It is also related to or classified as alpha-L-arabinopyranoside  .  It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as dihydroxyflavone .


The molecule <smiles>CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)[C@@H](C4=CC=CC=C4)OC=O)SC2)C(=O)[O-].[Na+]</smiles> is a cephalosporin prodrug having (R)-O-formylmandelamido and N-methylthiotetrazole side-groups. It has a role as a prodrug and an antibacterial drug. It contains an O-formylcefamandole(1-).


The molecule <smiles>C1C[C@@H]2C[C@H]1C=C2</smiles> <smiles>C1C[C@@H]2C[C@H]1C=C2</smiles> is A bridged compound that is cyclohexane with a methylene bridge between carbons 1 and 4 and a double bond at position 2. It is also related to or classified as cyclic olefin , bridged compound , carbobicyclic compound .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3c(oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)-c3ccc(O)c(O)c3)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3c(oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)-c3ccc(O)c(O)c3)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A quercetin O-glycoside that is quercetin attached to a alpha-L-rhamnopyranosyl residue at position 7 and a alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranosyl residue at position 3 via glycosidic linkages. It has been isolated from Anthyllis hermanniae. It has the role of plant metabolite .  It is also related to or classified as alpha-L-rhamnoside  . It is also related to or classified as trihydroxyflavone , quercetin O-glycoside .


The molecule <smiles>CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC</smiles> is a wax ester resulting from the formal condensation of lauric acid with palmityl alcohol. It is a wax ester and a dodecanoate ester. It derives from a hexadecan-1-ol.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(phenylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]12CC[C@@]3([H])C4=C[C@]5([H])O[C@]6(O[C@](C)(CO)C[C@H]6O)[C@@H](C)[C@]5(O)[C@@]4(C)[C@H](O)C[C@]3([H])[C@@]1(C)Cc1nc3C[C@]4([H])CC[C@@]5([H])C6=CC[C@]7([H])[C@H](C)[C@@]8(OC[C@]67C(=O)C[C@]5([H])[C@@]4(C)Cc3nc1C2)OC(C)(C)C[C@H]8O</smiles> <smiles>[H][C@@]12CC[C@@]3([H])C4=C[C@]5([H])O[C@]6(O[C@](C)(CO)C[C@H]6O)[C@@H](C)[C@]5(O)[C@@]4(C)[C@H](O)C[C@]3([H])[C@@]1(C)Cc1nc3C[C@]4([H])CC[C@@]5([H])C6=CC[C@]7([H])[C@H](C)[C@@]8(OC[C@]67C(=O)C[C@]5([H])[C@@]4(C)Cc3nc1C2)OC(C)(C)C[C@H]8O</smiles> is Cephalostatin 1. It has the role of metabolite . It is also related to or classified as oxo steroid .


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)[O-])N(O)O</smiles> is an N,N-dihydroxy-alpha-amino-acid anion resulting from removal of a proton from the carboxylic acid group of N,N-dihydroxy-L-isoleucine. It is a N,N-dihydroxy-alpha-amino-acid anion and a monocarboxylic acid anion. It is a conjugate base of a N,N-dihydroxy-L-isoleucine.


The molecule <smiles>CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)OC[C@@H]1C)C)OC)C</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A triterpenoid saponin with hederagenin as the aglycone part. It has been isolated from the stem bark of Kalopanax pictus. It has the role of anti-inflammatory agent . It has the role of plant metabolite . Its functional parent is hederagenin .  It is also related to or classified as carboxylic ester  . It is also related to or classified as pentacyclic triterpenoid , triterpenoid saponin .


The molecule <smiles>C(C(C(=O)[O-])N)S</smiles> is a sulfur-containing amino-acid anion that is the conjugate base of cysteine, obtained by deprotonation of the carboxy group. It is an alpha-amino-acid anion and a sulfur-containing amino-acid anion. It is a conjugate base of a cysteine and a cysteine zwitterion. It is a conjugate acid of a cysteinate(2-).


The molecule <smiles>[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)[C@H]2C</smiles> <smiles>[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)[C@H]2C</smiles> is A 3beta-sterol that is  zymosterol substituted by a 4alpha-methyl group. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . Its functional parent is zymosterol . It is also related to or classified as 3beta-sterol  . It is also related to or classified as cholestanoid .


The molecule <smiles>C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C[N+]2=C3CCCCCN3C(=C2)C4=CC=C(C=C4)Cl)C(C)C</smiles> <smiles>C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C[N+]2=C3CCCCCN3C(=C2)C4=CC=C(C=C4)Cl)C(C)C</smiles> is 2-[3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]acetic acid [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] ester. It is also related to or classified as alpha-amino acid ester  .


The molecule <smiles>CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A triterpenoid saponin that is the disaccharide derivative of hederagenin. It has been isolated from the stem bark of Kalopanax pictus. It has the role of anti-inflammatory agent . It has the role of plant metabolite . Its functional parent is hederagenin . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as diol  . It is also related to or classified as pentacyclic triterpenoid , triterpenoid saponin , disaccharide derivative .


The molecule <smiles>C1=C(C(=C[C@@H]([C@@H]1O)O)C(=O)[O-])C(=O)[O-]</smiles> is a dicarboxylic acid dianion arising from deprotonation of the carboxy groups of cis-4,5-dihydroxycyclohexa-2,6-diene-1,2-dicarboxylic acid; major species at pH 7.3. It is a dicarboxylic acid dianion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a cis-4,5-dihydroxycyclohexa-2,6-diene-1,2-dicarboxylic acid.


The molecule <smiles>[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)C2CO</smiles> <smiles>[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)C2CO</smiles> is A 3beta-sterol that is zymosterol which carries a hyroxymethyl group at position 4. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is zymosterol . It is also related to or classified as primary alcohol  . It is also related to or classified as 3beta-sterol  . It is also related to or classified as cholestanoid .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A triterpenoid saponin with hederagenin as the aglycone part. It has been isolated from the stem bark of Kalopanax pictus. It has the role of anti-inflammatory agent . It has the role of plant metabolite . Its functional parent is hederagenin .  It is also related to or classified as carboxylic ester  . It is also related to or classified as pentacyclic triterpenoid , triterpenoid saponin .


The molecule <smiles>CS(=O)CCCC/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is a thia-glucosinolic acid that is glucoerucin in which the sulfur atom of the methyl thioether group has been oxidised to the corresponding sulfoxide. It is a sulfoxide and a thia-alkylglucosinolic acid. It derives from a glucoerucin. It is a conjugate acid of a glucoraphanin(1-).


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A triterpenoid saponin with hederagenin as the aglycone part. It has been isolated from the stem bark of Kalopanax pictus. It has the role of anti-inflammatory agent . It has the role of plant metabolite . Its functional parent is hederagenin .  It is also related to or classified as carboxylic ester  . It is also related to or classified as pentacyclic triterpenoid , triterpenoid saponin .


The molecule <smiles>CC/C=C\\CC(/C=C/C=CCC=C/C=C\\C(CCCCCC(=O)[O-])O)O</smiles> is a docosanoid anion that is the conjugate base of 7,17-dihydroxy-(8Z,15E,19Z)-docosa-8,10,13,15,19-pentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a 7,17-dihydroxy-(8Z,15E,19Z)-docosa-8,10,13,15,19-pentaenoic acid.


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


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A triterpenoid saponin with  hederagenin as the aglycone part. It has been isolated from the stem bark of Kalopanax pictus. It has the role of anti-inflammatory agent . It has the role of plant metabolite . Its functional parent is hederagenin .  It is also related to or classified as carboxylic ester  . It is also related to or classified as pentacyclic triterpenoid , triterpenoid saponin .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O</smiles> is a branched amino trisaccharide consisting of beta-D-galactose having an alpha-L-fucosyl residue at the 2-position and an N-acetyl-alpha-D-galactosaminyl residue at the 3-position. It has a role as an antigen and an epitope.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@@]5(CC[C@@]43C)C(O)=O)[C@]2(C)CO)[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)CO[C@H]2O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@@]5(CC[C@@]43C)C(O)=O)[C@]2(C)CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is A triterpenoid saponin that is hederagenin attached to a 2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the stem bark of Kalopanax pictus. It has the role of anti-inflammatory agent . It has the role of plant metabolite . Its functional parent is hederagenin . It is also related to or classified as pentacyclic triterpenoid , hydroxy monocarboxylic acid , triterpenoid saponin , disaccharide derivative .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCC[C@H](CC(=O)O)O)O)OC(=O)C2=CNC3=CC=CC=C32</smiles> is an (omega-1)-hydroxy fatty acid ascaroside that is bhas#26 in which the hydroxy group at position 4 of the ascarylopyranose moiety has been has been converted to the corresponding 1H-indole-3-carboxylate ester. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside and a monocarboxylic acid. It derives from a bhas#26 and a (3R,14R)-3,14-dihydroxypentadecanoic acid.


The molecule <smiles>OC(=O)CCCCCNS(=O)(=O)c1ccc(c(c1)S([O-])(=O)=O)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34</smiles> <smiles>OC(=O)CCCCCNS(=O)(=O)c1ccc(c(c1)S([O-])(=O)=O)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34</smiles> is texas red-X. It has the role of fluorochrome . It is also related to or classified as organic heteroheptacyclic compound .


The molecule <smiles>C1=CC=C(C(=C1)CSC(=N)N)Cl</smiles> <smiles>C1=CC=C(C(=C1)CSC(=N)N)Cl</smiles> is carbamimidothioic acid (2-chlorophenyl)methyl ester. It is also related to or classified as organochlorine compound  .


The molecule <smiles>CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@@]34C)[C@@H]2C1)C(O)=O</smiles> <smiles>CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@@]34C)[C@@H]2C1)C(O)=O</smiles> is A pentacyclic triterpenoid that is oleanolic acid substituted by additional hydroxy groups at positions 6 and 23. It has been isolated from Kalopanax pictus. It has the role of anti-inflammatory agent . It has the role of plant metabolite . Its functional parent is oleanolic acid . It is also related to or classified as pentacyclic triterpenoid , hydroxy monocarboxylic acid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCN)[C@@H](/C=C/CCCCCCCCC)O</smiles> is a N-acyltetradecasphingosine-1-phosphoethanolamine in which the acyl group specified is icosanoyl. It is a ceramide phosphoethanolamine (34:1) and a N-acyltetradecasphingosine-1-phosphoethanolamine. It derives from an icosanoic acid.


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@@H]1OC)C)C)CC4=NC=CS4</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@@H]1OC)C)C)CC4=NC=CS4</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@]1(CO)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O</smiles> <smiles>C[C@@]1(CO)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O</smiles> is A pentacyclic triterpenoid that is olean-12-en-28-oic acid substituted by hydroxy groups at positions 3, 23 and 29. It has been isolated from the stem bark of  Kalopanax pictus. It has the role of metabolite . It has the role of plant metabolite . It is also related to or classified as pentacyclic triterpenoid , hydroxy monocarboxylic acid .


The molecule <smiles>C1=CC=C(C=C1)[C@@H](CC(=O)O)N</smiles> is an optically active form of 3-amino-3-phenylpropanoic acid having R-configuration. It is an enantiomer of a (S)-3-amino-3-phenylpropanoic acid. It is a tautomer of a (R)-3-ammonio-3-phenylpropanoate.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A triterpenoid saponin that has hederagenin as the sapogenin. It has been isolated from the stem barks of Kalopanax pictus. It has the role of anti-inflammatory agent . It has the role of plant metabolite . Its functional parent is hederagenin . It is also related to or classified as primary alcohol  .  It is also related to or classified as acetate ester  . It is also related to or classified as pentacyclic triterpenoid , triterpenoid saponin .


The molecule <smiles>[Li+].[Li+].[Li+].C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.O.O.O.O</smiles> is a hydrate that is the tetrahydrate form of lithium citrate. It is used as a source of lithium for the treatment of anxiety disorders, bipolar disorder, and depression. It has a role as an antidepressant. It contains a lithium citrate (anhydrous).


The molecule <smiles>O=C1NC=CC(=N1)NC(=O)C</smiles> <smiles>O=C1NC=CC(=N1)NC(=O)C</smiles> is A pyrimidone that is cytosine bearing an N(4)-acetyl substituent. Its functional parent is cytosine . It is also related to or classified as acetamides , pyrimidone , nucleobase analogue .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](OC(C)=O)[C@H]8OC(C)=O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](OC(C)=O)[C@H]8OC(C)=O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A triterpenoid saponin with hederagenin as the sapogenin. It has been isolated from the stem bark of Kalopanax pictus. It has the role of anti-inflammatory agent . It has the role of plant metabolite . Its functional parent is hederagenin . It is also related to or classified as primary alcohol  .  It is also related to or classified as acetate ester  . It is also related to or classified as pentacyclic triterpenoid , triterpenoid saponin .


The molecule <smiles>COC1=C(C=C(C=C1)Cl)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCCCC3</smiles> is an N-sulfonylurea that is acetohexamide in which the acetyl group is replaced by a 2-(5-chloro-2-methoxybenzamido)ethyl group. It has a role as a hypoglycemic agent, an anti-arrhythmia drug, an EC 2.7.1.33 (pantothenate kinase) inhibitor and an EC 3.6.3.49 (channel-conductance-controlling ATPase) inhibitor. It is a N-sulfonylurea and a member of monochlorobenzenes.


The molecule <smiles>CC[NH+](CC)CC.CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCCNS(=O)(=O)c1ccc(c(c1)S([O-])(=O)=O)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34)OC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>CC[NH+](CC)CC.CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCCNS(=O)(=O)c1ccc(c(c1)S([O-])(=O)=O)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34)OC(=O)CCCCCCCCCCCCCCC</smiles> is texas red DHPE. It has the role of fluorochrome . It is also related to or classified as organoammonium salt , organic heteroheptacyclic compound .


The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CCC)C</smiles> <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CCC)C</smiles> is 1-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A triterpenoid saponin that is the monosaccharide derivative of (3beta,6beta)-3,6,23-trihydroxyolean-12-en-28-oic acid. It has been isolated from the stem bark of Kalopanax pictus. It has the role of anti-inflammatory agent . It has the role of plant metabolite . It is also related to or classified as beta-D-glucoside  .   It is also related to or classified as carboxylic ester  . It is also related to or classified as pentacyclic triterpenoid , triol , triterpenoid saponin , monosaccharide derivative .


The molecule <smiles>CCOC(=O)/C=C/C1=CC(=C(C=C1)O)O</smiles> is an ethyl ester resulting from the formal condensation of the carboxy group of trans-caffeic acid with ethanol. It has a role as an anti-inflammatory agent and an antineoplastic agent. It is an alkyl caffeate ester and an ethyl ester. It derives from a trans-caffeic acid.


The molecule <smiles>COC(=O)CC[C@@]1(C)[C@@H](CC[C@]2(C)[C@@H]1CC=C1[C@@H]3C[C@](C)(CO)CC[C@@]3(CC[C@@]21C)C(O)=O)C(C)(O)CO</smiles> <smiles>COC(=O)CC[C@@]1(C)[C@@H](CC[C@]2(C)[C@@H]1CC=C1[C@@H]3C[C@](C)(CO)CC[C@@]3(CC[C@@]21C)C(O)=O)C(C)(O)CO</smiles> is A tetracyclic triterpenoid with a seco-oleanane type skeleton isolated from the stem barks of Kalopanax pictus. It has the role of metabolite . It has the role of anti-inflammatory agent . It has the role of plant metabolite . It is also related to or classified as methyl ester  . It is also related to or classified as tetracyclic triterpenoid , hydroxy monocarboxylic acid .


The molecule <smiles>CN1CCCCC1CCC2=CC=CC=C2NC(=O)C3=CC=C(C=C3)OC.Cl</smiles> is the hydrochloride salt of encainide. A class Ic antiarrhythmic, it was used for the treatment of severe or life-threatening ventricular arrhythmias, but it was associated with increased death rates in patients who had asymptomatic heart rhythm abnormalities after a recent heart attack and was withdrawn from the market. It has a role as an anti-arrhythmia drug. It contains an encainide.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=CC=C4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=CC=C4</smiles> is N-[(4R,7R,8R)-5-benzoyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@]1(CO)CC[C@@]2([C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O</smiles> <smiles>C[C@@]1(CO)CC[C@@]2([C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O</smiles> is A pentacyclic triterpenoid that is olean-12-en-28-oic acid substituted by hydroxy groups at positions 16, 23 and 29 and an oxo group at position 3. It has been isolated from the stem bark of Kalopanax pictus and has been shown to exhibit anti-inflammatory activity. It has the role of anti-inflammatory agent . It has the role of plant metabolite . It is also related to or classified as pentacyclic triterpenoid , hydroxy monocarboxylic acid , cyclic terpene ketone .


The molecule <smiles>CC(=CCC1=C(C=CC2=C1OC[C@H](C2=O)C3=C(C(=C(C=C3)O)CC=C(C)C)OC)O)C</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 a role as a metabolite and a melanin synthesis inhibitor. It is a hydroxyisoflavanone and a methoxyisoflavanone.


The molecule <smiles>CC1CCCCN1C2=NC=NC3=CC=CC=C32</smiles> <smiles>CC1CCCCN1C2=NC=NC3=CC=CC=C32</smiles> is A member of the class of quinazolines that is quinazoline which is substituted by a 2-methylpiperidin-1-yl group at position 4. It is also related to or classified as piperidines , quinazolines .


The molecule <smiles>[H][C@]12CC(=C)[C@H](CC[C@@](C)(OC(=O)CCC)[C@]([H])(O1)[C@]1([H])[C@]3([H])C[C@@]([H])(OC[C@@H]3C)[C@](C)(O)[C@]21[H])OC(C)=O</smiles> <smiles>[H][C@]12CC(=C)[C@H](CC[C@@](C)(OC(=O)CCC)[C@]([H])(O1)[C@]1([H])[C@]3([H])C[C@@]([H])(OC[C@@H]3C)[C@](C)(O)[C@]21[H])OC(C)=O</smiles> is Tritoniopsin D. It has the role of metabolite .  It is also related to or classified as butyrate ester  . It is also related to or classified as oxanes .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as stearoyl and 8Z,11Z,14Z-icosa-8,11,14-trienoyl respectively. It has a role as a mouse metabolite. It derives from an octadecanoic acid and an all-cis-icosa-8,11,14-trienoic acid.


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is N-[(5R,6S,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]12CC(=C)[C@@H](O)CC[C@@](C)(OC(=O)CCC)[C@]([H])(O1)[C@]1([H])[C@]3([H])C[C@@]([H])(OC[C@@H]3C)[C@](C)(O)[C@]21[H]</smiles> <smiles>[H][C@]12CC(=C)[C@@H](O)CC[C@@](C)(OC(=O)CCC)[C@]([H])(O1)[C@]1([H])[C@]3([H])C[C@@]([H])(OC[C@@H]3C)[C@](C)(O)[C@]21[H]</smiles> is Tritoniopsin C, rel-. It has the role of metabolite .  It is also related to or classified as butyrate ester  . It is also related to or classified as oxanes .


The molecule <smiles>CCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC</smiles> is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups are specified as (1Z)-hexadecenyl and tetradecanoyl respectively. It derives from a tetradecanoic acid.


The molecule <smiles>[H][C@]12CC(=C)[C@H](CC[C@@](C)(OC(=O)CCC)[C@]([H])(O1)[C@]1([H])[C@]3([H])C[C@@]([H])(OC[C@@H]3C)[C@](C)(O)[C@]21[H])OO</smiles> <smiles>[H][C@]12CC(=C)[C@H](CC[C@@](C)(OC(=O)CCC)[C@]([H])(O1)[C@]1([H])[C@]3([H])C[C@@]([H])(OC[C@@H]3C)[C@](C)(O)[C@]21[H])OO</smiles> is Tritoniopsin B, rel-. It has the role of metabolite .  It is also related to or classified as butyrate ester  . It is also related to or classified as oxanes .


The molecule <smiles>CCCN(CCC)CCC1=CC(=C(C=C1)OC)OCCC2=CC=CC=C2.Cl.Cl</smiles> is an aromatic ether that is (2-phenoxyethyl)benzene which carries a 2-(dipropylamino)ethyl group at position 3 and a methoxy group at position 6. It is a potent and selective sigma1 receptor antagonist. It has a role as an antipsychotic agent and a receptor modulator. It is an aromatic ether, a member of methoxybenzenes, a tertiary amino compound and a hydrochloride.


The molecule <smiles>[H][C@]12C\C(C)=C\CC[C@@](C)(OC(=O)CCC)[C@]([H])(O1)[C@]1([H])[C@]3([H])C[C@@]([H])(OC[C@@H]3C)[C@](C)(O)[C@]21[H]</smiles> <smiles>[H][C@]12C\C(C)=C\CC[C@@](C)(OC(=O)CCC)[C@]([H])(O1)[C@]1([H])[C@]3([H])C[C@@]([H])(OC[C@@H]3C)[C@](C)(O)[C@]21[H]</smiles> is Tritoniopsin A, rel-. It has the role of metabolite .  It is also related to or classified as butyrate ester  . It is also related to or classified as oxanes .


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)O)N)O)O)N</smiles> is an aminoglycoside that is 4alpha,6alpha-diaminocyclohexane-1beta,2alpha,3beta-triol in which the pro-R hydroxy group has been converted into its 2-amino-alpha-D-glucoside derivative. It is an aminoglycoside, a primary amino compound and a triamine. It derives from an alpha-D-glucose and a 2-deoxystreptamine. It is a conjugate base of a paromamine(3+).


The molecule <smiles>Nc1ccc2nc3ccc(N)cc3[s+]c2c1</smiles> <smiles>Nc1ccc2nc3ccc(N)cc3[s+]c2c1</smiles> is the cationic form of 3,7-diaminophenothiazine. It has the role of fluorochrome . It is also related to or classified as organic cation , organic heterotricyclic compound .


The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C</smiles> is 2-methoxy-N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]1(C[C@]([H])(C(O)O1)[C@]1([H])CC[C@]23C[C@]12CC[C@]1([H])[C@@]2(C)CC[C@@H](OC(=O)C=C(C)C)C(C)(C)[C@]2([H])C[C@@H](O)[C@@]31C)[C@]1([H])OC1(C)C</smiles> <smiles>[H][C@@]1(C[C@]([H])(C(O)O1)[C@]1([H])CC[C@]23C[C@]12CC[C@]1([H])[C@@]2(C)CC[C@@H](OC(=O)C=C(C)C)C(C)(C)[C@]2([H])C[C@@H](O)[C@@]31C)[C@]1([H])OC1(C)C</smiles> is skimmiarepin C. It has the role of metabolite . It is also related to or classified as limonoid .


The molecule <smiles>CC[C@H](C)[C@H]1C(=O)/C(=C(\\C)/[O-])/C(=O)N1</smiles> is an organic anion that is the carbanion obtained by removal of the acidic proton from position 3 of tenuazonic acid; major speies at pH 7.3. It is a conjugate base of a tenuazonic acid.


The molecule <smiles>O(O)[C@@H](CCCC(O)=O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CC</smiles> <smiles>O(O)[C@@H](CCCC(O)=O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CC</smiles> is 5S-HpEPE. It is a conjugate acid of 5(S)-HpEPE(1-) . It is also related to or classified as HPETE .


The molecule <smiles>[H][C@@]1(C[C@]([H])(C(O)O1)[C@]1([H])CC[C@]23C[C@]12CC[C@]1([H])[C@@]2(C)CC[C@@H](OC(=O)CC(C)C)C(C)(C)[C@]2([H])C[C@@H](O)[C@@]31C)[C@]1([H])OC1(C)C</smiles> <smiles>[H][C@@]1(C[C@]([H])(C(O)O1)[C@]1([H])CC[C@]23C[C@]12CC[C@]1([H])[C@@]2(C)CC[C@@H](OC(=O)CC(C)C)C(C)(C)[C@]2([H])C[C@@H](O)[C@@]31C)[C@]1([H])OC1(C)C</smiles> is skimmiarepin A. It has the role of metabolite . It is also related to or classified as limonoid .


The molecule <smiles>C1=C([C@H]([C@@H]([C@H]([C@H]1[NH2+][C@H]2[C@@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O)CO</smiles> is a secondary ammonium ion resulting from the protonation of the amino group of validoxylamine B; major species at pH 7.3. It is a conjugate base of a validoxylamine B.


The molecule <smiles>[I-].[I-].[H]C(=C1C=CN(CCC[N+](C)(C)C)c2ccccc12)c1sc2ccccc2[n+]1C</smiles> <smiles>[I-].[I-].[H]C(=C1C=CN(CCC[N+](C)(C)C)c2ccccc12)c1sc2ccccc2[n+]1C</smiles> is A C1 cyanine dye having benzothiazolium-2-yl and quinolinium-4-yl substituents. It has the role of fluorochrome . It is also related to or classified as cyanine dye , organic iodide salt .


The molecule <smiles>C1[C@@]2(C=3CC[C@]4([C@](C3CC[C@]2([C@@H]([C@H](C1)O)C=O)[H])(CC[C@@]4([C@@H](CCC=C(C)C)C)[H])[H])C)C</smiles> <smiles>C1[C@@]2(C=3CC[C@]4([C@](C3CC[C@]2([C@@H]([C@H](C1)O)C=O)[H])(CC[C@@]4([C@@H](CCC=C(C)C)C)[H])[H])C)C</smiles> is A 4-formylzymosterol in which the formyl group at position 4 has alpha-configuration. Its functional parent is 4alpha-hydroxymethylzymosterol . It is also related to or classified as 4-formylzymosterol  .


The molecule <smiles>COc1ccc(cc1O)-c1oc2cc(O)c(OC)c(O)c2c(=O)c1OC</smiles> <smiles>COc1ccc(cc1O)-c1oc2cc(O)c(OC)c(O)c2c(=O)c1OC</smiles> is A trihydroxyflavone that consists of quercetagetin in which the hydroxy groups at positions 3, 6 and 4' have been replaced by methoxy groups. It has been isolated from Eremophila mitchellii and Athroisma proteiforme. It has the role of antineoplastic agent . It has the role of cyclooxygenase 2 inhibitor . It has the role of cyclooxygenase 1 inhibitor . It has the role of plant metabolite . It is also related to or classified as trihydroxyflavone , trimethoxyflavone .


The molecule <smiles>C/C=C/C1=CC2=C(C=C1)O[C@@H]([C@@H]2CO)C3=CC=C(C=C3)O</smiles> is a member of the class of benzofurans that is 2,3-dihydro-1-benzofuran substituted by a hydroxymethyl group at position 3, a prop-1-en-1-yl group at position 5 and a 4-hydroxyphenyl group at position 2. It is a lignan derivative isolated from the roots of Krameria lappacea. It has a role as an anti-inflammatory agent, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, a NF-kappaB inhibitor and a plant metabolite. It is a member of benzofurans, a member of phenols and a primary alcohol.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCCNS(=O)(=O)c1ccc(c(c1)S([O-])(=O)=O)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34)OC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCCNS(=O)(=O)c1ccc(c(c1)S([O-])(=O)=O)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34)OC(=O)CCCCCCCCCCCCCCC</smiles> is an anionic fluorescent dye consisting of an organic heteroheptacyclic moiety conjugated to a phosphatidylethanolamine group via a sulphonamide bond. It has the role of fluorochrome . It is also related to or classified as phosphatidylethanolamine  . It is also related to or classified as organosulfonate oxoanion  . It is also related to or classified as organic heteroheptacyclic compound .


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=CC=NC=C3)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=CC=NC=C3)C</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(pyridin-4-yl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[Cl-].Nc1ccc2nc3ccc(N)cc3[s+]c2c1</smiles> <smiles>[Cl-].Nc1ccc2nc3ccc(N)cc3[s+]c2c1</smiles> is an organic chloride salt composed of 3,7-diaminophenothiazin-5-ium and chloride ions in a 1:1 ratio. A strongly metachromatic dye, useful for the staining of acid mucopolysaccharides. It is also a common nuclear stain and can be used for the demonstration of Nissl substance in nerve cells of the CNS. It has the role of fluorochrome . It has the role of histological dye . It is also related to or classified as organic chloride salt .


The molecule <smiles>COc1ccc(cc1O)-c1oc2cc(OC)c(OC)c(O)c2c(=O)c1OC</smiles> <smiles>COc1ccc(cc1O)-c1oc2cc(OC)c(OC)c(O)c2c(=O)c1OC</smiles> is A tetramethoxyflavone that consists of quercetagetin in which the hydroxy groups at positions 3, 6, 7 and 4' have been replaced by methoxy groups. It has been isolated from Eremophila mitchellii. It has the role of apoptosis inducer . It has the role of plant metabolite . Its functional parent is quercetagetin . It is also related to or classified as dihydroxyflavone , tetramethoxyflavone .


The molecule <smiles>CNC[C@@H](C(=O)O)N</smiles> is a non-proteinogenic L-alpha-amino acid that is L-alanine in which one of the methyl hydrogens is replaced by a methylamino group. A non-proteinogenic amino acid produced by cyanobacteria, it is a neurotoxin that has been postulated as a possible cause of neurodegenerative disorders of aging such as Alzheimer's disease, amyotrophic lateral sclerosis, and the amyotrophic lateral sclerosis/parkinsonism-dementia complex (ALS-PDC) syndrome of Guam. It has a role as a neurotoxin and a bacterial metabolite. It is a secondary amino compound, a non-proteinogenic L-alpha-amino acid, a L-alanine derivative and a diamino acid.


The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1CC[C@@H]([C@H]2C=C(CC[C@@H]12)C(O)=O)C(=C)CO</smiles> <smiles>C[C@H]1CC[C@@H]([C@H]2C=C(CC[C@@H]12)C(O)=O)C(=C)CO</smiles> is A sesquiterpenoid isolated from the leaves of Eremophila mitchellii. It has the role of plant metabolite . It is also related to or classified as octahydronaphthalenes , hydroxy monocarboxylic acid , alpha,beta-unsaturated monocarboxylic acid , carbobicyclic compound .


The molecule <smiles>C1CC(=O)NC(=O)C1N2CC3=C(C2=O)C=CC=C3N</smiles> is a dicarboximide that consists of 1-oxoisoindoline bearing an amino substituent at position 4 and a 2,6-dioxopiperidin-3-yl group at position 2. Inhibits the secretion of TNF-alpha. It has a role as an angiogenesis inhibitor, an antineoplastic agent and an immunomodulator. It is a member of isoindoles, a dicarboximide, a member of piperidones and an aromatic amine.


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CCC3=CC=CC=C3</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CCC3=CC=CC=C3</smiles> is 2-methoxy-N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]([C@H]1CC[C@H](C)[C@@H]2CCC(CO)=C[C@H]12)C(O)=O</smiles> <smiles>C[C@H]([C@H]1CC[C@H](C)[C@@H]2CCC(CO)=C[C@H]12)C(O)=O</smiles> is A sesquiterpenoid isolated from the leaves of Eremophila mitchellii. It has the role of plant metabolite . It is also related to or classified as octahydronaphthalenes , sesquiterpenoid , hydroxy monocarboxylic acid , carbobicyclic compound .


The molecule <smiles>C1=CC(=C(C2=C1NC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)Cl)Br</smiles> is an indolyl carbohydrate that is the beta-D-glucuronide of indoxyl in which the indole moiety is substituted at positions 4 and 5 by chlorine and bromine, respectively It has a role as a chromogenic compound. It is an organochlorine compound, an organobromine compound, an indolyl carbohydrate, a beta-D-glucosiduronic acid and a monosaccharide derivative. It derives from an indoxyl.


The molecule <smiles>CC(=NNC1=NC(=CS1)C2=CC=C(C=C2)NC(=O)C)C3=CC=CC=C3</smiles> <smiles>CC(=NNC1=NC(=CS1)C2=CC=C(C=C2)NC(=O)C)C3=CC=CC=C3</smiles> is N-[4-[2-[2-(1-phenylethylidene)hydrazinyl]-4-thiazolyl]phenyl]acetamide. It is also related to or classified as anilide  . It is also related to or classified as acetamides .


The molecule <smiles>C[C@H]([C@H]1CC[C@H](C)[C@@H]2CCC(=C[C@H]12)C(O)=O)C(O)=O</smiles> <smiles>C[C@H]([C@H]1CC[C@H](C)[C@@H]2CCC(=C[C@H]12)C(O)=O)C(O)=O</smiles> is A sesquiterpenoid isolated from the leaves of Eremophila mitchellii. It has the role of plant metabolite . It is also related to or classified as octahydronaphthalenes , sesquiterpenoid , dicarboxylic acid , carbobicyclic compound .


The molecule <smiles>CC(/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-])O</smiles> is an (omega-1)-hydroxy fatty acid anion that is the conjugate base of 21-HDoHE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxydocosahexaenoate, an (omega-1)-hydroxy fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a 21-HDoHE.


The molecule <smiles>C[C@@H]1[C@H]2CC[C@H](C)[C@@H]3C=C[C@@]4(O)[C@H]([C@@H]1OC4=O)[C@H]23</smiles> <smiles>C[C@@H]1[C@H]2CC[C@H](C)[C@@H]3C=C[C@@]4(O)[C@H]([C@@H]1OC4=O)[C@H]23</smiles> is A sesquiterpene lactone isolated from the leaves of Eremophila mitchellii. It has the role of plant metabolite . It is also related to or classified as tertiary alcohol  . It is also related to or classified as sesquiterpene lactone , organic heterotetracyclic compound .


The molecule <smiles>CCCCC/C=C/C(=O)O</smiles> is an olefinic fatty acid that is octanoic acid carrying a double bond at position 2 (the 2E-isomer). It has a role as an animal metabolite. It is a medium-chain fatty acid, a monounsaturated fatty acid, a straight-chain fatty acid and an olefinic fatty acid. It is a conjugate acid of a (2E)-oct-2-enoate.


The molecule <smiles>C=12C=CC=CC1C(=CC=[N+]2C)C(=C3N(C=4C(S3)=CC=CC4)C)[H]</smiles> <smiles>C=12C=CC=CC1C(=CC=[N+]2C)C(=C3N(C=4C(S3)=CC=CC4)C)[H]</smiles> is A cationic C1 cyanine dye having 3-methylbenzothiazolium-2-yl and 1-methylquinolinium-4-yl substituents. It has the role of fluorochrome . It is also related to or classified as cyanine dye , quinolinium ion , benzothiazolium ion .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=C3C(=O)O</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=C3C(=O)O</smiles> is 2-[[(5S,6R,9R)-5-methoxy-14-[(2-methoxy-1-oxoethyl)amino]-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-yl]methyl]benzoic acid. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1[C@H]2CC[C@H](C)[C@@H]3CC=C4[C@H]([C@@H]1OC4=O)[C@H]23</smiles> <smiles>C[C@@H]1[C@H]2CC[C@H](C)[C@@H]3CC=C4[C@H]([C@@H]1OC4=O)[C@H]23</smiles> is A sesquiterpene lactone isolated from the leaves of Eremophila mitchellii. It has the role of plant metabolite . It is also related to or classified as sesquiterpene lactone , organic heterotetracyclic compound .


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 a doubly-charged nucleotide-sugar oxoanion obtained via deprotonation of the diphosphate OH groups of UDP-2-acetamido-2,6-dideoxy-beta-L-lyxo-hex-4-ulose; major species at pH 7.3. It is a conjugate base of an UDP-2-acetamido-2,6-dideoxy-beta-L-lyxo-hex-4-ulose.


The molecule <smiles>O[C@@H]1Cc2c(O)cc3O[C@@]4(C[C@@H](c5c(O)cc(O)cc5O4)c3c2O[C@@H]1c1ccc(O)cc1)c1ccc(O)cc1</smiles> <smiles>O[C@@H]1Cc2c(O)cc3O[C@@]4(C[C@@H](c5c(O)cc(O)cc5O4)c3c2O[C@@H]1c1ccc(O)cc1)c1ccc(O)cc1</smiles> is A proanthocyanidin isolated form Ephedra sinica. It has the role of plant metabolite . It is also related to or classified as proanthocyanidin , hydroxyflavan .


The molecule <smiles>NC(=O)C(CCCCNC(=O)c1ccc(o1)[N+]([O-])=O)NC(=O)CCOCCOCCNC(=O)C1CCN(CC1)C(=O)C1CCN(CC1)C(=O)CCOCCOCCNC(=O)CCCc1c[nH]c2ccccc12</smiles> <smiles>NC(=O)C(CCCCNC(=O)c1ccc(o1)[N+]([O-])=O)NC(=O)CCOCCOCCNC(=O)C1CCN(CC1)C(=O)C1CCN(CC1)C(=O)CCOCCOCCNC(=O)CCCc1c[nH]c2ccccc12</smiles> is A dipeptide that consists of two piperidine-4-carboxylic acid units (connected via amide linkages) where the amino terminus is acylated by a 3-[2-(2-{[4-(indol-3-yl)butanoyl]amino}ethoxy)ethoxy]propanoyl group and the carboxy terminus is formally condensed with the amino group of 3-[2-(2-aminoethoxy)ethoxy]propanoic acid, the carboxy group of which is in turn formally condensed with the alpha-amino group of N(6)-5-nitrofuroyllysine.    It is also related to or classified as dipeptide  . It is also related to or classified as polyether  . It is also related to or classified as furans , indoles , C-nitro compound .


The molecule <smiles>COC1=C(C=CC(=C1)CCNC(=O)C(C2=CC=C(C=C2)Cl)OCC#C)OCC#C</smiles> is a monocarboxylic acid amide resulting from the condensation of the carboxy group of p-chloromandelic acid propargyl ether with the amino group of 2-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]ethylamine. It is a monocarboxylic acid amide, a terminal acetylenic compound, an aromatic ether and a member of monochlorobenzenes.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H](CO)[C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O</smiles> is a glycosyl alditol consisting of alpha-L-fucopyranose and D-glucitol residues joined in sequence by a (1->2) glycosidic bond. It derives from an alpha-L-fucose and a D-glucitol.


The molecule <smiles>[H][C@]1(OC[C@@H](O[C@]2([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[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](C)[C@H](OC(=O)C=Cc3ccc(OC)cc3)[C@@H]2O[C@]2([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)C[C@H](O)[C@H](O[C@]6([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(O)=O)[C@]5([H])CC[C@@]4(C)[C@]2(CO)CC3)[C@H](O)[C@@H]1O</smiles> <smiles>[H][C@]1(OC[C@@H](O[C@]2([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[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](C)[C@H](OC(=O)C=Cc3ccc(OC)cc3)[C@@H]2O[C@]2([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)C[C@H](O)[C@H](O[C@]6([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(O)=O)[C@]5([H])CC[C@@]4(C)[C@]2(CO)CC3)[C@H](O)[C@@H]1O</smiles> is A triterpenoid saponin isolated from Polygala senega var latifolia and has been shown to exhibit hypoglycemic activity. It has the role of hypoglycemic agent . It has the role of plant metabolite . Its functional parent is 4-methoxycinnamic acid . It is also related to or classified as pentacyclic triterpenoid , hydroxy monocarboxylic acid , cinnamate ester , triterpenoid saponin .


The molecule <smiles>OC(C(F)(F)F)C(F)(F)F</smiles> <smiles>OC(C(F)(F)F)C(F)(F)F</smiles> is an organofluorine compound formed by substitution of all the methyl protons in propan-2-ol by fluorine. It is a metabolite of inhalation anesthetic sevoflurane. It has the role of drug metabolite . Its functional parent is propan-2-ol . It is also related to or classified as secondary alcohol  . It is also related to or classified as organofluorine compound  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@H]2[C@@H]([C@H](OC([C@@H]2NC(=O)C)O)CO)O)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O</smiles> is an amino trisaccharide consisting of beta-D-galactopyranosyl. 2-acetamido-alpha-D-galactopyranosyl and 2-acetamido-D-glucopyranosyl residues joined in sequence by (1->3) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-Gal-(1->3)-alpha-D-GalNAc.


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4CC4</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3R,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C(C=C1)C[C@H](C(=O)O)O</smiles> is a 3-phenyllactic acid that has (R)-configuration at the 2 position. It is a 3-phenyllactic acid and a (2R)-2-hydroxy monocarboxylic acid. It is a conjugate acid of a (R)-3-phenyllactate. It is an enantiomer of a (S)-3-phenyllactic acid.


The molecule <smiles>[H][C@@]1(O[C@H]2[C@H](C)O[C@@]([H])(O[C@@H]3[C@@H](O)[C@@H](OC(=O)\C=C\C4=CC=C(OC)C(OC)=C4)[C@@H](C)O[C@H]3OC(=O)[C@]34CCC(C)(C)C[C@@]3([H])C3=CC[C@]5([H])[C@@]6(C)C[C@H](O)[C@H](O[C@]7([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(O)=O)[C@]6([H])CC[C@@]5(C)[C@]3(CO)CC4)[C@H](O)[C@@H]2O)OC[C@@H](O[C@]2([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> <smiles>[H][C@@]1(O[C@H]2[C@H](C)O[C@@]([H])(O[C@@H]3[C@@H](O)[C@@H](OC(=O)\C=C\C4=CC=C(OC)C(OC)=C4)[C@@H](C)O[C@H]3OC(=O)[C@]34CCC(C)(C)C[C@@]3([H])C3=CC[C@]5([H])[C@@]6(C)C[C@H](O)[C@H](O[C@]7([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(O)=O)[C@]6([H])CC[C@@]5(C)[C@]3(CO)CC4)[C@H](O)[C@@H]2O)OC[C@@H](O[C@]2([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is A triterpenoid saponin isolated from Polygala senega var latifolia and has been shown to exhibit hypoglycemic activity. It has the role of hypoglycemic agent . It has the role of plant metabolite . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as pentacyclic triterpenoid , hydroxy monocarboxylic acid , cinnamate ester , dimethoxybenzene , triterpenoid saponin .


The molecule <smiles>C[N+](C)(CCO)CCCS([O-])(=O)=O</smiles> <smiles>C[N+](C)(CCO)CCCS([O-])(=O)=O</smiles> is an ammonium betaine derivative of propanesulfonic acid. One of a group of non-detergent sulfobetaines having a sulfobetaine hydrophilic group and a short hydrophobic group that cannot aggregate to form micelles. It is also related to or classified as ammonium betaine .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N</smiles> is an alpha-amino acid that is alanine bearing an indol-3-yl substituent at position 3. It has a role as a Daphnia magna metabolite. It is an alpha-amino acid, an aminoalkylindole, a polar amino acid and an aromatic amino acid. It contains a 1H-indol-3-ylmethyl group. It is a conjugate base of a tryptophanium. It is a conjugate acid of a tryptophanate. It is a tautomer of a tryptophan zwitterion.


The molecule <smiles>COC1OC(C)=CC2=C1C(=O)C1=C(C=C(OC)C(O)=C1O2)C(=O)OC</smiles> <smiles>COC1OC(C)=CC2=C1C(=O)C1=C(C=C(OC)C(O)=C1O2)C(=O)OC</smiles> is an organic heterotricyclic compound that is 1H,10H-pyrano[4,3-b]chromene substituted by methoxy, methyl, hydroxy, methoxy, methoxycarbonyl, and oxo groups at positions 1, 3, 6, 7, 9 and 10, respectively. It is produced by cultures of Chaetomium sp. Goe 100/2, which was isolated from marine algae. It has the role of marine metabolite . It has the role of fungal metabolite . It is also related to or classified as methyl ester  . It is also related to or classified as polyketide  .  It is also related to or classified as phenols  . It is also related to or classified as organic heterotricyclic compound , aromatic ether , cyclic ether , cyclic ketone .


The molecule <smiles>[H][C@]1(OC[C@@H](O[C@]2([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[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](OC(=O)\C=C/c3ccc(OC)cc3)[C@@H](C)O[C@H]2OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)C[C@H](O)[C@H](O[C@]6([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(O)=O)[C@]5([H])CC[C@@]4(C)[C@]2(CO)CC3)[C@H](O)[C@@H]1O</smiles> <smiles>[H][C@]1(OC[C@@H](O[C@]2([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[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](OC(=O)\C=C/c3ccc(OC)cc3)[C@@H](C)O[C@H]2OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)C[C@H](O)[C@H](O[C@]6([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(O)=O)[C@]5([H])CC[C@@]4(C)[C@]2(CO)CC3)[C@H](O)[C@@H]1O</smiles> is the Z-isomer of senegasaponin b. It is also related to or classified as senegasaponin b  .


The molecule <smiles>NC(=O)C(CCCCNC(=O)c1ccc(o1)[N+]([O-])=O)NC(=O)CCOCCOCCNC(=O)C1CCN(CC1)C(=O)CNC(=O)C1CCN(CC1)C(=O)CCOCCOCCNC(=O)CCCc1c[nH]c2ccccc12</smiles> <smiles>NC(=O)C(CCCCNC(=O)c1ccc(o1)[N+]([O-])=O)NC(=O)CCOCCOCCNC(=O)C1CCN(CC1)C(=O)CNC(=O)C1CCN(CC1)C(=O)CCOCCOCCNC(=O)CCCc1c[nH]c2ccccc12</smiles> is A tripeptide that consists of a glycine residue flanked by two piperidine-4-carboxylic acid units (connected via amide linkages) where the amino terminus is acylated by a 3-[2-(2-{[4-(indol-3-yl)butanoyl]amino}ethoxy)ethoxy]propanoyl group and the carboxy terminus is formally condensed with the amino group of 3-[2-(2-aminoethoxy)ethoxy]propanoic acid, the carboxy group of which is in turn formally condensed with the alpha-amino group of N(6)-5-nitrofuroyllysine.    It is also related to or classified as polyether  . It is also related to or classified as tripeptide  . It is also related to or classified as furans , indoles , C-nitro compound .


The molecule <smiles>CCCC(C1=CC(=CC(=C1)C2=CC=C(C=C2)C(F)(F)F)OCC3=CC=CC=C3)C(=O)OCC</smiles> is a biphenylyl carboxylate ester, a member of (trifluoromethyl)benzenes, a benzyl ether, an aromatic ether and an ethyl ester. It contains a benzyloxy group.


The molecule <smiles>C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)(=O)C(F)(F)F)N)Cl)C(F)(F)F</smiles> is a member of the class of pyrazoles that is 1H-pyrazole that is substituted at positions 1, 3, 4, and 5 by 2,6-dichloro-4-(trifluoromethyl)phenyl, cyano, (trifluoromethyl)sulfonyl, and amino groups, respectively. It is a metabolite of the agrochemical fipronil. It has a role as a marine xenobiotic metabolite. It is a member of pyrazoles, a dichlorobenzene, a nitrile, a member of (trifluoromethyl)benzenes and a sulfone.


The molecule <smiles>[H]C(=CC(=O)O[C@H]1[C@@H](C)O[C@@H](OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)C[C@H](O)[C@H](O[C@]6([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(O)=O)[C@]5([H])CC[C@@]4(C)[C@]2(CO)CC3)[C@H](O[C@]2([H])O[C@@H](C)[C@H](O[C@]3([H])OC[C@@H](O[C@]4([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H]1O)c1ccc(OC)cc1</smiles> <smiles>[H]C(=CC(=O)O[C@H]1[C@@H](C)O[C@@H](OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)C[C@H](O)[C@H](O[C@]6([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(O)=O)[C@]5([H])CC[C@@]4(C)[C@]2(CO)CC3)[C@H](O[C@]2([H])O[C@@H](C)[C@H](O[C@]3([H])OC[C@@H](O[C@]4([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H]1O)c1ccc(OC)cc1</smiles> is A triterpenoid saponin isolated from Polygala senega var latifolia and has been shown to exhibit hypoglycemic activity. It has the role of hypoglycemic agent . It has the role of plant metabolite . Its functional parent is 4-methoxycinnamic acid . It is also related to or classified as pentacyclic triterpenoid , hydroxy monocarboxylic acid , cinnamate ester , triterpenoid saponin .


The molecule <smiles>NC(=O)C(CCCCNC(=O)c1ccc(o1)[N+]([O-])=O)NC(=O)CCOCCOCCNC(=O)C1CCN(CC1)C(=O)CCOCCOCCNC(=O)CCCc1c[nH]c2ccccc12</smiles> <smiles>NC(=O)C(CCCCNC(=O)c1ccc(o1)[N+]([O-])=O)NC(=O)CCOCCOCCNC(=O)C1CCN(CC1)C(=O)CCOCCOCCNC(=O)CCCc1c[nH]c2ccccc12</smiles> is A furan having a nitro group at position 5 and a carboxamido group in turn bearing a long-chain polyether-based multifunctional N-alkyl group at position 2.     It is also related to or classified as polyether  . It is also related to or classified as amino acid amide , furans , indoles , C-nitro compound .


The molecule <smiles>C1=CC=C(C=C1)NC=O</smiles> is a member of the class of formamides that is formamide in which one of the amino hydrogens is replaced by a phenyl group. It is a member of formamides and an aromatic amide. It derives from a formamide.


The molecule <smiles>C[C@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C#N)C)OC</smiles> <smiles>C[C@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C#N)C)OC</smiles> is LSM-38093. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>S=C=N/C(/C(=O)O[C@@H]1[C@@H](O[C@H]2O[C@@H]([C@](O)([C@@H](OC(=O)CC)C)[C@H](C2)OC)C)[C@@H](O)[C@H]([C@@]3(O)C(O)=C(C(=N)C(C3)=O)C(=O)O)O[C@@H]1COC(=O)C)=C/C</smiles> <smiles>S=C=N/C(/C(=O)O[C@@H]1[C@@H](O[C@H]2O[C@@H]([C@](O)([C@@H](OC(=O)CC)C)[C@H](C2)OC)C)[C@@H](O)[C@H]([C@@]3(O)C(O)=C(C(=N)C(C3)=O)C(=O)O)O[C@@H]1COC(=O)C)=C/C</smiles> is Paulomycin C. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>[H][C@]1(OC[C@@H](O[C@]2([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[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](OC(=O)\C=C\c3ccc(OC)cc3)[C@@H](C)O[C@H]2OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)C[C@H](O)[C@H](O[C@]6([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(O)=O)[C@]5([H])CC[C@@]4(C)[C@]2(CO)CC3)[C@H](O)[C@@H]1O</smiles> <smiles>[H][C@]1(OC[C@@H](O[C@]2([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[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](OC(=O)\C=C\c3ccc(OC)cc3)[C@@H](C)O[C@H]2OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)C[C@H](O)[C@H](O[C@]6([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(O)=O)[C@]5([H])CC[C@@]4(C)[C@]2(CO)CC3)[C@H](O)[C@@H]1O</smiles> is the E-isomer of senegasaponin b. It is also related to or classified as senegasaponin b  .


The molecule <smiles>NC(CCCCNC(=O)CCCCCNC(=O)c1ccc(o1)[N+]([O-])=O)C(=O)NCCCCC(N)C(=O)NCCCCC(N)C(=O)NC(CCCCNC(=O)CCCc1c[nH]c2ccccc12)C(N)=O</smiles> <smiles>NC(CCCCNC(=O)CCCCCNC(=O)c1ccc(o1)[N+]([O-])=O)C(=O)NCCCCC(N)C(=O)NCCCCC(N)C(=O)NC(CCCCNC(=O)CCCc1c[nH]c2ccccc12)C(N)=O</smiles> is A tetrapeptide that consists of [(N(6)-lysyl)-N(6)-lysyl]-lysyl-lysinamide where the two side-chain amino functions are acylated by 4-(indol-3-yl)butanoyl and 6-[(5-nitro-2-furoyl)amino]hexanoyl groups.    It is also related to or classified as tetrapeptide  . It is also related to or classified as furans , indoles , C-nitro compound .


The molecule <smiles>C[C@H](CCCC(CO)CO)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a 26-hydroxy steroid, a 27-hydroxy steroid and a cyprinol. It derives from a hydride of a 5beta-cholestane.


The molecule <smiles>C1[C@@H](N2C[C@@H]([NH2+]1)CC23C=CC(=O)C=C3)CC=4C=CC(=CC4)O</smiles> <smiles>C1[C@@H](N2C[C@@H]([NH2+]1)CC23C=CC(=O)C=C3)CC=4C=CC(=CC4)O</smiles> is major species at pH 7.3. It is also related to or classified as secondary ammonium ion  .


The molecule <smiles>[H][C@]1(OC[C@@H](O[C@]2([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[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](OC(=O)\C=C/c3ccc(OC)cc3)[C@@H](C)O[C@H]2OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)C[C@H](O)[C@H](O[C@]6([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(O)=O)[C@]5([H])CC[C@@]4(C)[C@]2(CO)CC3)[C@H](O)[C@@H]1O[C@]1([H])OC[C@](O)(CO)[C@H]1O</smiles> <smiles>[H][C@]1(OC[C@@H](O[C@]2([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[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](OC(=O)\C=C/c3ccc(OC)cc3)[C@@H](C)O[C@H]2OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)C[C@H](O)[C@H](O[C@]6([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(O)=O)[C@]5([H])CC[C@@]4(C)[C@]2(CO)CC3)[C@H](O)[C@@H]1O[C@]1([H])OC[C@](O)(CO)[C@H]1O</smiles> is the Z-isomer of senegasaponin a. It is also related to or classified as senegasaponin a  .


The molecule <smiles>NCC(O)P(O)(O)=O</smiles> <smiles>NCC(O)P(O)(O)=O</smiles> is A phosphonic acid having a 1-hydroxy-2-aminoethyl group attached to the phosphorus. Its functional parent is phosphonic acid . It is also related to or classified as phosphonic acids .


The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)C(=O)[O-])O)O)O)O)O</smiles> is trianion of UDP-alpha-D-galacturonate arising from deprotonation of carboxy and diphosphate groups. It is a conjugate base of an UDP-alpha-D-galacturonic acid.


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is 4-(dimethylamino)-N-[[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H]C(=CC(=O)O[C@H]1[C@@H](C)O[C@@H](OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)C[C@H](O)[C@H](O[C@]6([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(O)=O)[C@]5([H])CC[C@@]4(C)[C@]2(CO)CC3)[C@H](O[C@]2([H])O[C@@H](C)[C@H](O[C@]3([H])OC[C@@H](O[C@]4([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@@H](O[C@]3([H])OC[C@](O)(CO)[C@H]3O)[C@H]2O)[C@H]1O)c1ccc(OC)cc1</smiles> <smiles>[H]C(=CC(=O)O[C@H]1[C@@H](C)O[C@@H](OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)C[C@H](O)[C@H](O[C@]6([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(O)=O)[C@]5([H])CC[C@@]4(C)[C@]2(CO)CC3)[C@H](O[C@]2([H])O[C@@H](C)[C@H](O[C@]3([H])OC[C@@H](O[C@]4([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@@H](O[C@]3([H])OC[C@](O)(CO)[C@H]3O)[C@H]2O)[C@H]1O)c1ccc(OC)cc1</smiles> is A triterpenoid saponin isolated from Polygala senega var latifolia and has been shown to exhibit hypoglycemic activity. It has the role of hypoglycemic agent . It has the role of plant metabolite . Its functional parent is 4-methoxycinnamic acid . It is also related to or classified as pentacyclic triterpenoid , hydroxy monocarboxylic acid , cinnamate ester , triterpenoid saponin .


The molecule <smiles>NC(CCCCNC(=O)CCCCCNC(=O)c1ccc(o1)[N+]([O-])=O)C(=O)NCCCCC(N)C(=O)NC(CCCCNC(=O)CCCc1c[nH]c2ccccc12)C(N)=O</smiles> <smiles>NC(CCCCNC(=O)CCCCCNC(=O)c1ccc(o1)[N+]([O-])=O)C(=O)NCCCCC(N)C(=O)NC(CCCCNC(=O)CCCc1c[nH]c2ccccc12)C(N)=O</smiles> is A tripeptide that consists of N(6)-lysyl-lysyl-lysinamide where the two side-chain amino functions are acylated by 4-(indol-3-yl)butanoyl and 6-[(5-nitro-2-furoyl)amino]hexanoyl groups.    It is also related to or classified as tripeptide  . It is also related to or classified as furans , indoles , C-nitro compound .


The molecule <smiles>C[C@H](CC[C@@H](C(C)C(=O)[O-])O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oate with S configuration at C-24; major microspecies at pH 7.3. It is a conjugate base of a (24S)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid.


The molecule <smiles>CCS(=O)(=O)N1CC2(C1)[C@@H]([C@@H](N2C(=O)C3CCCC3)CO)C4=CC=C(C=C4)C=CC</smiles> <smiles>CCS(=O)(=O)N1CC2(C1)[C@@H]([C@@H](N2C(=O)C3CCCC3)CO)C4=CC=C(C=C4)C=CC</smiles> is LSM-38092. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=C)C([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)CC(=C)C([O-])=O</smiles> is pentaanion of itaconyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as acyl-CoA oxoanion .


The molecule <smiles>[H][C@]1(OC[C@@H](O[C@]2([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[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](OC(=O)\C=C\c3ccc(OC)cc3)[C@@H](C)O[C@H]2OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)C[C@H](O)[C@H](O[C@]6([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(O)=O)[C@]5([H])CC[C@@]4(C)[C@]2(CO)CC3)[C@H](O)[C@@H]1O[C@]1([H])OC[C@](O)(CO)[C@H]1O</smiles> <smiles>[H][C@]1(OC[C@@H](O[C@]2([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[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](OC(=O)\C=C\c3ccc(OC)cc3)[C@@H](C)O[C@H]2OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)C[C@H](O)[C@H](O[C@]6([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(O)=O)[C@]5([H])CC[C@@]4(C)[C@]2(CO)CC3)[C@H](O)[C@@H]1O[C@]1([H])OC[C@](O)(CO)[C@H]1O</smiles> is the E-isomer of senegasaponin a. It is also related to or classified as senegasaponin a  .


The molecule <smiles>NC(=O)C(CCCCNC(=O)c1ccc(o1)[N+]([O-])=O)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCc1c[nH]c2ccccc12</smiles> <smiles>NC(=O)C(CCCCNC(=O)c1ccc(o1)[N+]([O-])=O)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCc1c[nH]c2ccccc12</smiles> is A polyether that consists of a poly(ethylene glycol) chain with an indol-3-yl-butanamido group at one end and a multifunctionalised alkyl group, in turn containing nitrofuran and amido moieties, at the other.   It is also related to or classified as monocarboxylic acid amide  .  It is also related to or classified as polyether  . It is also related to or classified as furans , indoles , C-nitro compound .


The molecule <smiles>C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2OC(=O)[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a steroid lactone that is a derivative of ergostanoid, isolated from the culture extract of Aspergillus ochraceus. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is a steroid lactone and a 3beta-hydroxy steroid.


The molecule <smiles>CNC(=O)CC[C@H](N)C(O)=O</smiles> <smiles>CNC(=O)CC[C@H](N)C(O)=O</smiles> is an N(5)-alkylglutamine where the alkyl group is specified as methyl. It is also related to or classified as N-methyl-amino acid , N(5)-alkyl-L-glutamine .


The molecule <smiles>O=C/1OC(CCCCCCC)=N\C1=C/C2=CC=CC=C2</smiles> <smiles>O=C/1OC(CCCCCCC)=N\C1=C/C2=CC=CC=C2</smiles> is (Z)-heptylphenazolone. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>COc1cc2oc(=O)cc(COC(=O)C=C(C)C)c2cc1OC</smiles> <smiles>COc1cc2oc(=O)cc(COC(=O)C=C(C)C)c2cc1OC</smiles> is A member of the class of coumarins  that consists of coumarin substituted by a senecioyloxymethyl group at position 4 and methoxy groups at positions 6 and 7. Isolated from Crinum latifolium, it exhibits anti-angiogenic activity. It has the role of metabolite . It has the role of angiogenesis modulating agent . Its functional parent is 3-methylbut-2-enoic acid .   It is also related to or classified as enoate ester  . It is also related to or classified as coumarins , aromatic ether .


The molecule <smiles>NC(=O)C(CCCCNC(=O)c1ccc(o1)[N+]([O-])=O)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCc1c[nH]c2ccccc12</smiles> <smiles>NC(=O)C(CCCCNC(=O)c1ccc(o1)[N+]([O-])=O)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCc1c[nH]c2ccccc12</smiles> is A furan having a nitro group at position 5 and a carboxamido group in turn bearing a long-chain multifunctional N-alkyl group at position 2.   It is also related to or classified as monocarboxylic acid amide  .  It is also related to or classified as polyether  . It is also related to or classified as furans , indoles , C-nitro compound .


The molecule <smiles>C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC[C@H]2C=NC3=C(N2CO)C(=O)NC(=N3)N</smiles> is a 5,6-dihydrofolic acid that is (6S)-5,6-dihydrofolic acid substituted at position 5 by a hydroxymethyl group. It is a 5,6-dihydrofolic acid and a hemiaminal.


The molecule <smiles>O=C1C2=C(O)C3=C(C[C@@](O)(CC(=O)C)C[C@@H]3O)C=C2C(=O)C=4C1=C(O)C=CC4</smiles> <smiles>O=C1C2=C(O)C3=C(C[C@@](O)(CC(=O)C)C[C@@H]3O)C=C2C(=O)C=4C1=C(O)C=CC4</smiles> is Aranciamycin K. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)OC2=CC=C(C=C2)/C=C/[N+]#[C-])O)O)NC(=O)C</smiles> is an isocyanide that is the 4-acetamido-4,6-dideoxy-beta-L-galactopyranoside of p-[(E)-2-isocyanovinyl]phenol. Produced by the gram-negative insect pathogens, Xenorhabdus nematophila and Photorhabdus luminescens, it is a potent nanomolar-level inhibitor of phenoloxidase, a key component of the insect's innate immune system. It has a role as a bacterial metabolite and an EC 1.14.18.1 (tyrosinase) inhibitor. It is an isocyanide, a member of acetamides and an olefinic compound.


The molecule <smiles>C=1(C(C(C=2C=3C=CC=CC3NC2)=C(O)C(=O)C1C=4C5=C(NC4)C=C(C=C5)CC=C(C)C)=O)O</smiles> <smiles>C=1(C(C(C=2C=3C=CC=CC3NC2)=C(O)C(=O)C1C=4C5=C(NC4)C=C(C=C5)CC=C(C)C)=O)O</smiles> is A bisindole alkaloid that is quinone bearing hydroxy substituents at positions 2 and 5 and two indol-3-yl groups at positions 3 and 6, one of which is carrying a prenyl group at position 6. Isolated from the culture broth of Chrysosporium merdarium, it acts as an inhibitor of HIV-1 protease and EGF-R protein tyrosine kinase. It has the role of metabolite . It has the role of HIV protease inhibitor . It has the role of epidermal growth factor receptor antagonist . It is also related to or classified as dihydroxy-1,4-benzoquinones , bisindole alkaloid .


The molecule <smiles>NC(=O)C(CCCCNC(=O)c1ccc(o1)[N+]([O-])=O)NC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CCCc1c[nH]c2ccccc12</smiles> <smiles>NC(=O)C(CCCCNC(=O)c1ccc(o1)[N+]([O-])=O)NC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CCCc1c[nH]c2ccccc12</smiles> is A furan having a nitro group at position 5 and a carboxamido group in turn bearing a long-chain multifunctional N-alkyl group at position 2.   It is also related to or classified as monocarboxylic acid amide  .  It is also related to or classified as polyether  . It is also related to or classified as furans , indoles , C-nitro compound .


The molecule <smiles>C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)NC(=O)C</smiles> is a dTDP-4-acetamido-4,6-dideoxy-D-galactose(2-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate base of a dTDP-4-acetamido-4,6-dideoxy-alpha-D-galactose.


The molecule <smiles>C1CCC(CC1)NC(=O)N2[C@H]([C@H]([C@H]2C#N)C3=CC=CC=C3C4=CCCCC4)CO</smiles> <smiles>C1CCC(CC1)NC(=O)N2[C@H]([C@H]([C@H]2C#N)C3=CC=CC=C3C4=CCCCC4)CO</smiles> is (2S,3S,4R)-2-cyano-3-[2-(1-cyclohexenyl)phenyl]-N-cyclohexyl-4-(hydroxymethyl)-1-azetidinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(C)=CCc1ccc2[nH]cc(C3=C(O)C(=O)C(=C(O)C3=O)c3c[nH]c4ccccc34)c2c1</smiles> <smiles>CC(C)=CCc1ccc2[nH]cc(C3=C(O)C(=O)C(=C(O)C3=O)c3c[nH]c4ccccc34)c2c1</smiles> is A bisindole alkaloid that is quinone bearing hydroxy substituents at positions 2 and 5 and two indol-3-yl groups at positions 3 and 6, one of which is carrying a prenyl group at position 5. Isolated from the culture broth of  Chrysosporium merdarium, it acts as an inhibitor of HIV-1 protease and EGF-R protein tyrosine kinase. It has the role of metabolite . It has the role of HIV protease inhibitor . It has the role of epidermal growth factor receptor antagonist .   It is also related to or classified as enol  . It is also related to or classified as dihydroxy-1,4-benzoquinones , bisindole alkaloid .


The molecule <smiles>NC(=O)C(CCCCNC(=O)c1ccc(o1)[N+]([O-])=O)NC(=O)CCOCCOCCOCCOCCOCCNC(=O)CCCc1c[nH]c2ccccc12</smiles> <smiles>NC(=O)C(CCCCNC(=O)c1ccc(o1)[N+]([O-])=O)NC(=O)CCOCCOCCOCCOCCOCCNC(=O)CCCc1c[nH]c2ccccc12</smiles> is A furan having a nitro group at position 5 and a carboxamido group in turn bearing a long-chain multifunctional N-alkyl group at position 2.   It is also related to or classified as monocarboxylic acid amide  .  It is also related to or classified as polyether  . It is also related to or classified as furans , indoles , C-nitro compound .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)CO)O)O[C@H]2[C@@H]([C@H](C=C(O2)C(=O)[O-])O)O</smiles> is a monocarboxylic acid anion that is the conjugate base of 3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-D-galactosamine; major species at pH 7.3. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a N-acetyl-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-D-galactosamine.


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)C(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)C(C)C</smiles> is an oxysterol that is cholesterol which is substituted by a hydroxy group at position 24. Its functional parent is cholesterol . It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  . It is also related to or classified as 24-hydroxy steroid , oxysterol .


The molecule <smiles>C1C[N+]2(C/C(=C/CO)/[C@@H]3C[C@H]2[C@@]14[C@@H]5C3=CCC(=O)N5C6=CC=CC=C46)[O-]</smiles> is a monoterpenoid indole alkaloid with formula C21H22N2O3, originally isolated from the seeds of Strychnos nux-vomica. It has a role as a plant metabolite. It is a delta-lactam, a monoterpenoid indole alkaloid, an olefinic compound, an organic heterohexacyclic compound, a primary alcohol and a tertiary amine oxide.


The molecule <smiles>CC(C)=CCOc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1</smiles> <smiles>CC(C)=CCOc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1</smiles> is A dihydroxyflavanone that is 5,7-dihydroxyflavanone substituted by a prenyloxy group at position 4' (the 2S stereoisomer). Isolated from Selinum vaginatum and Monotes engleri, it exhibits antifungal activity. It has the role of antifungal agent . It has the role of plant metabolite . Its functional parent is (S)-naringenin . It is also related to or classified as (2S)-flavan-4-one  . It is also related to or classified as aromatic ether , dihydroxyflavanone .


The molecule <smiles>NC(=N)NCCCC(NC(=O)COCCOCCNC(=O)CCCc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)NCCNc1cccc2c(cccc12)S(O)(=O)=O</smiles> <smiles>NC(=N)NCCCC(NC(=O)COCCOCCNC(=O)CCCc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)NCCNc1cccc2c(cccc12)S(O)(=O)=O</smiles> is A dipeptide derivative that consists of arginylaspartamide having a 2-[(5-sulfo-1-naphthyl)amino]ethyl group attached to the amide nitrogen at the carboxy terminus and a [2-(2-{[4-(indol-3-yl)butanoyl]amino}ethoxy)ethoxy]acetyl group attached to the amino terminus.   It is also related to or classified as dipeptide  . It is also related to or classified as indoles , arenesulfonic acid .


The molecule <smiles>CCCCCCC(=O)CCCCCC/C=C/C[C@H]([C@@H]([C@@](CO)(C(=O)O)N)O)O</smiles> is an amino acid-based antibiotic derived from certain thermophilic fungi; acts as a potent inhibitor of serine palmitoyltransferase, the first step in sphingosine biosynthesis. Myriocin also possesses immunosuppressant activity. It has a role as an antimicrobial agent, an antifungal agent, an immunosuppressive agent, an EC 2.3.1.50 (serine C-palmitoyltransferase) inhibitor, an apoptosis inducer, an antineoplastic agent and a fungal metabolite. It is a sphingoid, an alpha-amino fatty acid and a non-proteinogenic alpha-amino acid.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCCC(C)CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C</smiles> is an acyldolichol obtained by formal condensation of the hydroxy group of dolichol with the carboxy group of palmitic (hexadecanoic) acid. It has a role as a mammalian metabolite. It is an acyldolichol and a hexadecanoate ester.


The molecule <smiles>[H][C@]12CC[C@@](C)(CC1=CC[C@@H](C(C)=C)[C@]2(C)CCC(O)=O)C=C</smiles> <smiles>[H][C@]12CC[C@@](C)(CC1=CC[C@@H](C(C)=C)[C@]2(C)CCC(O)=O)C=C</smiles> is A diterpenoid of the class of secoisopimarane isolated from Salvia cinnabarina and has been shown to exhibit antispasmodic, hypotensive and antibacterial activities. It has the role of metabolite . It has the role of antibacterial agent . It has the role of antispasmodic drug . It is also related to or classified as diterpenoid  . It is also related to or classified as monocarboxylic acid , carbobicyclic compound .


The molecule <smiles>OC(=O)c1ncnc2[nH]cnc12</smiles> <smiles>OC(=O)c1ncnc2[nH]cnc12</smiles> is A purinemonocarboxylic acid that consists of purine having the carboxy group located at position 6. It is also related to or classified as purinemonocarboxylic acid .


The molecule <smiles>CC(=C[C@@H]1[C@H](C1(C)C)C(=O)[O-])C</smiles> is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (+)-trans-chrysanthemic acid. The major species at pH 7.3. It is a conjugate base of a (+)-trans-chrysanthemic acid.


The molecule <smiles>CC/C=C\\CC(/C=C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)[O-])OO</smiles> is a docosanoid anion that is the conjugate base of 17-HPDoPE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a hydroperoxy fatty acid anion and a long-chain fatty acid anion. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate. It is a conjugate base of a (7Z,10Z,13Z,15E,19Z)-17-hydroperoxydocosapentaenoic acid.


The molecule <smiles>CCCCCCCCCC\C=C(/[C@H](O)C(C)=O)C(=O)OC</smiles> <smiles>CCCCCCCCCC\C=C(/[C@H](O)C(C)=O)C(=O)OC</smiles> is an enoate ester obtained by the formal condensation (2E)-2-[(1S)-1-hydroxy-2-oxopropyl]tridec-2-enoic acid with methanol. Isolated from Lindera aggregata, it exhibits apoptotic activity against human hepatoma hep G2 cells. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as enoate ester  . It is also related to or classified as ketone  . It is also related to or classified as secondary alcohol  .


The molecule <smiles>COC(=O)c1ncnc2[nH]cnc12</smiles> <smiles>COC(=O)c1ncnc2[nH]cnc12</smiles> is A methyl ester that is purine bearing a methoxycarbonyl substituent at position 6. It is also related to or classified as methyl ester  . It is also related to or classified as purines .


The molecule <smiles>C[C@@H]1CCN(C[C@@H]1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC#N.C(C(=O)O)C(CC(=O)O)(C(=O)O)O</smiles> is a citrate salt obtained by combining equimolar amounts of tofacitinib and citric acid. Used to treat moderately to severely active Rheumatoid Arthritis. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor and an antirheumatic drug. It contains a tofacitinib.


The molecule <smiles>C1=CC(=CN=C1)C(=O)NCCO[N+](=O)[O-]</smiles> is a pyrimidinecarboxamide that is nicotinamide in which one of the hydrogens attached to the carboxamide nitrogen is replaced by a 2-(nitrooxy)ethyl group. It has both nitrate-like and ATP-sensitive potassium channel activator properties, and is used for the prevention and treatment of angina pectoris. It has a role as a vasodilator agent and a potassium channel opener. It is a pyridinecarboxamide and a nitrate ester. It derives from a nicotinamide.


The molecule <smiles>[H][C@@]12[C@@H](C)CCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)N(C)C2=O</smiles> <smiles>[H][C@@]12[C@@H](C)CCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)N(C)C2=O</smiles> is A homodetic cyclic peptide which is a heptapeptide isolated from a marine fungus Scytalidium sp. It exhibits significant cytotoxicity against human colon carcinoma tumour cell line HCT-116. It has the role of metabolite . It has the role of antineoplastic agent .  It is also related to or classified as macrocycle  . It is also related to or classified as homodetic cyclic peptide .


The molecule <smiles>Cn1cnc2cncnc12</smiles> <smiles>Cn1cnc2cncnc12</smiles> is purine bearing a methyl substituent at position 6. It is also related to or classified as purines .


The molecule <smiles>CC(CCCC(C)CCCC(C)CO)CCCC(C)CC(=O)O</smiles> is a hydroxy fatty acid obtained by hydroxylation of one of the two terminal methyl groups of phytanic acid. It has a role as a mammalian metabolite. It is a branched-chain saturated fatty acid, a long-chain fatty acid, a methyl-branched fatty acid and a hydroxy fatty acid. It derives from a phytanic acid. It is a conjugate acid of an omega-hydroxyphytanate. It derives from a hydride of a phytane.


The molecule <smiles>[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)N(C)C2=O</smiles> <smiles>[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)N(C)C2=O</smiles> is A homodetic cyclic peptide which is a heptapeptide isolated from a marine fungus Scytalidium sp. It exhibits significant cytotoxicity against human colon carcinoma tumour cell line HCT-116. It has the role of metabolite . It has the role of antineoplastic agent .  It is also related to or classified as macrocycle  . It is also related to or classified as homodetic cyclic peptide .


The molecule <smiles>NC(=O)c1ncnc2[nH]cnc12</smiles> <smiles>NC(=O)c1ncnc2[nH]cnc12</smiles> is an  aromatic amide that is purine bearing a carboxamido substituent at position 6.  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as purines , aromatic amide .


The molecule <smiles>CCS(=O)(=O)NC1=CC(=C(C=C1C(=S)N)F)N2C(=O)N(C(=N2)C(F)(F)F)C</smiles> is a thiocarboxamide that is benzenecarbothioamide substituted by a fluoro, 4-methyl-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl, and (ethanesulfonyl)nitrilo groups at positions 3,4 and 6, respectively. It is a herbicide used for the post-emergent control of broad-leaved weeds in corn, cereals, and sugar cane. It has a role as a herbicide, an agrochemical and an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is a sulfonamide, a member of triazoles, a thiocarboxamide and a member of monofluorobenzenes.


The molecule <smiles>Clc1ccc(cc1Cl)-c1cc(Cl)c(Cl)c(Cl)c1</smiles> <smiles>Clc1ccc(cc1Cl)-c1cc(Cl)c(Cl)c(Cl)c1</smiles> is A pentachlorobiphenyl in which the chlorines are located at the 3, 4, 5, 3', and 4' positions. It is also related to or classified as trichlorobenzene  . It is also related to or classified as pentachlorobiphenyl .


The molecule <smiles>COC(=O)c1c(O)cc2C(=O)c3ccc(c(O)c3C(=O)c2c1C)C1(O)c2cccc(O)c2C(=O)c2c(C)c(C(=O)OC)c(O)cc12</smiles> <smiles>COC(=O)c1c(O)cc2C(=O)c3ccc(c(O)c3C(=O)c2c1C)C1(O)c2cccc(O)c2C(=O)c2c(C)c(C(=O)OC)c(O)cc12</smiles> is A member of the class of hydroxyanthraquinones isolated from the bark of Scutia myrtina. It has been shown to exhibit antiproliferative and antimalarial activities. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of antimalarial . It is also related to or classified as methyl ester  .  It is also related to or classified as dihydroxyanthraquinone  . It is also related to or classified as ring assembly .


The molecule <smiles>OC(=O)CNC(=O)c1ncnc2[nH]cnc12</smiles> <smiles>OC(=O)CNC(=O)c1ncnc2[nH]cnc12</smiles> is A purine derivative that consists of glycine having a purin-6-oyl group attached to the amino function via an amide bond. Its functional parent is glycine . It is also related to or classified as N-acylglycine  .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as purines .


The molecule <smiles>CC1=CC(=C(C=C1)C)N</smiles> is a primary arylamine that is aniline in which the hydrogens at the 2- and 5-positions are replaced by methyl groups. It is used in the manufacture of dyes and other chemicals. It is a dimethylaniline and a primary arylamine.


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-[(6S,7R,8R)-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>COC(=O)c1c(O)cc2C(=O)c3ccc(c(O)c3C(=O)c2c1C)C1(OC(=O)C(C)C)c2cccc(O)c2C(=O)c2c(C)c(C(=O)OC)c(O)cc12</smiles> <smiles>COC(=O)c1c(O)cc2C(=O)c3ccc(c(O)c3C(=O)c2c1C)C1(OC(=O)C(C)C)c2cccc(O)c2C(=O)c2c(C)c(C(=O)OC)c(O)cc12</smiles> is A member of the class of hydroxyanthraquinones isolated from the bark of Scutia myrtina. It has been shown to exhibit antiproliferative and antimalarial activities. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of antimalarial . It is also related to or classified as methyl ester  .  It is also related to or classified as dihydroxyanthraquinone  . It is also related to or classified as ring assembly .


The molecule <smiles>OC(=O)CCCCCNC(=O)c1ncnc2[nH]cnc12</smiles> <smiles>OC(=O)CCCCCNC(=O)c1ncnc2[nH]cnc12</smiles> is A purine derivative that consists of 6-aminohexanoic acid having a purin-6-oyl group attached to the amino function via an amide bond. Its functional parent is 6-aminohexanoic acid .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as purines .


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCC)O</smiles> is a D-galactosyl-N-acylsphingosine in which the glycosidic bond has beta-configuration and the ceramide N-acyl group is specified as octanoyl. It is a N-acyl-beta-D-galactosylsphingosine and a C8 beta-D-glycosyl N-acylsphingosine.


The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=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/CCCCCCCC(=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 octadecadienoyl-CoA(4-) resulting from the deprotonation of phosphate and diphosphate functions of linoleoyl-CoA. It is also related to or classified as octadecadienoyl-CoA(4-)  .


The molecule <smiles>CCC(C)C(=O)OC1(c2ccc3C(=O)c4cc(O)c(C(=O)OC)c(C)c4C(=O)c3c2O)c2cccc(O)c2C(=O)c2c(C)c(C(=O)OC)c(O)cc12</smiles> <smiles>CCC(C)C(=O)OC1(c2ccc3C(=O)c4cc(O)c(C(=O)OC)c(C)c4C(=O)c3c2O)c2cccc(O)c2C(=O)c2c(C)c(C(=O)OC)c(O)cc12</smiles> is A member of the class of hydroxyanthraquinones isolated from the bark of Scutia myrtina. It has been shown to exhibit antiproliferative and antimalarial activities. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of antimalarial . It is also related to or classified as methyl ester  .  It is also related to or classified as dihydroxyanthraquinone  . It is also related to or classified as ring assembly .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)NCCCC[C@H](C(=O)O)NC(=O)CC[C@H](C(=O)N)NC(=O)[C@H](C)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)O)NC(=O)C</smiles> is a glycopeptidolipid consisting of L-lysine, to the N-2 of which is attached an N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetylmuramoyl moiety connected to the amino terminus of the dipeptide L-alanyl-D-isoglutamine, and to the N-6 of which is attached a stearoyl group. It has a role as an epitope. It is a N-acetyl-beta-D-glycosaminyl glycopeptide, a glycopeptidolipid and a glucosamine oligosaccharide.


The molecule <smiles>C[C@H](NCCC[C@H](N)C(O)=O)C(O)=O</smiles> <smiles>C[C@H](NCCC[C@H](N)C(O)=O)C(O)=O</smiles> is the N(5)-[(S)-1-carboxyethyl] derivative of L-ornithine. It is also related to or classified as L-ornithine derivative , non-proteinogenic alpha-amino acid .


The molecule <smiles>O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c(NC(CC(O)=O)C(O)=O)ncnc12</smiles> <smiles>O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c(NC(CC(O)=O)C(O)=O)ncnc12</smiles> is the N(6)-(1,2-dicarboxyethyl) derivative of adenosine 5'-monophosphate. It has the role of fundamental metabolite . Its functional parent is succinic acid . Its functional parent is adenosine 5'-monophosphate . It is a conjugate acid of N(6)-(1,2-dicarboxylatoethyl)-AMP(4-) . It is also related to or classified as purine ribonucleoside 5'-monophosphate .


The molecule <smiles>[H][C@]12CCC=C(C)[C@]1(C)[C@@H](OC(=O)c1cccnc1)[C@H](OC(=O)C(OC(C)=O)C(C)C)[C@](C)(O)[C@]2(C)\C=C\C1=CC(=O)OC1</smiles> <smiles>[H][C@]12CCC=C(C)[C@]1(C)[C@@H](OC(=O)c1cccnc1)[C@H](OC(=O)C(OC(C)=O)C(C)C)[C@](C)(O)[C@]2(C)\C=C\C1=CC(=O)OC1</smiles> is Scutebarbatine L(rel). It has the role of metabolite . It is also related to or classified as diterpene lactone .


The molecule <smiles>C[C@H]\\1C/C=C/[C@H]2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2(C(=O)/C=C/C(=O)[C@@H](/C(=C1)/C)O)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)O</smiles> is a cytochalasan alkaloid found in Chaetomium globosum and Chaetomium brasiliense. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles, a macrocycle and a secondary alpha-hydroxy ketone.


The molecule <smiles>CCCCCC(=O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC([O-])=O</smiles> <smiles>CCCCCC(=O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC([O-])=O</smiles> is conjugate base of 15-dehydro-prostaglandin E1. It has the role of human metabolite . It is also related to or classified as prostaglandin carboxylic acid anion .


The molecule <smiles>[H][C@]12CCC=C(C)[C@]1(C)[C@@H](OC(=O)c1cccnc1)[C@H](OC(C)=O)[C@](C)(O)[C@]2(C)\C=C\C1=CC(=O)OC1</smiles> <smiles>[H][C@]12CCC=C(C)[C@]1(C)[C@@H](OC(=O)c1cccnc1)[C@H](OC(C)=O)[C@](C)(O)[C@]2(C)\C=C\C1=CC(=O)OC1</smiles> is Scutebarbatine K(rel). It has the role of metabolite . It is also related to or classified as diterpene lactone .


The molecule <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CNC(C)=O)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CNC(C)=O)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC</smiles> is A glycophytoceramide that consists of phytosphingosine having a 6-acetamido-6-deoxy-alpha-D-galactosyl attached at the O-1 position via a glycosidic linkage and a (Z)-tetracos-15-enoyl group attached to the nitrogen. It has the role of ceramide allergen . Its functional parent is alpha-D-galactose . It is also related to or classified as glycophytoceramide .


The molecule <smiles>C[C@H]1[C@@H]2CC(=O)C3=C([C@]2(CCC1=O)C)C(=O)C[C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=C)C(C)C(=O)O)C</smiles> is a steroid acid that is ergosta-8,24(28)-dien-26-oic acid substituted by a methyl group at position 4 and oxo groups at positions 3, 7 and 11 (the 4alpha,5alpha stereoisomer). Isolated from Antrodia cinnamomea and Antrodia camphorata, it exhibits cytotoxic and anti-inflammatory activity. It has a role as an antineoplastic agent, an anti-inflammatory agent and a plant metabolite. It is a 3-oxo steroid, a 7-oxo steroid, an 11-oxo steroid, a steroid acid, a monocarboxylic acid and an ergostanoid.


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F</smiles> is 1-[[(3S,9R,10S)-16-[[(cyclohexylamino)-oxomethyl]amino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .