anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3 C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3 is N-[[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC1=NC(=C(N(C1=[OH+])O)CC2=CNC3=C(C=CC=C23)/C=C/C(=C)C)OC.CC1=NC(=C(N(C1=[OH+])O)CC2=CNC3=C(C=CC=C23)/C=C/C(=C)C)OC.CC1=NC(=C(N(C1=[OH+])O)CC2=CNC3=C(C=CC=C23)/C=C/C(=C)C)OC.[Fe] is an iron(III) hydroxamate that is astechrome in which the 3-methylbut-2-en-1-yl groups have been oxidised to 3-methylbuta-1,3-dien-1-yl groups. First isolated from Aspergillus fumigatus. It has a role as a metabolite. It is an iron(III) hydroxamate, a member of indoles and a member of pyrazines. It derives from an astechrome.
The molecule [C@@]1(CCC(C=C)(O)C)([C@@H](CC[C@@]2([C@]1(C)CCCC2(C)C)[H])C)O [C@@]1(CCC(C=C)(O)C)([C@@H](CC[C@@]2([C@]1(C)CCCC2(C)C)[H])C)O is A labdane diterpenoid resulting from the formal allylic rearrangement of the allylic hydroxy group of peregrinol. It has the role of plant metabolite . It is also related to or classified as tertiary allylic alcohol  . It is also related to or classified as labdane diterpenoid , carbobicyclic compound .
The molecule C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4 C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4 is N-[[(3R,9R,10S)-16-[[cyclohexyl(oxo)methyl]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]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)[H])O)[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)[H])C C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)[H])O)[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)[H])C is A steroid glucosiduronic acid that is chenodeoxycholic acid  having a single beta-D-glucuronic acid residue attached at position 3. It has the role of human urinary metabolite . Its functional parent is chenodeoxycholic acid . It is a conjugate acid of chenodeoxycholate 3-O-(beta-D-glucuronide)(2-) . It is also related to or classified as beta-D-glucosiduronic acid , steroid glucosiduronic acid , dicarboxylic acid .
The molecule CCC#C is a terminal acetylenic compound that is butane carrying a triple bond at position 1. It is an alkyne and a terminal acetylenic compound.
The molecule OS(O)=O OS(O)=O is sulfurous acid. It is a conjugate acid of hydrogensulfite . It is also related to or classified as sulfur oxoacid .
The molecule Cl[C@@H]1C=C[C@@H](O)[C@H]2[C@]1(O)C[C@]34SS[C@@H]5C=6C=CC(=C(C6O[C@@]5(C(N3O2)=O)N(C4=O)C)OC)OC Cl[C@@H]1C=C[C@@H](O)[C@H]2[C@]1(O)C[C@]34SS[C@@H]5C=6C=CC(=C(C6O[C@@]5(C(N3O2)=O)N(C4=O)C)OC)OC is Penicisulfuranol A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCc2cc(O)cc(C)c2O1 CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCc2cc(O)cc(C)c2O1 is A tocotrienol that is chroman-6-ol substituted by methyl groups at positions 2 and 8 and a farnesyl chain at position 2. It has the role of antineoplastic agent . It has the role of bone density conservation agent . It has the role of radiation protective agent . It has the role of anti-inflammatory agent . It has the role of apoptosis inducer . It has the role of NF-kappaB inhibitor . It has the role of Saccharomyces cerevisiae metabolite . It has the role of plant metabolite .  It is also related to or classified as tocotrienol  . It is also related to or classified as vitamin E .
The molecule CCSCCC(N)C(O)=O CCSCCC(N)C(O)=O is A  non-proteinogenic alpha-amino acid that is methionine in which the S-methyl group is replaced by an S-ethyl group. It is also related to or classified as organic sulfide  . It is also related to or classified as non-proteinogenic alpha-amino acid .
The molecule C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)NC(=O)N2 is a purine ribonucleoside 5'-monophosphate. It has a role as a human metabolite and a mouse metabolite. It derives from an adenosine 5'-monophosphate and a biotin. It is a conjugate acid of a biotinyl-5'-AMP(1-).
The molecule C(CC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)[C@H](C(=O)O)N is an oligopeptide comprising ten D-glutamic acid residues linked by peptidic bonds between the amino and gamma-carboxy groups. It derives from a D-glutamic acid.
The molecule CC(C)(C)[C@@H](O)[C@H](Oc1ccc(cc1)-c1ccccc1)n1cncn1 CC(C)(C)[C@@H](O)[C@H](Oc1ccc(cc1)-c1ccccc1)n1cncn1 is A 1-(biphenyl-4-yloxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol that is the (1S,2R)-diastereomer of bitertanol. It is also related to or classified as 1-(biphenyl-4-yloxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol  .
The molecule COc1ccc(\C=C\C(O)=O)cc1O COc1ccc(\C=C\C(O)=O)cc1O is A ferulic acid consisting of trans-cinnamic acid bearing methoxy and hydroxy substituents at positions 4 and 3 respectively on the phenyl ring. It has the role of antioxidant . It has the role of metabolite . It has the role of biomarker . It is also related to or classified as ferulic acids .
The molecule O\C(=C\C(=C/C([O-])=O)C([O-])=O)C([O-])=O O\C(=C\C(=C/C([O-])=O)C([O-])=O)C([O-])=O is A tricarboxylic acid trianion resulting from deprotonation of the three carboxy groups of 4-carboxy-2-hydroxy-cis,cis-muconic acid; major species at pH 7.3. It is also related to or classified as tricarboxylic acid trianion .
The molecule C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C(C[C@@]2(C[C@@H](C1)O)[H])=O)[H])(CC[C@@]4([C@@H](CCC(NCCS([O-])(=O)=O)=O)C)[H])[H])C)[H])C C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C(C[C@@]2(C[C@@H](C1)O)[H])=O)[H])(CC[C@@]4([C@@H](CCC(NCCS([O-])(=O)=O)=O)C)[H])[H])C)[H])C is A cholanic acid conjugate anion that is the conjugate base of 7-oxotaurolithocholic acid, obtained by deprotonation of the sulfonic acid group; major species at pH 7.3.  It is also related to or classified as organosulfonate oxoanion  . It is also related to or classified as cholanic acid conjugate anion .
The molecule CC(C)(CNC(=O)C1=CC(=C(C=C1)[N+](=O)[O-])Cl)CNC(=O)C2=CC(=C(C=C2)[N+](=O)[O-])Cl CC(C)(CNC(=O)C1=CC(=C(C=C1)[N+](=O)[O-])Cl)CNC(=O)C2=CC(=C(C=C2)[N+](=O)[O-])Cl is 3-chloro-N-[3-[[(3-chloro-4-nitrophenyl)-oxomethyl]amino]-2,2-dimethylpropyl]-4-nitrobenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .
The molecule C[C@@]12CCC[C@H]1[C@@H]3CCC4=C([C@H]3CC2)C=CC(=C4)O is a 3-hydroxy steroid resulting from deoxygenation at position 17 of estradiol or estrone. It has a role as an estrogen. It is a 3-hydroxy steroid and a member of phenols. It derives from a hydride of an estrane.
The molecule O=C1O[C@@]2(C(=O)[C@]34[C@]1(O[C@]5(C(=C)[C@@](C(O)(C)C)(CCC(=O)OC)C[C@@H]([C@@]35C)OC(=O)/C(=C\C)/C)[C@H]2OC(=O)C)[C@@H](OC4=O)C)C O=C1O[C@@]2(C(=O)[C@]34[C@]1(O[C@]5(C(=C)[C@@](C(O)(C)C)(CCC(=O)OC)C[C@@H]([C@@]35C)OC(=O)/C(=C\C)/C)[C@H]2OC(=O)C)[C@@H](OC4=O)C)C is Austinone. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .
The molecule C1=CC=CC2=C1C(=C(C(O2)=O)[C@H](CC(C)=O)C3=CC=CC=C3)O C1=CC=CC2=C1C(=C(C(O2)=O)[C@H](CC(C)=O)C3=CC=CC=C3)O is A 4-hydroxy-3-(3-oxo-1-phenylbutyl)-2H-1-benzopyran-2-one that has (R)-configuration (the racemate is warfarin, an anticoagulant drug and rodenticide). It is a conjugate acid of (R)-warfarin(1-) . It is also related to or classified as 4-hydroxy-3-(3-oxo-1-phenylbutyl)-1-benzopyran-2-one  .
The molecule CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OCC(=O)COP(=O)([O-])[O-] is a 1-acylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-linoleoylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-linoleoylglycerone 3-phosphate.
The molecule C1=CC=C2C(=C1)C(=O)NS2(=O)=O is a 1,2-benzisothiazole having a keto-group at the 3-position and two oxo substituents at the 1-position. It is used as an artificial sweetening agent. It has a role as a sweetening agent, a xenobiotic and an environmental contaminant. It is a 1,2-benzisothiazole and a N-sulfonylcarboxamide.
The molecule C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2NC(=O)C)O)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O is a branched amino tetrasaccharide consisting of a sialyl residue, linked (2->3) to a galactosyl residue that in turn is linked (1->4) to a glucosaminyl residue, which is also carrying a fucosyl residue at the 3-position. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
The molecule P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)C(C(C(C(C(C(C(C(C(C(C(C(C([2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])COC(=O)C(C(C(C(C(C(C(C(C(C(C(C(C([2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([O-])=O P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)C(C(C(C(C(C(C(C(C(C(C(C(C([2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])COC(=O)C(C(C(C(C(C(C(C(C(C(C(C(C([2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([O-])=O is 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine. Its functional parent is 1,2-di-O-myristoyl-sn-glycero-3-phosphocholine . It is also related to or classified as phosphatidylcholine 28:0  . It is also related to or classified as deuterated compound .
The molecule OC(=O)C1CCC[NH2+]1 OC(=O)C1CCC[NH2+]1 is an alpha-amino-acid cation that is the conjugate acid of proline, arising from protonation of the amino group. It is a conjugate acid of proline . It is also related to or classified as alpha-amino-acid cation .
The molecule C1=C2C(CC[C@]3([C@@]4(C[C@@H]([C@@H]([C@]4(CC[C@@]32[H])C)O)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)[H])[H])=CC(=C1)O C1=C2C(CC[C@]3([C@@]4(C[C@@H]([C@@H]([C@]4(CC[C@@]32[H])C)O)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)[H])[H])=CC(=C1)O is A steroid glucosiduronic acid that is 16-epiestriol having a single beta-D-glucuronic acid residue attached at position 16. Its functional parent is 16beta-hydroxyestradiol . It is a conjugate acid of 16-epiestriol 16-O-(beta-D-glucuronide)(1-) . It is also related to or classified as beta-D-glucosiduronic acid , steroid glucosiduronic acid .
The molecule OC(=O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F OC(=O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F is A polyfluoroalkyl substance with formula C9HF17O4. It is an environmental contaminant found in drinking water, food, and human blood samples at low levels. It enters the environment through wastewater treatment plants or by atmospheric deposition and causes health effects in laboratory animals and humans leading to changes in thyroid hormone levels, decreased fertility rates, increased cholesterol levels, liver damage, and developmental toxicity. It has the role of hepatotoxic agent . It has the role of cardiotoxic agent . It has the role of apoptosis inducer . It has the role of environmental contaminant . It is also related to or classified as polyfluoroalkyl substance , monocarboxylic acid , diether .
The molecule C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C is N-[(3R,9R,10S)-9-[(dimethylamino)methyl]-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-16-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1=C(C2=C(N1)N=C(NC2=O)N)C(=O)O is a pyrrolopyrimidine that is 7-deazaguanine bearing a carboxylic acid substituent at the 7 position. It is a pyrrolopyrimidine and a monocarboxylic acid. It is a conjugate acid of a 7-carboxylato-7-deazaguanine.
The molecule O1C([C@@H](O)[C@H](O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1OC3=C(O)C(O)=C(C=C3)C(=O)/C=C/C4=CC=C(O)C=C4)CO O1C([C@@H](O)[C@H](O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1OC3=C(O)C(O)=C(C=C3)C(=O)/C=C/C4=CC=C(O)C=C4)CO is lmpk12120146. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule COc1cc(cc(OC)c1O)C(=O)CO COc1cc(cc(OC)c1O)C(=O)CO is an aromatic ketone that is 2-hydroxy-1-phenylethanone substituted by a hydroxy group at position 4 and methoxy groups at positions 3 and 5. It is a phytoalexin isolated from the papaya fruit and exhibits antifungal activity. It has the role of phytoalexin . It has the role of antifungal agent . It has the role of plant metabolite . It is also related to or classified as primary alpha-hydroxy ketone  . It is also related to or classified as phenols  .   It is also related to or classified as primary alcohol  . It is also related to or classified as dimethoxybenzene , aromatic ketone .
The molecule O=C(O)C=1N2C(CC=3C=CC(=C(C3C2)O)O)=CC1 O=C(O)C=1N2C(CC=3C=CC(=C(C3C2)O)O)=CC1 is Spathullin A.  It is also related to or classified as carboxylic acid  . It is also related to or classified as pyrroles .
The molecule S(=O)(F)(=O)O S(=O)(F)(=O)O is fluorosulfonic acid. It has the role of NMR solvent . It is also related to or classified as sulfur oxoacid .
The molecule O1C(=C(OC)C(=O)C2=C1C=C(O)C(OC)=C2O)C=3C=C(OC)C(O)=C(O)C3 O1C(=C(OC)C(=O)C2=C1C=C(O)C(OC)=C2O)C=3C=C(OC)C(O)=C(O)C3 is 5,7,3',4'-Tetrahydroxy-3,6,5'-trimethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .
The molecule C1=CC(=CC=C1C(=O)O)N=C(N)N is benzoic acid substituted at the para position by a guanidino group. It is a member of guanidines and a member of benzoic acids.
The molecule [H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\C2=C/C=C1/C[C@@H](O)CCC1=C)[C@H](C)CC[C@@H](CC)C(C)C [H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\C2=C/C=C1/C[C@@H](O)CCC1=C)[C@H](C)CC[C@@H](CC)C(C)C is A vitamin D in which the side-chain at position 17 consists of a (5R)-5-ethyl-6-methylheptan-2-yl group. It is also related to or classified as vitamin D .
The molecule CC1=CC2=C(C=C1)NC=C2CC(C(=O)O)N is a tryptophan derivative that is tryptophan substituted by a methyl group at position 5 of the indole ring. It is a non-proteinogenic alpha-amino acid and a tryptophan derivative.
The molecule C[C@](O)(CO)[C@H](O)COP(O)(O)=O C[C@](O)(CO)[C@H](O)COP(O)(O)=O is 2-C-methyl-D-erythritol 4-(dihydrogen phosphate). It has the role of Escherichia coli metabolite . It is a conjugate acid of 2-C-methyl-D-erythritol 4-phosphate(2-) . It is also related to or classified as tetritol phosphate .
The molecule C1=C2C(CC[C@]3([C@@]4(C[C@@H]([C@@H]([C@]4(CC[C@@]32[H])C)O)O)[H])[H])=CC(=C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O C1=C2C(CC[C@]3([C@@]4(C[C@@H]([C@@H]([C@]4(CC[C@@]32[H])C)O)O)[H])[H])=CC(=C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O is A steroid glucosiduronic acid that is 16-epiestriol having a single beta-D-glucuronic acid residue attached at position 3. Its functional parent is 16beta-hydroxyestradiol . It is a conjugate acid of 16-epiestriol 3-O-(beta-D-glucuronide)(1-) . It is also related to or classified as beta-D-glucosiduronic acid , steroid glucosiduronic acid .
The molecule N[C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)CCl N[C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)CCl is A tripeptide composed of L-glutamic acid, glycine and L-arginine joined in sequence by peptide linkages and in which the carboxy terminus is substituted by a chloroacetyl group. It is a potent and irreversible inhibitor of urokinase-type plasminogen activator (uPA) and factor Xa. It has the role of EC 3.4.21.6 (coagulation factor Xa) inhibitor . Its functional parent is glycine . Its functional parent is L-glutamic acid . Its functional parent is L-arginine . It is also related to or classified as organochlorine compound  . It is also related to or classified as tripeptide  .
The molecule CCCC\C=C\C=C\C=C/CCCCC(=O)CCC(O)=O CCCC\C=C\C=C\C=C/CCCCC(=O)CCC(O)=O is A trienoic fatty acid comprising alpha-eleostearic acid having a 4-oxo substituent. Its functional parent is (9Z,11E,13E)-octadeca-9,11,13-trienoic acid . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as 4-oxo monocarboxylic acid , straight-chain fatty acid , oxo fatty acid , trienoic fatty acid .
The molecule C(C[C@@H](C(=O)[O-])[NH3+])C[NH3+] is a polar amino acid zwitterion of L-ornithine. It is an ornithinium(1+) and a polar amino acid zwitterion. It is a conjugate base of a L-ornithinium(2+). It is a conjugate acid of a L-ornithine.
The molecule CCCCC1=CC(C)=C(NC(C)=O)C=C1 CCCCC1=CC(C)=C(NC(C)=O)C=C1 is A member of the class of N-benzylacetamides that is benzene substituted by acetylnitrilo, methyl, and butyl groups at positions 1, 2 and 4, respectively. It is a SKP2 E3 ligase inhibitor and a selective apoptosis inducer of human prostate cancer cells. It has the role of autophagy inducer . It has the role of anticoronaviral agent . It has the role of antidepressant . It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of EC 6.3.2.19 (ubiquitin--protein ligase) inhibitor .  It is also related to or classified as alkylbenzene  . It is also related to or classified as toluenes , N-benzylacetamides .
The molecule S1S[C@@H]2[C@@H](O)[C@@H]3N4[C@@]1(C(=O)N5[C@H]6[C@H](O)[C@H]7S[C@]5(C4=O)C[C@@H]6[C@@H](O)C7)C[C@@H]3C(C2)=O S1S[C@@H]2[C@@H](O)[C@@H]3N4[C@@]1(C(=O)N5[C@H]6[C@H](O)[C@H]7S[C@]5(C4=O)C[C@@H]6[C@@H](O)C7)C[C@@H]3C(C2)=O is Epicoccin F. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule O1C=2C(=C(O)C(OC)=C(O)C2OC)C(=O)C=C1C=3C(OC)=C(O)C=CC3O O1C=2C(=C(O)C(OC)=C(O)C2OC)C(=O)C=C1C=3C(OC)=C(O)C=CC3O is 5,7,3',6'-Tetrahydroxy-6,8,2'-trimethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .
The molecule C=12[C@@H](CC3=CC(=C(O)C=C3)O)[NH+](CCC1C=C(O)C(=C2)O)C C=12[C@@H](CC3=CC(=C(O)C=C3)O)[NH+](CCC1C=C(O)C(=C2)O)C is conjugate acid of (R)-laudanosoline arising from protonation of the isoquinoline nitrogen; major microspecies at pH 7.3. Its functional parent is (R)-norlaudanosoline(1+) . It is also related to or classified as ammonium ion derivative .
The molecule [C@@H]1(OC([C@H]([C@@H]1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO)O)CO)CO[C@H]5O[C@@H]([C@H]([C@@H]5O[C@@H]6O[C@@H]([C@H]([C@@H]6O)O)CO[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O[C@@H]8[C@H](O)[C@@H](O)[C@H](O8)CSC)O)O)O)CO [C@@H]1(OC([C@H]([C@@H]1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO)O)CO)CO[C@H]5O[C@@H]([C@H]([C@@H]5O[C@@H]6O[C@@H]([C@H]([C@@H]6O)O)CO[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O[C@@H]8[C@H](O)[C@@H](O)[C@H](O8)CSC)O)O)O)CO is A branched octasaccharide derivative comprising one 5-deoxy-5-(methylsulfanyl)xylofuranose, one mannopyranose and six D-arabinofuranose units, in an assembly consisting of two of the arabinose residues linked alpha(1->5), with beta-arabinosyl-(1->2)-alpha-arabinosyl and 5-deoxy-5-(methylsulfanyl)-beta-xylofuranosyl-(1->4)-alpha-mannosyl-(1->5)-beta-arabinosyl-(1->2)-alpha-arabinosyl units linked to respectively the 3- and 5-positions of the arabinose residue distal from the reducing-end residue. It is also related to or classified as octasaccharide derivative .
The molecule C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)O is a steroid glucosiduronic that is 5alpha-androstane-3alpha,17beta-diol carrying a glucosiduronic acid residue at position 17. It is a steroid glucosiduronic acid and a 3alpha-hydroxy steroid. It derives from a 5alpha-androstane-3alpha,17beta-diol. It is a conjugate acid of a 5alpha-androstane-3alpha,17beta-diol 17-glucosiduronate.
The molecule CSc1nc(NC(C)C)nc(NC(C)C)n1 CSc1nc(NC(C)C)nc(NC(C)C)n1 is A diamino-1,3,5-triazine that is N,N'-di(propan-2-yl)-1,3,5-triazine-2,4-diamine substituted by a methylsulfanediyl group at position 6. It has the role of herbicide . It has the role of xenobiotic . It has the role of environmental contaminant . It is also related to or classified as diamino-1,3,5-triazine , methylthio-1,3,5-triazine .
The molecule COC1=CC(CCC2=CC(OC)=C(O)C(O)=C2)=CC=C1O COC1=CC(CCC2=CC(OC)=C(O)C(O)=C2)=CC=C1O is A diphenylethane that is 1,2-dihydrostilbene substituted by hydroxy groups at positions 4, 4', and 5 and a methoxy groups at positions 3 and 3'. It is isolated from Dendrobium ellipsophyllum and sensitizes lung cancer cells to anoikis. It has the role of antineoplastic agent . It has the role of antilipemic drug . It has the role of plant metabolite . It is also related to or classified as catechols  . It is also related to or classified as diphenylethane , methoxybenzenes .
The molecule C(CCCCCCCCCCCCC(=O)[O-])CCCCCCCCCCCC=O is an omega-oxo fatty acid anion that is the conjugate base of 26-oxohexacosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 26-oxohexacosanoic acid.
The molecule CCCC[C@@H](O)[C@H](O)CO CCCC[C@@H](O)[C@H](O)CO is heptane-1,2,3-triol with R-configuration at both the C-2 and C-3 centres. It is also related to or classified as heptane-1,2,3-triol  .
The molecule OC=1C=C2C(C3=NC(C(C=4C=5C(NC4)=CC=CC5)=C3)=O)=CNC2=CC1 OC=1C=C2C(C3=NC(C(C=4C=5C(NC4)=CC=CC5)=C3)=O)=CNC2=CC1 is A hydroxyindole that is 2H-pyrrol-2-one which is substituted at positions 3 and 5 by 1H-indol-3-yl and 5-hydroxy-1H-indol-3-yl groups, respectively. It is an intermediate in the biosynthesis of the purple chromobacterial pigment violacein from L-tryptophan. It has the role of bacterial metabolite . Its functional parent is L-tryptophan . It is also related to or classified as pyrroles , hydroxyindoles .
The molecule C[C@@H]1CC[C@@H](C(C)C)[C@@H](C1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C[C@@H]1CC[C@@H](C(C)C)[C@@H](C1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O is (-)-menthyl beta-D-glucoside. Its functional parent is (-)-menthol . It is also related to or classified as beta-D-glucoside  .
The molecule COc1ccc(C[C@H]2[NH+](C)CCc3cc(OC)c(O)cc23)cc1O COc1ccc(C[C@H]2[NH+](C)CCc3cc(OC)c(O)cc23)cc1O is the conjugate acid of (R)-reticuline; major species at pH 7.3. It is a conjugate acid of (R)-reticuline . It is also related to or classified as reticuline(1+)  . It is also related to or classified as organic cation , ammonium ion derivative .
The molecule O=C(OC)/C=C/C=C/C=C\CCC O=C(OC)/C=C/C=C/C=C\CCC is formyl 2E,4E,6Z-decatrienoate.  It is also related to or classified as methyl ester  . It is also related to or classified as polyunsaturated fatty ester .
The molecule [C@H]1([C@H](C([C@H]([C@H](C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O is a 1D-myo-inositol pentakisphosphate compound with a diphosphate groups attached at the 4-position. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a myo-inositol.