mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=C(C(=C(C(=C1I)NC(=O)CCCCC(=O)NC2=C(C=C(C(=C2I)C(=O)O)I)I)I)C(=O)O)I</smiles> is an organoiodine compound that is 3-amino-2,4,6-triiodobenzoic acid in which one of the amino hydrogens is substituted by a 6-(3-carboxy-2,4,6-triiodoanilino)-6-oxohexanoyl group. It is a water-soluble radiographic contrast media for cholecystography and intravenous cholangiography. It has a role as a radioopaque medium. It is an organoiodine compound, a member of benzoic acids and a secondary carboxamide. It is a conjugate acid of an adipiodone(2-).
The molecule <smiles>CNC(=O)[C@@H](C)[C@@H]1N([C@@H]2CC[C@H](O)[C@H](C)O2)C(=O)\C(=C(\O)/C=C/C(/C)=C/[C@@H](C)[C@H]2O[C@@]3(C)O[C@H](C=C[C@@]33CO3)[C@@H]2C)C1=O</smiles> is A monocarboxylic acid amide that is a broad-spectrum antibiotic produced by Streptomyces lydicus. It has the role of antimicrobial agent. It has the role of EC 2.7.7.6 (RNA polymerase) inhibitor. It has the role of bacterial metabolite.  It is also related to or classified as N-glycosyl compound .  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as enol . It is also related to or classified as spiro-epoxide, organic heterobicyclic compound, bridged compound, pyrrolidinone, cyclic ketal.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COCC(COP(=O)([O-])[O-])OC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)/C)/C)/C)C</smiles> is dianion of 2,3-bis-O-(geranylgeranyl)glycerol 1-phosphate; major species at pH 7.3. It is a conjugate base of a 2,3-bis-O-(geranylgeranyl)glycerol 1-phosphate.
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)C(=O)CCC(F)(F)F</smiles> is N-[[(3S,9R,10S)-16-(benzenesulfonamido)-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-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCC(C)C(\O)=C1/C(=O)OC(C)C(C)C1=O</smiles> is A pyrandione that is dihydro-2H-pyran-2,4(3H)-dione in which the hydrogens at positions 3, 5 and 6 are substituted by 1-hydroxy-2-methylbutylidene, methyl, and methyl groups, respectively. It is a natural product isolated from the fungus Fusarium fujikuroi. 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 polyketide . It is also related to or classified as enol . It is also related to or classified as pyrandione, beta-diketone.
The molecule <smiles>C[C@@H](C1=CC2=C(C=C1)OC(=N2)C3=CC=C(C=C3)F)C(=O)O</smiles> is a monocarboxylic acid that is propionic acid substituted at position 2 by a 2-(4-chlorophenyl)-1,3-benzoxazol-5-yl group (the S-enantiomer). Although it was shown to be effective in treatment of rheumatoid arthritis and osteoarthritis, the clinical use of flunoxaprofen was discontinued due to possible hepatotoxic side-effects. It has a role as a non-steroidal anti-inflammatory drug, a hepatotoxic agent, a protein kinase C agonist and an antirheumatic drug. It is a monocarboxylic acid, a member of 1,3-benzoxazoles and an organofluorine compound. It derives from a propionic acid.
The molecule <smiles>OC(=O)C[C@@H]1CC[C@H](N1)C(O)=O</smiles> is A L-proline derivative that is L-proline substituted at position 5 by a carboxymethyl group. It has the role of metabolite. It is a conjugate acid of (5S)-5-(carboxymethyl)-L-proline(1-). It is also related to or classified as dicarboxylic acid, L-proline derivative.
The molecule <smiles>CC(C)(C#N)C1=CC(=CC(=C1)CN2C=NC=N2)C(C)(C)C#N</smiles> is a 1,2,4-triazole compound having a 3,5-bis(2-cyano-2-propyl)benzyl group at the 1-position. It has a role as an antineoplastic agent and an EC 1.14.14.14 (aromatase) inhibitor. It is a member of triazoles and a nitrile.
The molecule <smiles>N#CCCc1ccccc1</smiles> is A nitrile that is propionitrile in which one of the methyl hydrogens has been replaced by a phenyl group. Its functional parent is acetonitrile. It is also related to or classified as nitrile . It is also related to or classified as benzenes.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCC(=O)O</smiles> is a very long-chain omega-6 fatty acid that is hexatriacontanoic acid having five double bonds located at positions 18, 21, 24, 27 and 30 (the 18Z,21Z,24Z,27Z,30Z-isomer). It is a hexatriacontapentaenoic acid and an omega-6 fatty acid. It is a conjugate acid of a (18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoate.
The molecule <smiles>C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N</smiles> is a sulfonamide consisting of pyridine with a 4-aminobenzenesulfonamido group at the 2-position. It has a role as an antiinfective agent, a dermatologic drug, a xenobiotic, an environmental contaminant and a drug allergen. It is a member of pyridines, a sulfonamide, a substituted aniline and a sulfonamide antibiotic. It derives from a sulfanilamide.
The molecule <smiles>CCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](O1)COC[C@@H](CN2C(=O)C3=CN=CC=C3)O</smiles> is 2-[(3R,6aR,8S,10aR)-3-hydroxy-1-[oxo(3-pyridinyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide. It is also related to or classified as pyridinemonocarboxylic acid, aromatic carboxylic acid.
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> is LSM-41873. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N(C23CN(C3)C(=O)C4CCC4)C(=O)CN(C)C)CO</smiles> is LSM-41867. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CN(C)C1=CC2=C(C=C1)NC3=C(S2)C=C(C=C3)N(C)C</smiles> is a member of the class of phenothiazines that is 10H-phenothiazine in which the ring hydrogens at positions 3 and 7 have been replaced by dimethylamino groups. It has a role as a fluorochrome, a bacterial xenobiotic metabolite, a rat metabolite and a mouse metabolite. It is a member of phenothiazines, an aromatic amine and a tertiary amino compound.
The molecule <smiles>CCCCCCCCCCCC(=O)O[C@H]1[C@@H](O[C@H]([C@@H]([C@@H]1O)OC(=O)/C=C/C2=CC=CC=C2)O[C@H]3[C@@H](O[C@H]([C@@H]([C@@H]3OC(=O)CCCCCCCCC)O)O[C@H]4[C@@H](O[C@@H]5[C@@H]([C@@H]4O)OC(=O)CCCCCCCCC[C@@H](O[C@H]6[C@H](O5)[C@H]([C@H]([C@H](O6)C)O)O)CCCCC)C)C)C</smiles> is a resin glycoside that is the tetrasaccharide derivative of jalapinolic acid. Isolated from Ipomoea batatas, it exhibits inhibitory activity against COX-1 and COX-2. It has a role as a metabolite, a cyclooxygenase 1 inhibitor and a cyclooxygenase 2 inhibitor. It is a resin glycoside, a tetrasaccharide derivative, a cinnamate ester, a macrocyclic lactone, a dodecanoate ester and a decanoate ester. It derives from a trans-cinnamic acid and a jalapinolic acid.
The molecule <smiles>C[C@H]1CC[C@@H](C[C@H]1O)C(=C)C</smiles> is the (1R,2S,5S)-stereoisomer of dihydrocarveol. It has a role as a fungal xenobiotic metabolite. It is an enantiomer of a (+)-neodihydrocarveol.
The molecule <smiles>C1CC(C1)CNC[C@@H]2[C@H]([C@H](N2C(=O)CC3=CN=CC=C3)CO)C4=CC=CC=C4</smiles> is 1-[(2S,3R,4S)-2-[(cyclobutylmethylamino)methyl]-4-(hydroxymethyl)-3-phenyl-1-azetidinyl]-2-(3-pyridinyl)ethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CN1CCC[C@@H]1C2=CN=CC=C2</smiles> is a 3-(1-methylpyrrolidin-2-yl)pyridine in which the chiral centre has R-configuration. It is a conjugate base of a (R)-nicotinium(1+). It is an enantiomer of a (S)-nicotine.
The molecule <smiles>[NH2+]1C[C@@H]([C@@H]([C@H]1C(=O)[O-])CC(=O)[O-])C(=C)C</smiles> is A dicarboxylate resulting from deprotonation of both carboxy groups of kainic acid, and protonation of its amine group. Major species at pH 7.3. It is also related to or classified as dicarboxylic acid monoanion.
The molecule <smiles>C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)NCC(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@@H]7CCCN7C(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]8CCCN8C(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC9=CNC=N9)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)N)N</smiles> is one of the primary forms of gastrin that is a 34-membered peptide consisting of Gln, Leu, Gly, Pro, Gln, Gly, Pro, Pro, His, Leu, Val, Ala, Asp, Pro, Ser, Lys, Lys, Gln, Gly, Pro, Trp, Leu, Glu, Glu, Glu, Glu, Glu, Ala, Tyr, Gly, Trp, Met, Asp and Phe residues joined in sequence.
The molecule <smiles>CC1=CC=CC=C1S(=O)(=O)N2CCCCN3[C@H](C2)[C@@H]([C@H]3CO)C4=CC=C(C=C4)C#CCN(C)C</smiles> is [(8S,9S,10S)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1C(OP(=O)(O1)[O-])CO</smiles> is conjugate base of glycerol 1,2-cyclic phosphate; major species at pH 7.3. It is a conjugate base of a glycerol 1,2-cyclic phosphate.
The molecule <smiles>CC(C)NC(=O)N1[C@H]([C@@H]([C@@H]1CO)C2=CC=CC=C2)CN(C(C)C)C(=O)COC</smiles> is (2R,3S,4R)-2-(hydroxymethyl)-4-[[(2-methoxy-1-oxoethyl)-propan-2-ylamino]methyl]-3-phenyl-N-propan-2-yl-1-azetidinecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=CC=C(C=C4)F</smiles> is LSM-41885. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCCC(C=C)O</smiles> is an alkenyl alcohol with a structure based on a C8 unbranched chain with the hydroxy group at C-2 and unsaturation at C-1-C-2. It has a role as an insect attractant, a volatile oil component and a fungal metabolite. It is an alkenyl alcohol and a fatty alcohol. It derives from a hydride of an oct-1-ene.
The molecule <smiles>O[C@@H]1[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1O</smiles> is A galloyl-beta-D-glucose compound having the galloyl groups in the 1-, 2- and 6-positions. Its functional parent is beta-D-glucose. Its functional parent is gallic acid. It is also related to or classified as galloyl beta-D-glucose, gallate ester.
The molecule <smiles>C1=CC(=CC=C1/C=C/C(=O)O[C@@H]([C@H](C(=O)O)O)C(=O)O)O</smiles> is a cinnamate ester obtained by formal condensation of the carboxy group of trans-coumaric acid with one of the hydroxy groups of meso-tartaric acid. It has a role as a metabolite. It derives from a meso-tartaric acid and a trans-4-coumaric acid.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO)C)CN(C)CC5CC5</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3R,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]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]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CO[C@H](CO)[C@@H]1[C@@H]([C@@H](C[C@@](O1)(C(=O)O)OCC=C)O)O</smiles> is the carbohydrate acid derivative that is the allyl glycoside of 7-O-methyl-Kdo. It is a carbohydrate acid derivative and a glycoside. It is a conjugate acid of an (allyl 3-deoxy-7-O-methyl-alpha-D-manno-oct-2-ulopyranosid)onate.
The molecule <smiles>CCC(=O)N1[C@H]([C@H](C12CN(C2)CC3=CC=CC=C3Cl)C4=CC=CC=C4)CO</smiles> is 1-[(2R,3R)-6-[(2-chlorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-1-propanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1=CC2=C(C=C1O)C3=C(O2)C=C(C=C3)Cl</smiles> is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by a chloro group at position 7 and a hydroxy group at position 2. It is a member of dibenzofurans, a member of phenols and an organochlorine compound. It derives from a hydride of a dibenzofuran.
The molecule <smiles>CSCC[C@@H](C(=O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)N</smiles> is an L-methionine derivative that is the ester obtained by formal condensation of the carboxy group of L-methionine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-methionine derivative, an alpha-amino acid ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.
The molecule <smiles>C1=CC=C(C=C1)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O</smiles> is a phenol having a hydroxymethyl group at C-2 and a 1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl group at C-4; derivative of phenylethanolamine. It is a member of phenols, an ether, a secondary alcohol, a primary alcohol and a secondary amino compound. It derives from a phenylethanolamine.
The molecule <smiles>CC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O</smiles> is A L-glutamine derivative that is L-glutamine substituted by a 1-[(carboxymethyl)amino]-1-oxobutan-2-yl at the terminal amino nitrogen atom. It has the role of biomarker. It has the role of human metabolite. It is a conjugate acid of Ophthalmate. It is also related to or classified as L-glutamine derivative.
The molecule <smiles>C(CC(C(=O)O)N)C(CN)O</smiles> is a hydroxylysine that is lysine substituted by a hydroxy group at position 5. It is a conjugate base of a 5-hydroxylysinium. It is a conjugate acid of a 5-hydroxylysinate.
The molecule <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)CC5=CN=CC=C5</smiles> is (6S,7R,8S)-7-[4-(2-cyclohexylethynyl)phenyl]-8-(hydroxymethyl)-4-[1-oxo-2-(3-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)(O)O</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as oleoyl and pentadecanoyl respectively. It derives from an oleic acid and a pentadecanoic acid. It is a conjugate acid of a 1-oleoyl-2-pentadecanoyl-sn-glycero-3-phosphate(2-).
The molecule <smiles>C1CC1CC(=O)N2CC3(C2)[C@@H]([C@@H](N3CC4=CC=CC=N4)CO)C5=CC=CC=C5</smiles> is 2-cyclopropyl-1-[(2R,3R)-2-(hydroxymethyl)-3-phenyl-1-(2-pyridinylmethyl)-1,6-diazaspiro[3.3]heptan-6-yl]ethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1[C@H]([C@@H]([C@H](C1=O)C/C=C\\CCCC(=O)O)/C=C/[C@H](CCC2=CC=CC=C2)O)O</smiles> is a prostanoid that is 18,19,20-trinor-prostaglandin E2 in which one of the terminal methyl hydrogens has been replaced by a phenyl group. It has a role as a human metabolite and a prostaglandin receptor agonist. It is a prostanoid, an alicyclic ketone, a beta-hydroxy ketone, a secondary alcohol, an oxo monocarboxylic acid, a hydroxy monocarboxylic acid and an olefinic compound.
The molecule <smiles>CCCSSCCC</smiles> is an organic disulfide where the alkyl groups specified are propyl. It is a component of the essential oils obtained from Allium. It has the role of plant metabolite. It is also related to or classified as organic disulfide .
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCC/C=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 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-CoA.
The molecule <smiles>C1=C(N(C=N1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)NC(=O)[O-]</smiles> is trianion of 5-carboxyamino-1-(5-phospho-D-ribosyl)imidazole arising from deprotonation of phosphate and carbamic acid functions. It is a conjugate base of a 5-carboxyamino-1-(5-phospho-D-ribosyl)imidazole.
The molecule <smiles>CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(O2)C(=C(C=C3O)O)C(C)(C)C=C)O)O)C</smiles> is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 2, 3, 6 and 8, an isoprenyl group at position 1 and a 2-methylbut-3-en-2-yl group at position 5. It is isolated from the root barks of Cudrania tricuspidata and exhibits cytotoxicity towards human cancer cell lines. It has a role as a metabolite, an antineoplastic agent, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and an anti-inflammatory agent. It is a member of xanthones and a polyphenol.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO)C)CN(C)CC5CC5</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3R,9S,10R)-9-[[cyclopropylmethyl(methyl)amino]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]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC(=O)OC)C(=O)OC</smiles> is a piperidinecarboxylate ester that is methyl piperidine-4-carboxylate in which the hydrogen attached to the nitrogen is substituted by a 3-methoxy-3-oxopropyl group and the hydrogen at position 4 is substituted the nitrogen of N-propanoylaniline. It has a role as a mu-opioid receptor agonist, an opioid analgesic, an intravenous anaesthetic and a sedative. It is an anilide, a piperidinecarboxylate ester, a monocarboxylic acid amide and an alpha-amino acid ester.
The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]2[C@@H](C[C@@](C[C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)(C(=O)OC)O)O)O</smiles> is an alkyl caffeate ester obtained by the formal condensation of hydroxy groups at positions 3 and 4 of methylquinate with two molecules of trans-caffeic acid respectively. It has a role as a plant metabolite. It is an alkyl caffeate ester, a quinic acid and a methyl ester. It derives from a trans-caffeic acid and a (-)-quinic acid.
The molecule <smiles>COC1=CC=CC(=C1N)C2=CC(=O)C3=CC=CC=C3O2</smiles> is a member of the class of monomethoxyflavones that is 3'-methoxyflavone bearing an additional amino substituent at position 2' It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a monomethoxyflavone and an aromatic amine.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=CC=C4</smiles> is 1-[(3S,9S,10S)-9-[[benzenesulfonyl(methyl)amino]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]-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>C[C@@H](O)[C@H](N1[C@H](O)CC[C@H](N)C1=O)C(O)=O</smiles> is A piperidone that consists of 3-hydroxybutanoic acid substituted at position 2 by a 3-amino-6-hydroxy-2-oxopiperidin1-yl group. Its functional parent is butyric acid. It is also related to or classified as monocarboxylic acid, aminopiperidine, piperidones, hydroxypiperidine.
The molecule <smiles>C/C/1=C\\C=C(/CCC2=C[C@@H](C/C(=C/CC1)/C)OC2=O)\\C(=C)C</smiles> is a cembrane diterpenoid isolated from the leaves of Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone and a macrocycle.
The molecule <smiles>[H][C@]1(O[C@@H](C)[C@@H](O)[C@@H](NC)[C@H]1O)O[C@H]1CCCCCC[C@H](CC)CCCNC(=O)[C@@H]1C</smiles> is A lactam that is 4-hydroxyazacyclotetradecan-2-one substituted by an ethyl group at position 11, a methyl group at position 3 and a 3,6-dideoxy-3-(methylamino)-alpha-L-talopyranosyl moiety at position 4 via a glycosyl linkage (the 3R,4S,11S stereoisomer). It is isolated from the fermentation broth of Nonomuraea turkmeniaca MA7364 and exhibits anthelminthic activity. It has the role of metabolite. It has the role of anthelminthic drug. Its functional parent is fluvirucin A1. It is also related to or classified as lactam .  It is also related to or classified as macrocycle . It is also related to or classified as aminoglycoside.
The molecule <smiles>O1[C@@H](OC=2C=C([C@H]3OC=4C(C[C@H]3O)=C(O)C=C(O)C4)C=CC2O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O</smiles> is epicatechin-3'-glucuronide. Its functional parent is (-)-epicatechin. It is also related to or classified as beta-D-glucosiduronic acid, flavonoids.
The molecule <smiles>CC1=NN=C(N1C2C[C@H]3CC[C@@H](C2)N3CC[C@@H](C4=CC=CC=C4)NC(=O)C5CCC(CC5)(F)F)C(C)C</smiles> is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 4,4-difluorocyclohexanecarboxylic acid and the primary amino group of (1S)-3-[(3-exo)-3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]oct-8-yl]-1-phenylpropylamine. An antiretroviral drug, it prevents the interaction of HIV-1 gp120 and chemokine receptor 5 (CCR5) necessary for CCR5-tropic HIV-1 to enter cells. It has a role as an antiviral drug, a chemokine receptor 5 antagonist and a HIV fusion inhibitor. It is an azabicycloalkane, an organofluorine compound, a member of triazoles and a monocarboxylic acid amide.
The molecule <smiles>[H][C@]1(C(=O)NCCCCNC(=O)c2ccccc2)[C@]([H])(c2ccccc2)[C@@]2(Oc3cc(OC)cc(OC)c3[C@@]1(O)[C@H]2O)c1ccc(OC)cc1</smiles> is A flavagline with a cyclopenta[bc]benzopyran skeleton isolated from the leaves of Aglaia forbesii. It exhibits antitubercular and antiviral activity. It has the role of antiviral agent. It has the role of metabolite. It has the role of antitubercular agent.  It is also related to or classified as tertiary alcohol . It is also related to or classified as secondary alcohol . It is also related to or classified as benzamides, bridged compound, methoxybenzenes, flavagline.
The molecule <smiles>CO[C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)OC[C@@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)OC[C@@H]5[C@@H]([C@@H]([C@H](C(O5)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O</smiles> is a pentasaccharide derivative composed of a 4-O-methyl-beta-D-glucuronic acid (at the non-reducing end) and four beta-D-galactose units all joined via (1->6)-linkages.
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)C)C</smiles> is 1-[(4S,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-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>[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)C[C@]1(OC(=O)C\C=C\C=C\CCCC)[C@@]2([H])C1(C)C</smiles> is A phorbol ester that consists of 12-deoxyphorbol esterified at position 13 by deca-3,5-dienoic acid (the 3E,5E stereoisomer). It is obtained from the leaves and stems of Excoecaria agallocha and exhibits anti-HIV activity. It has the role of metabolite. It has the role of anti-HIV agent. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as primary alcohol .  It is also related to or classified as tertiary alcohol . It is also related to or classified as phorbol ester.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)CC4=CC=CC=C4F</smiles> is 1-(2-fluorophenyl)-3-[(4R,7R,8S)-5-[(2-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.