mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H]([C@@H]1OC(=O)C(C)=C(C)[C@@H]1O)[C@@]12O[C@@H]1C[C@H]1[C@@H]3C[C@H]4O[C@]44[C@@H](O)C=CC(=O)[C@]4(C)[C@H]3CC[C@]21C</smiles> is A withanolide that is the 23-hydroxy derivative of tubocapsanolide A. Isolated from Tubocapsicum anomalum, it exhibits cytotoxic activity. It has the role of antineoplastic agent. Its functional parent is tubocapsanolide A.  It is also related to or classified as delta-lactone . It is also related to or classified as secondary alcohol .   It is also related to or classified as enone . It is also related to or classified as epoxy steroid, 23-hydroxy steroid, ergostanoid, 4-hydroxy steroid, withanolide.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C3=CC(=C(N3)C(=O)O)C4=C(NC5=CC=CC=C54)O</smiles> is a pyrrolecarboxylic acid that is pyrrole-2-carboxylic acid which is substituted at position 3 by a 3-hydroxyindol-3-yl group at at position 5 by an indol-3-yl group. It has a role as a bacterial metabolite. It is a member of hydroxyindoles, a monocarboxylic acid and a pyrrolecarboxylic acid. It is a conjugate acid of a deoxyviolaceinate.
The molecule <smiles>O(P(OP(O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)CO)(O)=O)(O)=O)C/C=C(/C)\CC/C=C(/C)\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C</smiles> is A beta-D-glucosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate in which the anomeric centre connected to the diphosphate group has alpha-configuration. It is a conjugate acid of beta-D-glucosyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate(2-). It is also related to or classified as beta-D-glucosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate .
The molecule <smiles>CC1=C(C)C(=O)O[C@H](C1)[C@](C)(O)[C@@]12O[C@@H]1C[C@H]1[C@@H]3C[C@H]4O[C@]44[C@@H](O)C=CC(=O)[C@]4(C)[C@H]3CC[C@]21C</smiles> is A withanolide that is the 20-hydroxy derivative of tubocapsanolide A. Isolated from Tubocapsicum anomalum, it exhibits cytotoxic activity. It has the role of antineoplastic agent. Its functional parent is tubocapsanolide A.  It is also related to or classified as delta-lactone . It is also related to or classified as tertiary alcohol . It is also related to or classified as secondary alcohol .   It is also related to or classified as enone . It is also related to or classified as epoxy steroid, 20-hydroxy steroid, ergostanoid, 4-hydroxy steroid, withanolide.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C[NH3+])O)O)[NH3+])O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)C[NH3+])O)O)[NH3+])O)O)[NH3+]</smiles> is an organic cation obtained by protonation of the six amino groups of framycetin; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a framycetin.
The molecule <smiles>[H][C@@]1(CC(C)=C(C)C(=O)O1)[C@@H](C)[C@@]12O[C@]1([H])C[C@@]1([H])[C@]3([H])C[C@@]4([H])O[C@]44[C@@H](O)C=CC(=O)[C@]4(C)[C@@]3([H])CC[C@]21C</smiles> is A  withanolide that is 5beta,6beta:16alpha,17alpha-diepoxywitha-2,24-dienolide substituted by a hydroxy group at position 4 and an oxo group at position 1. Isolated from Tubocapsicum anomalum, it exhibits cytotoxic activity. It has the role of antineoplastic agent. It has the role of NF-kappaB inhibitor.  It is also related to or classified as delta-lactone . It is also related to or classified as secondary alcohol .  It is also related to or classified as enone . It is also related to or classified as epoxy steroid, ergostanoid, 4-hydroxy steroid, withanolide.
The molecule <smiles>CCCCCCCC/C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (5E)-tetradecenoic acid. It has a role as a rat metabolite. It is an 11,12-saturated fatty acyl-CoA, a long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (5E)-tetradecenoyl-CoA(4-).
The molecule <smiles>[NH3+][C@@H](CC(Cl)=C)C([O-])=O</smiles> is an L-alpha-amino acid zwitterion obtained from L-2-amino-4-chloropent-4-enoic acid by transfer of a proton from the carboxy group to the amino group. It is the major species at pH 7.3. It is also related to or classified as L-alpha-amino acid zwitterion .
The molecule <smiles>[NH3+]CCCCC([O-])=O</smiles> is zwitterionic form of 5-aminopentanoic acid having an anionic carboxy group and a protonated amino group. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>NC(=[NH2+])NCCC[C@@H]([NH3+])C([O-])=O</smiles> is the D-enantiomer of argininium(1+). It has the role of human metabolite. It is a conjugate acid of D-arginine. It is also related to or classified as argininium(1+) .
The molecule <smiles>CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(O)=O)C(=O)NCCCc1c[nH]c(N)n1</smiles> is A member of the class of  guanidines isolated from the culture mycelium of the fungal strain Aphanoascus fulvescens and has been shown to exhibit inhibitory activity against  cathepsin B and L. It has the role of cathepsin B inhibitor. It has the role of cathepsin L (EC 3.4.22.15) inhibitor. It has the role of fungal metabolite.    It is also related to or classified as epoxide . It is also related to or classified as guanidines, imidazoles, monocarboxylic acid, dicarboxylic acid monoamide.
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)O)CO)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)NC(=O)C)O)CO)O)O)NC(=O)C)O)O)O</smiles> is an oligosaccharide derivative that is an undecasaccharide in which two tetrasaccharide branches, each formed from alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannose, are linked (1->3) and (1->6) to the mannose residue of a trisaccharide chain consisting of mannose and two N-acetylglucosamine residues all linked beta(1->4) with a beta-configuration of the anomeric carbon of the N-acetylglucosamine residue at the reducing end. It has a role as an epitope. It is a glucosamine oligosaccharide and an amino oligosaccharide.
The molecule <smiles>O=C1C=C(OC)[C@H]([C@@H]1C)CO</smiles> is 4-(Hydroxymethyl)-3-methoxy-5-methylcyclopent-2-enone. It is also related to or classified as enol ether . It is also related to or classified as enone .
The molecule <smiles>CCC(C)[C@H](NC(=O)[C@H]1O[C@@H]1C(O)=O)C(=O)NCCCc1c[nH]c(N)n1</smiles> is A member of the class of guanidines isolated from the culture mycelium of the fungal strain Aphanoascus fulvescens and has been shown to exhibit inhibitory activity against cathepsin B and L. It has the role of cathepsin B inhibitor. It has the role of cathepsin L (EC 3.4.22.15) inhibitor. It has the role of fungal metabolite.    It is also related to or classified as epoxide . It is also related to or classified as guanidines, imidazoles, monocarboxylic acid, dicarboxylic acid monoamide.
The molecule <smiles>C1=CC(=C(C=C1Cl)Cl)OCCCC(=O)O</smiles> is a monocarboxylic acid that is butyric acid in which one of the hydrogens at position 4 is replaced by a 2,4-dichlorophenoxy group. A selective post-emergence herbicide. It has a role as an agrochemical, a synthetic auxin and a phenoxy herbicide. It is an organochlorine compound, a monocarboxylic acid and an aromatic ether. It is a conjugate acid of a 4-(2,4-dichlorophenoxy)butanoate.
The molecule <smiles>O(P(OP(O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@@H]2NC(=O)C)O)O)CO)CO)(O)=O)(O)=O)C/C=C(/C)\CC/C=C(/C)\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C</smiles> is an N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate in which the anomeric centre connected to the diphosphate group has alpha-configuration. It is a conjugate acid of N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate(2-). It is also related to or classified as N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate .
The molecule <smiles>O.O.O.O.[O-][Mo](=O)(=O)[O-].[Na+].[Na+]</smiles> is a hydrate that is the tetrahydrate form of sodium molybdate. It has a role as a poison. It is a hydrate, an inorganic sodium salt and a molybdate. It contains a sodium molybdate (anhydrous).
The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)[C@H](O)[C@@H](O)[C@@H](O)[C@@]2(C)CO</smiles> is A pentacyclic triterpenoid that is urs-12-ene substituted by hydroxy groups at positions 1, 2, 3 and 23 and a carboxy group at position 28 (the 1beta,2alpha,3alpha stereoisomer). Isolated from  Weigela subsessilis, it exhibits anticomplement activity against complement induced hemolysis. It has the role of metabolite. It is also related to or classified as monocarboxylic acid, pentacyclic triterpenoid, tetrol.
The molecule <smiles>CC(C1=CNC2=CC=CC=C21)C(=O)C(=O)O</smiles> is a 2-oxo monocarboxylic acid that is 2-oxobutyric acid which is substituted at position 3 by an indol-3-yl group. It is an indol-3-yl carboxylic acid and a 2-oxo monocarboxylic acid. It derives from a butyric acid.
The molecule <smiles>COc1cc2CC(C)C(C)Cc3cc(O)c(OC)c(OC)c3-c2c(O)c1OC</smiles> is Rubrisandrin A(2:1 Inseparable mixture of regeoisomers). It has the role of metabolite. It is also related to or classified as tannin.
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OCCNC(=O)OCC2=CC=CC=C2)OC)OC(=O)C3=CC=CC=C3)N=[N+]=[N-]</smiles> is a multi-functionalised hexoside consisiting of 2-(N-benzyloxycarbonylamino)ethyl-4,6-dideoxy-alpha-D-glucoside having methyl, benzoyl and azido groups at positions 2, 3 and 4 respectively. It is a hexoside, an azide and a monosaccharide derivative. It derives from a D-galactopyranose.
The molecule <smiles>CC(C)(O)C(O)COc1c2ccoc2nc2cc3OCOc3cc12</smiles> is Maculosine. It is also related to or classified as organic heterotricyclic compound, organonitrogen heterocyclic compound, oxacycle.
The molecule <smiles>CC(C)C(=O)NC1=CC=C(C=C1)N(CC2=CSC=C2)C(=O)CN3C4=CC=CC=C4N=N3</smiles> is a member of the class of benzotriazoles that is 1H-benzotriazole which is substituted by a 2-{[4-(2-methylpropanamido)phenyl][(thiophen-3-yl)methyl]amino}-2-oxoethyl group at position 1. It is a 3C-like protease inhibitor of SARS-CoV and bat coronavirus HKU4. It has a role as an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor and an anticoronaviral agent. It is a member of benzotriazoles, a member of thiophenes, a secondary carboxamide, a tertiary carboxamide and a dicarboxylic acid diamide.
The molecule <smiles>C1(=CC=C2C(=C1C(=O)O)N=CC(=C2)Cl)Cl</smiles> is A quinolinemonocarboxylic acid that is quinoline-8-carboxylic acid in which the hydrogens at positions 3 and 7 have been replaced by chlorines. It is used (particularly as its dimethylamine salt, known as quinclorac-dimethylammonium) as a (rather persistent) herbicide for the post-emergence control of weeds in rice, grass and turf. It is not approved for use within the European Union. It has the role of herbicide. It has the role of synthetic auxin. It has the role of agrochemical. It is a conjugate acid of quinclorac(1-).   It is also related to or classified as organochlorine compound . It is also related to or classified as monocarboxylic acid, quinolinemonocarboxylic acid.
The molecule <smiles>CC(C)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> is dianion of N(6)-(dimethylallyl)adenosine 5'-phosphate arising from deprotonation of both OH groups of the phosphate. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>[H][C@@]12Cc3c4C=C[C@@]5([H])C(C)(C)O[C@]6([H])CC(=O)O[C@]56Cc4ccc3[C@]1([H])[C@H](C)[C@]([H])(O2)[C@@]1([H])OC(=O)C(C)=C1</smiles> is A terpene lactone that is a bisnortriterpenoid possessing an aromatic ring. It is isolated from the leaves and stems of  Schisandra rubriflora and has been shown to exhibit anti-HIV-1 activity. It has the role of metabolite. It has the role of anti-HIV-1 agent.  It is also related to or classified as gamma-lactone . It is also related to or classified as cyclic ether, terpene lactone, hexacyclic triterpenoid.
The molecule <smiles>C([C@@H]([C@@H](C(=O)[O-])O)O)C(=O)C(=O)[O-]</smiles> is dicarboxylate anion of 2-dehydro-3-deoxy-D-glucaric acid; major species at pH 7.3. It is a conjugate base of a 2-dehydro-3-deoxy-D-glucaric acid.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H](OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C(O)=O</smiles> is A UDP-amino sugar having N-acetyl-2-amino-2-deoxy-D-glucuronic acid as the sugar component. Its functional parent is D-glucuronic acid. It is a conjugate acid of UDP-N-acetyl-2-amino-2-deoxy-D-glucuronate. It is a conjugate acid of UDP-2-acetamido-2-deoxy-D-glucuronate(3-). It is also related to or classified as UDP-amino sugar.
The molecule <smiles>COc1c(O)cc2oc3cc(O)cc(O)c3c(=O)c2c1C\C=C(/C)CCC=C(C)C</smiles> is A member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 3, 6 and 8, a geranyl group at position 1 and a methoxy group at position 2. Isolated from  Mesua and Garcinia dioica, it exhibits antibacterial and cytotoxic activities. It has the role of metabolite. It has the role of antibacterial agent. It has the role of antineoplastic agent. It is also related to or classified as polyphenol, aromatic ether, xanthones.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OCC(NC1=CC=CC=C1)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a carboxylic ester that is a modified acyl glycerol with oleyl and linoleyl entities at C-1 and C-2, respectively, and an aniline moiety at C-3. It derives from a PAP, an oleic acid and a linoleic acid.
The molecule <smiles>C[Se]C[C@H]([NH3+])C(O)=O</smiles> is an L-alpha-amino acid cation having methylselanylmethyl as the side-chain. It is a conjugate acid of Se-methyl-L-selenocysteine. It is also related to or classified as Se-methylselenocysteinium .
The molecule <smiles>[H][C@]1(O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])C=C[C@]24OC[C@@]5(CC[C@@H](C)[C@H](C)[C@@]25[H])[C@H](O)C[C@@]34C)C1(C)C</smiles> is A triterpenoid saponin that consists of urs-11-ene substituted by an epoxy group across positions 13 and 28, a hydroxy group at position 16 and a alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-beta-D-fucopyranosyloxy residue at position 3 (the 3beta,16alpha stereoisomer). Isolated from the fruits of Bupleurum rotundifolium, it exhibits antiproliferative activity against cancer cells. It has the role of antineoplastic agent. It has the role of plant metabolite. It is also related to or classified as bridged compound, cyclic ether, triterpenoid saponin, trisaccharide derivative, hexacyclic triterpenoid.
The molecule <smiles>CC1=C(NN=C1)C.OP(=O)(O)O</smiles> is a phosphate salt obtained by reacting 3,4-dimethyl-1H-pyrazole with one equivalent of phosphoric acid. It is a nitrification inhibitor and when used on crops, it prevents nitrogen loss from soil, increases nitrogen use efficiency, and boosts crop yields. It has a role as a nitrification inhibitor. It contains a 3,4-dimethyl-1H-pyrazole.
The molecule <smiles>[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])C=C[C@]24OC[C@@]5(CC[C@@H](C)[C@H](C)[C@@]25[H])[C@H](O)C[C@@]34C)C1(C)C</smiles> is A triterpenoid saponin that consists of urs-11-ene substituted by an epoxy group across positions 13 and 28, a hydroxy group at position 16 and a beta-yl beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-beta-D-fucopyranosyloxy residue at position 3 (the 3beta,16alpha stereoisomer). Isolated from the fruits of Bupleurum rotundifolium, it exhibits antiproliferative activity against cancer cells. It has the role of antineoplastic agent. It has the role of plant metabolite. It is also related to or classified as bridged compound, cyclic ether, triterpenoid saponin, trisaccharide derivative, hexacyclic triterpenoid.
The molecule <smiles>COC(=O)C1=C(C=CC(=C1)Cl)Cl</smiles> is a methyl ester resulting from the formal condensation of the carboxy group of 2,5-dichlorobenzoic acid with methanol. It as used as a plant growth regulator and fungicide for grafting of grapevines. It has a role as a plant growth regulator and an antifungal agrochemical. It is a methyl ester and a dichlorobenzene. It derives from a 2,5-dichlorobenzoic acid.
The molecule <smiles>NCCCCC([O-])=O</smiles> is an amino fatty acid anion that is the  conjugate base of 5-aminopentanoic acid. It is also related to or classified as amino fatty acid anion.
The molecule <smiles>O=CC(O)C(O)C(OC1OC(C(OC2OC(C(OC3OC(C(NC4C(O)C(O)C(O)C(C4O)CO)C(C3O)O)C)C(C2O)O)CO)C(C1O)O)CO)C(O)CO</smiles> is Oligostatin C. It is also related to or classified as glycoside . It is also related to or classified as amino cyclitol.
The molecule <smiles>C([C@H]([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)O)OP(=O)(O)O</smiles> is a ketohexose bisphosphate that is D-fructose substituted by phosphate groups at positions 1 and 6. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a D-fructose.
The molecule <smiles>[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])C=C[C@]24OC[C@@]5(CC[C@@H](C)[C@H](C)[C@@]25[H])[C@H](O)C[C@@]34C)[C@]1(C)CO</smiles> is A triterpenoid saponin that consists of urs-11-ene substituted by an epoxy group across positions 13 and 28, a hydroxy groups at position 16 and 23 and a beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-beta-D-fucopyranosyloxy group at position 3 (the 3beta,16alpha stereoisomer). Isolated from the fruits of Bupleurum rotundifolium, it exhibits antiproliferative activity against cancer cells. It has the role of antineoplastic agent. It has the role of plant metabolite. It is also related to or classified as bridged compound, cyclic ether, triterpenoid saponin, trisaccharide derivative, hexacyclic triterpenoid.
The molecule <smiles>CCCCCCCCCCCCC(CO)O</smiles> is a glycol that is tetradecane bearing two hydroxy substituents located at positions 1 and 2. It derives from a hydride of a tetradecane.
The molecule <smiles>S(=O)(=O)(O[C@H]1C(O)(O)[C@]23NC(N)=N[C@H]2[C@H](CO)N=C(N3C1)N)O</smiles> is Decarbamoylgonyautoxin-2. It has the role of marine metabolite. It is also related to or classified as organic heterotricyclic compound.
The molecule <smiles>[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])C=C[C@]24OC[C@@]5(CC[C@@H](C)[C@H](C)[C@@]25[H])[C@H](O)C[C@@]34C)C1(C)C</smiles> is A  triterpenoid saponin that consists of urs-11-ene substituted by an epoxy group across positions 13 and 28, a hydroxy group at position 16 and a beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyloxy group at position 3 (the 3beta,16alpha stereoisomer). Isolated from the fruits of Bupleurum rotundifolium, it exhibits antiproliferative activity against cancer cells. It has the role of antineoplastic agent. It has the role of plant metabolite. It is also related to or classified as bridged compound, cyclic ether, triterpenoid saponin, trisaccharide derivative, hexacyclic triterpenoid.
The molecule <smiles>C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O.[Cl-]</smiles> is a member of the class of anthocyanin chlorides that has pelargonidin 3-O-beta-D-glucoside as the cationic counterpart. It contains a pelargonidin 3-O-beta-D-glucoside.
The molecule <smiles>O([C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)NC(=O)C)C[C@H]4O[C@H]([C@H]([C@H]([C@@H]4O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)NC(=O)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)O)NC(=O)C)O)O[C@H]%10[C@@H]([C@H]([C@@H](O[C@@H]%10CO)O[C@H]%11[C@@H]([C@H](C(O[C@@H]%11CO)O)NC(=O)C)O)NC(=O)C)O</smiles> is an amino oligosaccharide that is a branched tridecasaccharide in which two beta-D-Gal-(1->4)-beta-D-GlcNAc disaccharide units are linked (1->2) and (1->4) to the terminal mannose residue of an alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc tetrasaccharide chain, to the beta-D-mannose residue of which is also linked (1->6) a beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-alpha-D-Man trisaccharide unit. It has the role of epitope. It is also related to or classified as acetamides, glucosamine oligosaccharide, polysaccharide derivative, amino oligosaccharide.
The molecule <smiles>[H][C@]12C[C@@]34SS[C@]5(C[C@]6([H])C(=O)C[C@@H](S)[C@H](O)[C@]6([H])N5C3=O)C(=O)N4[C@@]1([H])[C@@H](O)[C@H](S)CC2=O</smiles> is an organic disulfide isolated from the whole broth of the marine-derived fungus Exserohilum rostratum and has been shown to exhibit antineoplastic activity. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as diol .  It is also related to or classified as lactam . It is also related to or classified as organic disulfide . It is also related to or classified as secondary alcohol . It is also related to or classified as dithiol, bridged compound, cyclic ketone, organic heterohexacyclic compound.
The molecule <smiles>CC(=CCCC(C)([C@@H]1CC2=C(C=CC(=C2O1)O)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)OC)O)C</smiles> is a trihydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 7 and 4', a methoxy group at position 3 and a 6-hydroxy-2-methylhept-2-en-6-yl substituted tetrahydrofuran ring across positions 5' and 6'. It has been isolated from Morus nigra. It has a role as a plant metabolite. It is a trihydroxyflavone, a monomethoxyflavone and an extended flavonoid.
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched N-glycan derivative that is an undecasaccharide derivative consisting of nine D-mannosyl residues and two N-acetylglucosamine residues (one at the reducing end). It is also related to or classified as high-mannose oligosaccharide, N-glycan derivative, polysaccharide derivative.
The molecule <smiles>[H][C@]12C[C@@]34SS[C@]5(C[C@]6([H])C(=O)C[C@H](OC)[C@H](O)[C@]6([H])N5C3=O)C(=O)N4[C@@]1([H])[C@@H](O)[C@H](CC2=O)OC</smiles> is an organic disulfide isolated from the whole broth of the marine-derived fungus Exserohilum rostratum and has been shown to exhibit antineoplastic activity. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as diol . It is also related to or classified as lactam . It is also related to or classified as ether . It is also related to or classified as organic disulfide . It is also related to or classified as secondary alcohol . It is also related to or classified as bridged compound, cyclic ketone, organic heterohexacyclic compound.