mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CNC[C@H](O)c1ccc(O)c(O)c1</smiles> is the R-enantiomer of adrenaline. It is a hormone secreted by the adrenal glands resulting in the 'fight-or-flight' response. It has the role of hormone. It has the role of beta-adrenergic agonist. It has the role of bronchodilator agent. It has the role of sympathomimetic agent. It has the role of alpha-adrenergic agonist. It has the role of vasodilator agent. It has the role of adrenergic agonist. It has the role of mydriatic agent. It has the role of vasoconstrictor agent. It has the role of mouse metabolite. It is also related to or classified as 4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol .
The molecule <smiles>O=C1SCCC1[NH3+]</smiles> is L-homocysteine thiolactone(1+). It is a conjugate acid of L-homocysteine thiolactone. It is also related to or classified as primary ammonium ion .
The molecule <smiles>Oc1ccc(\C=C\C2=CC(=O)C3(O2)C(=Cc2cc(O)c(O)cc32)c2cc3oc(=O)c4cc(O)c(O)cc4c3c(=O)o2)cc1O</smiles> is an organic heterotricyclic compound isolated from the fruiting bodies of the fungus Phellinus igniarius. It has the role of fungal metabolite. It is also related to or classified as delta-lactone . It is also related to or classified as polyphenol, organic heterotricyclic compound, oxaspiro compound.
The molecule <smiles>C1=CC2=C(C(=C1)O)C(=O)C3=C(C2[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C(C=C3O)CO</smiles> is a diastereoisomeric mixture of aloin A (barbaloin) and aloin B (isobarbaloin), which have similar properties. It is a bitter-tasting, yellow-brown colored compound found in the exudate of at least 68 Aloe species at levels of up to 6.6% of leaf dry weight (making between 3% and 35% of the total exudate), and in another 17 species at indeterminate levels. It is used as a stimulant-laxative, treating constipation by inducing bowel movements. It has a role as a laxative and an EC 1.14.18.1 (tyrosinase) inhibitor. It contains an aloin A and an aloin B.
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=CC=C3)[C@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> is N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Oc1ccc(cc1O)[C@H]1Oc2cc3\C=C\c4cc(O)c(O)cc4-c4c(O)cc(oc4=O)[C@@H]4[C@H](Oc5cc(\C=C\c6cc(O)c(O)cc6-c6c(O)cc(oc6=O)[C@H]1c2c(=O)o3)oc(=O)c45)c1ccc(O)c(O)c1</smiles> is A  macrocycle isolated from the fungus Phellinus igniarius and has been shown to exhibit antioxidant activity. It has the role of antioxidant. It has the role of fungal metabolite. It is also related to or classified as delta-lactone .  It is also related to or classified as macrocycle . It is also related to or classified as polyphenol, furopyran.
The molecule <smiles>CC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 2-methylbutanoyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of (S)-2-methylbutanoyl-CoA; major species at pH 7.3. It is a conjugate base of a (S)-2-methylbutanoyl-CoA.
The molecule <smiles>CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)CC4=CC=CC=C4</smiles> is (6R,7S,8R)-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-4-(1-oxo-2-phenylethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCS(C)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)OC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O</smiles> is A homodetic cyclic peptide isolated from a marine sponge Phakellia sp. It exhibits cytotoxic activity against murine P388 lymphocytic leukemia cells and moderate cancer cell growth inhibitory activity against a panel of human cancer cells. It has the role of metabolite. It is also related to or classified as sulfoxide .  It is also related to or classified as carboxylic ester . It is also related to or classified as macrocycle . It is also related to or classified as homodetic cyclic peptide.
The molecule <smiles>C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@H]\\2[C@@H](C=C3/C2=C\\C#C[C@@H]4[C@@](O4)(C#C3)[C@H]5COC(=O)O5)OC(=O)C6=C(C=CC7=C6C=C(C=C7C)OC)O)NC)O)O</smiles> is a naphthoate ester obtained by formal condensation of the carboxy group of 2-hydroxy-7-methoxy-5-methyl-1-naphthoic acid with the 5-hydroxy group of (1aS,5R,6R,6aE,9aR)-5-hydroxy-1a-[(4R)-2-oxo-1,3-dioxolan-4-yl]-2,3,8,9-tetradehydro-1a,5,6,9a-tetrahydrocyclopenta[5,6]cyclonona[1,2-b]oxiren-6-yl 2,6-dideoxy-2-(methylamino)-alpha-D-galactopyranoside. The chromophoric part of neocarzinostatin, it is tightly and non-covelently bound to a 113-membered apoprotein, which serves to protect it and release it to the target DNA. It has a role as an antineoplastic agent. It is a monosaccharide derivative, a cyclopentacyclononaoxirene, a D-galactosaminide, a dioxolane and a naphthoate ester.
The molecule <smiles>CC1=CC(=O)CC([C@]1(/C=C/C(=C/C=O)/C)O)(C)C</smiles> is an enal that is (+)-abscisic aldehyde in which the double bonds at position 2 and 4 have trans-configuration. It is an enal, an apo carotenoid sesquiterpenoid, a member of cyclohexenones and an enone.
The molecule <smiles>CCCCC[C@@H]1CC[C@H](C)CCCCC(=O)N(C)[C@@H](Cc2ccc(OCCO)cc2)C(=O)O1</smiles> is A macrolide antibiotic that is 4,10-dimethyl-1-oxa-4-azacyclotridecane-2,5-dione substituted by a 4-(2-hydroxyethoxy)benzyl group at position 3 and a pentyl group at position 13 (the 3S,10R,13S stereoisomer). It is isolated from Penicillium sp.PF1163 and exhibits antifungal activity against the pathogenic fungal strain Candida albicans TIMM1768. It has the role of antifungal agent. It has the role of Penicillium metabolite. It is also related to or classified as lactam . It is also related to or classified as macrolide antibiotic, aromatic ether.
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 a hydroxydocosahexaenoic acid that consists of 4Z,7Z,11E,13Z,16Z,19Z-docosahexaenoic acid bearing an additional 10-hydroxy substituent. It has a role as a metabolite.
The molecule <smiles>[O-][F+][O-]</smiles> is A monovalent inorganic anion obtained by deprotonation of fluorous acid. It is also related to or classified as fluorine oxide, fluorine oxoanion, monovalent inorganic anion.
The molecule <smiles>CCC[C@H](O)C[C@@H]1CC[C@H](C)CCCCC(=O)N(C)[C@@H](Cc2ccc(OCCO)cc2)C(=O)O1</smiles> is A macrolide antibiotic that is 4,10-dimethyl-1-oxa-4-azacyclotridecane-2,5-dione substituted by a 4-(2-hydroxyethoxy)benzyl group at position 3 and a (2R)-2-hydroxypentyl group at position 13 (the 3S,10R,13S stereoisomer). It is isolated from Penicillium sp.PF1163 and exhibits antifungal activity against the  pathogenic fungal strain Candida albicans TIMM1768. It has the role of antifungal agent. It has the role of Penicillium metabolite. It is also related to or classified as lactam .   It is also related to or classified as secondary alcohol . It is also related to or classified as macrolide antibiotic, aromatic ether.
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC(=O)O</smiles> is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and 8-carboxyoctanoyl respectively. It has a role as a PPARgamma agonist. It derives from a nonanedioic acid. It is a conjugate acid of a 1-O-hexadecyl-2-(8-carboxyoctanoyl)-sn-glycero-3-phosphocholine(1-).
The molecule <smiles>CC(C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC(=C2)C3=CN(N=C3)C4CCNCC4)N</smiles> is a racemate comprising equimolar amounts of (R)- and (S)-crizotinib. The active (R)-enantiomer acts as a kinase inhibitor and is used for the treatment of patients with locally advanced or metastatic non-small cell lung cancer. It has a role as an antineoplastic agent, a biomarker and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It contains an ent-crizotinib and a crizotinib.
The molecule <smiles>CC(C)(O)C(=O)Cc1cc2ccc(=O)oc2cc1O</smiles> is Peucedanone. It has the role of metabolite. It is also related to or classified as hydroxycoumarin.
The molecule <smiles>C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O</smiles> is a fructopyranose having D-configuration. It has a role as a sweetening agent. It is a fructopyranose, a D-fructose and a cyclic hemiketal.
The molecule <smiles>C1[C@@H]2[C@@H]([C@@H](N2C(=O)CN1S(=O)(=O)CC3=CC=CC=C3)CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5</smiles> is (6S,7S,8R)-8-(hydroxymethyl)-7-[4-(2-phenylethynyl)phenyl]-4-(phenylmethyl)sulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1CC1C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=NC=CN=C5</smiles> is (6R,7S,8S)-7-[4-(2-cyclopropylethynyl)phenyl]-8-(hydroxymethyl)-4-[oxo(2-pyrazinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(C)=CCc1cc(ccc1OS(O)(=O)=O)\C=C\C(O)=O</smiles> is Petasiformin A. It has the role of metabolite. It is also related to or classified as cinnamic acids.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[Se](=O)(=O)O)O)O)N</smiles> is the 5'-selenonooxyphosphate ester of adenosine. It has a role as a mouse metabolite. It contains a selenono group. It derives from an adenosine.
The molecule <smiles>[H][C@]12C\C([C@@H](O)[C@]3([H])O[C@]13C[C@@H](O2)C(C)(C)O)=C\C=C(C)C</smiles> is Pestalotheol C. It has the role of metabolite. It is also related to or classified as oxacycle.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O</smiles> is a 3-hydroxy steroid that is 17beta-estradiol substituted by a beta-hydroxy group at position 16. It has a role as a human xenobiotic metabolite and an anti-inflammatory drug. It is a 16beta-hydroxy steroid, a 17beta-hydroxy steroid, a 3-hydroxy steroid and a member of phenols. It derives from a 17beta-estradiol. It derives from a hydride of an estrane.
The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=CCCCC([O-])=O</smiles> is pentaanion of 2,3-didehydropimeloyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It is also related to or classified as acyl-CoA oxoanion.
The molecule <smiles>CCCCCCCCCCCCC\C=C\C(=O)CC(O)COC(C)=O</smiles> is Persenone B. It has the role of metabolite. It is also related to or classified as long-chain fatty alcohol .
The molecule <smiles>C[C@]12CCCC([C@@H]1C[C@H](C(=C)[C@@H]2CC[C@](C)(C=C)O)OO)(C)C</smiles> is a labdane diterpenoid that is labda-8(17),14-diene substituted by a (R)-hydroxy group at position 13 and an alpha-hydroperoxy group at position 7. Isolated from the aerial parts of Aster spathulifolius, it exhibits moderate cytotoxicity against human cancer cells. It has a role as a metabolite and an antineoplastic agent. It is a labdane diterpenoid, a peroxol and a tertiary alcohol.
The molecule <smiles>CCCCC\C=C/C\C=C/CCCCC\C=C\C(=O)CC(O)COC(C)=O</smiles> is Persenone A. It has the role of metabolite. It is also related to or classified as long-chain fatty alcohol .
The molecule <smiles>C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N2CCC[C@H]2C(=O)NC3=CC4=CC=CC=C4C=C3)N</smiles> is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of L-alanyl-L-phenylalanyl-L-proline with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a tripeptide.
The molecule <smiles>C[C@@H]1CCC[C@@H](CCC(CC1)C(C)C)C</smiles> is the fundamental parent of a class of sesquiterpenes with a structure based upon a cyclodecane ring substituted with an isopropyl and two methyl groups. It is a terpenoid fundamental parent and a sesquiterpene.
The molecule <smiles>[H][C@@]12C[C@]34N(C)[C@@H](CC(C)=O)C[C@]3(CC(=O)[C@H](OC)[C@]4(OC)O1)c1cc3OCOc3cc21</smiles> is Periglaucine D. It has the role of metabolite. It is also related to or classified as isoquinoline alkaloid.
The molecule <smiles>C1CN(CCC1C2=CN(C3=C2C=C(C=C3)Cl)C4=CC=C(C=C4)F)CCN5CCNC5=O</smiles> is a phenylindole that is 1H-indole which is substituted on the nitrogen by a p-chlorophenyl group, at position 5 by chlorine, and at position 3 by a piperidin-4-yl group, which is itself substituted on the nitrogen by a 2-(2-oxoimidazolidin-1-yl)ethyl group. It has a role as a serotonergic antagonist, an alpha-adrenergic antagonist, a H1-receptor antagonist and a second generation antipsychotic. It is a phenylindole, an organofluorine compound, an organochlorine compound, a heteroarylpiperidine and an imidazolidinone.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC)C(O)=C3C(OC(=C(O)C3=O)C4=CC(O)=C(O)C=C4)=C2)CO</smiles> is patulitrin. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO</smiles> is 1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-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.
The molecule <smiles>[H][C@@]12C[C@]34N(C)C(=O)C[C@]3(CC(=O)[C@@H](OC)[C@]4(OC)O1)c1cc3OCOc3cc21</smiles> is Periglaucine C. It has the role of metabolite. It is also related to or classified as isoquinoline alkaloid.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)CO)O)NC(=O)C)CO)O)O</smiles> is alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-D-GalpNAc in which the configuration at the GalNAc anomeric carbon is alpha. It has a role as an epitope.
The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(O)cc1</smiles> is tetraanion of 4-hydroxybenzoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@H](O)[C@H]1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C(OC)=C4)COC(=O)/C=C/C5=CC=C(O)C=C5</smiles> is Malvidin-3-O-(6-p-coumaroyl)glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[H][C@@]12C[C@]34N(C)CC[C@]3(CC(=O)[C@H](OC)[C@]4(OC)O1)c1cc3OCOc3cc21</smiles> is Periglaucine B. It has the role of metabolite. It is also related to or classified as isoquinoline alkaloid.
The molecule <smiles>CCCC</smiles> is a straight chain alkane composed of 4 carbon atoms. It has a role as a food propellant and a refrigerant. It is a gas molecular entity and an alkane.
The molecule <smiles>C(CCl)P(=O)(O)O</smiles> is a phosphonic acid compound having a 2-chloroethyl substituent attached to the P-atom. It has a role as a plant growth regulator.
The molecule <smiles>[H][C@@]12C[C@]34N(C)CC[C@]3(CC(=O)[C@@H](OC)[C@]4(OC)O1)c1cc3OCOc3cc21</smiles> is Periglaucine A. It has the role of metabolite. It is also related to or classified as isoquinoline alkaloid.
The molecule <smiles>CCCCC(CC)COS(=O)(=O)[O-]</smiles> is a organosulfate oxoanion that is the conjugate base of 2-ethylhexyl sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 2-ethylhexyl sulfate.
The molecule <smiles>COc1cc(O)c2c(oc(C)cc2=O)c1C(O)CC(C)=C</smiles> is Performone B. It has the role of metabolite. It is also related to or classified as chromones.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)N)O)O)O</smiles> is the pyranose form of D-galactosamine. It has a role as a toxin. It is a D-galactosamine and a primary amino compound. It derives from a D-galactopyranose. It is a conjugate base of a 2-ammonio-2-deoxy-D-galactopyranose.
The molecule <smiles>CCCCCCCCC1=C(CCCCCCC(O)=O)C1</smiles> is A long-chain cyclopropenyl fatty acid comprising 8-heptadecenoic acid having a cyclopropene ring arising from the linking of C-8 and C-9 by a methylene substituent. It is also related to or classified as long-chain fatty acid . It is also related to or classified as cyclopropenyl fatty acid, monounsaturated fatty acid.
The molecule <smiles>C1=C(C(=O)NC(=O)N1)C(=O)[O-]</smiles> is the conjugate base of uracil-5-carboxylic acid; major species at pH 7.3. It is a conjugate base of a uracil-5-carboxylic acid.
The molecule <smiles>C[C@@H](N[C@@H](CCCCN)C(O)=O)C(O)=O</smiles> is the N(2)-(R)-1-carboxyethyl derivative of L-lysine. It is also related to or classified as L-lysine derivative, amino acid opine.
The molecule <smiles>C1(C=CC=C(O1)CCCCC)=O</smiles> is 6-n-Pentyl-alpha-pyrone. It has the role of metabolite. It is also related to or classified as 2-pyranones.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3Z,6Z)-dodecadienoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a (3Z,6Z)-dodecadienoyl-CoA.
The molecule <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)COC(=O)/C=C/C5=CC(O)=C(O)C=C5</smiles> is Peonidin 3-(6''-caffeylgucoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OC[C@@H](CO)O</smiles> is a member of the class of glycerophosphoglycerols obtained by formal condensation of the carboxy group of oleic acid with one of the secondary hydroxy groups of (R,R)-glycero-1-phospho-1'-glycerol It derives from an oleic acid. It is a conjugate acid of a (R,R)-2-oleoylglycero-1-phospho-1'-glycerol(1-). It is an enantiomer of a (S,S)-2-oleoylglycero-1-phospho-1'-glycerol.
The molecule <smiles>COc1ccc(COC(=O)[C@@H](N)C(C)(C)O)c2nc3cccc(C(O)=O)c3nc12</smiles> is Pelagiomicin A. It has the role of metabolite. It is also related to or classified as phenazines.
The molecule <smiles>CC(C(=O)O)OC1=CC=C(C=C1)OC2=CN=C3C=C(C=CC3=N2)Cl</smiles> is a monocarboxylic acid that is 2-phenoxypropanoic acid in which the phenyl group is substituted at the para position by a (6-chloroquinoxalin-2-yl)oxy group. It is a quinoxaline derivative, an aromatic ether, a monocarboxylic acid and an organochlorine compound.
The molecule <smiles>C1[C@H]([C@@H]2[C@@H](C(=O)N1)[NH+]=C(N2)N[C@H]3[C@@H]([C@@H]([C@H]([C@H](O3)CO)OC(=O)N)O)NC(=O)C[C@H](CCC[NH3+])[NH3+])O</smiles> is a primary aliphatic ammonium ion which is obtained from streptothricin F by protonation of the guanidino and amino groups. It has a role as an antimicrobial agent. It is a guanidinium ion and a primary aliphatic ammonium ion. It is a conjugate acid of a streptothricin F.
The molecule <smiles>CC(C)=CCc1cc(cc(O)c1O)-c1oc2cc(O)c(CC=C(C)C)c(O)c2c(=O)c1O</smiles> is A pentahydroxyflavone that is flavone substituted with hydroxy groups at positions 3, 5, 7, 3' and 4' and prenyl groups at positions 6 and 5'. Isolated from Broussonetia papyrifera, it exhibits inhibitory activity against phospholipase A2 and tyrosinase. It has the role of metabolite. It has the role of EC 3.1.1.4 (phospholipase A2) inhibitor. It has the role of EC 1.14.18.1 (tyrosinase) inhibitor.  It is also related to or classified as 3'-hydroxyflavonoid . It is also related to or classified as flavonols . It is also related to or classified as pentahydroxyflavone.
The molecule <smiles>C[C@@H]1CC[C@@H]2[C@@H]1C[C@@]3(CCC(=C3CCC2=C)C(C)C)C</smiles> is a diterpene that has a dicyclopenta[a,d]cyclooctane skeleton containing a double bond at the 6a-7 position and which is substituted by methyl groups at positions 1 and 9a, a methylene group at position 4 and an isopropyl group at position 7 (the 1R,3aR,9aS,10aR isomer). A precursor for sordaricin, the aglycone of sodarin found in Sordaria araneosa. It has a role as a fungal metabolite. It is a diterpene, an organic tricyclic compound and an olefinic compound.
The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@H]3[C@@H](CC[C@H](O3)CCN(C1=O)C)OC)C</smiles> is LSM-37855. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]12C[C@]3([H])[C@@]4(CC1=C)CC(=O)[C@]1([H])[C@@]5(C)C[C@@H](C[C@@]31[C@]([H])(N(C)C5)[C@@]4([H])C2=O)OC(C)=O</smiles> is Panicutine. It has the role of metabolite. It is also related to or classified as diterpene alkaloid.
The molecule <smiles>CN1CN(C(=S)SC1)C</smiles> is a dithiocarbamic ester that is 1,3,5-thiadiazinane with a thione moiety at position 2 and in which the hydrogens attached to the nitrogens are replaced by methyl groups. A fungicide, herbicide and nematicide, it is used prior to sowing or planting for the control of soil fungi, nematodes, bacteria and germinating weeds, and as fumigant for poultry litter and eggs to control Salmonella. It is a non-ozone-depleting alternative to methyl bromide. It has a role as a herbicide, a nematicide, an antibacterial agent and an antifungal agrochemical. It is a dithiocarbamic ester and a thiadiazinane.
The molecule <smiles>COc1cc(O)c(C(=O)[C@@H]2[C@H](CC=C(C)C)C(C)=CC[C@H]2c2ccccc2)c(O)c1</smiles> is Panduratin A. It has the role of metabolite. It is also related to or classified as diarylheptanoid.
The molecule <smiles>C1[C@H](OC2=C(C1=O)C(=C(C(=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O</smiles> is a flavanone glycoside that is carthamidin attached to a beta-D-glucopyranosyl residue at position 5 via a glycosidic linkage. It has a role as a plant metabolite. It is a flavanone glycoside, a trihydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a carthamidin.
The molecule <smiles>O1C([C@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C=4C=C(O[C@@H]5OC([C@H](O)[C@H](O)C5O)CO)C(O)=C(O)C4)CO</smiles> is Myricetin 3,3'-digalactoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CSCCC/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-alkylglucosinolate resulting from the removal of the proton of the hydrogen sulfate group of glucoiberverin. It derives from a propylglucosinolate. It is a conjugate base of a glucoiberverin.
The molecule <smiles>CC1Oc2cc(O)c3c(oc4c(O)cccc4c3=O)c2C1(C)C</smiles> is A member of the class of xanthones that is a tetracyclic compound 1,2-dihydro-6H-furo[2,3-c]xanthen-6-one substituted by hydroxy groups at positions 5 and 10 and methyl groups at positions 1,1 and 2. It has been isolated from Calophyllum pauciflorum and Garcinia vieillardii. It has the role of plant metabolite. It is also related to or classified as polyphenol, organic heterotetracyclic compound, xanthones.
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[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)NC(=O)C)O[C@H]6[C@H]([C@H](O[C@H]([C@@H]6O)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)O)CO)CO)O)CO)CO)O)O[C@@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)NC(=O)C)O)O)O</smiles> is an amino oligosaccharide in which an alpha-L-fucosyl residue is linked (1->2) to the mannosyl residue furthest from the reducing end of an alpha-D-GalNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc linear heptasaccharide. It is a galactosamine oligosaccharide, a glucosamine oligosaccharide and an amino oligosaccharide.