mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>COc1cc(O)c2c(c1)oc(cc2=O)-c1cc(OC)c(OC)cc1OC</smiles> is A monohydroxyflavone that is flavone with a hydroxy substituent at position 5 and methoxy groups at positions 7, 2', 4' and 5'. Isolated from Calliandra californica, it exhibits antibacterial activity. It has the role of metabolite. It has the role of antibacterial agent. It is also related to or classified as monohydroxyflavone, tetramethoxyflavone.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC(=CC=C3)F</smiles> is N-[(4R,7R,8R)-5-[(3-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]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)CCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])[O-])[NH3+])O</smiles> is an anionic phospholipid that is the conjugate base of 15-methylhexadecasphing-4-enine, having an anionic phosphate group and a protonated amino group; major species at pH 7.3. It is a conjugate base of a 15-methylhexadecasphing-4-enine 1-phosphate.
The molecule <smiles>C(CCC(=O)[O-])C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by deprotonation of the two carboxy groups of (5Z,8Z,11Z,14Z)-icosatetraenedioic acid; major species at pH 7.3. It is a conjugate base of a (5Z,8Z,11Z,14Z)-icosatetraenedioic acid.
The molecule <smiles>C[C@@H]1CC[C@]2([C@H]([C@]1(C)CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)CCC=C2C)C</smiles> is the O-diphospho derivative of terpentedienol. It is a diterpenyl phosphate and a member of octahydronaphthalenes. It is a conjugate acid of a terpentedienyl diphosphate(3-). It derives from a hydride of a terpentetriene.
The molecule <smiles>C[C@]12CC[C@H]3C(=CC(=O)[C@]4([C@@]3(C[C@@H]([C@@H](C4)O)O)C)O)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O</smiles> is a 2beta-hydroxy steroid, a 3beta-hydroxy steroid, a 14alpha-hydroxy steroid, a 20-hydroxy steroid, a 22-hydroxy steroid, a 26-hydroxy steroid, a 6-oxo steroid, a 5beta-hydroxy steroid, a tertiary alpha-hydroxy ketone and a phytoecdysteroid.
The molecule <smiles>CCCCC\C=C/C=C/C(O)C\C=C/C\C=C/C\C=C/CCCCC(O)=O</smiles> is an oxylipin that is the 15-hydoxy derivative of (6Z,9Z,12Z,16E,18Z)-tetracosa-6,9,12,16,18-pentaenoic acid. Isolated from soft cora Sinularia numerosa, it exhibits anti-angiogenic activity. It has the role of metabolite. It has the role of angiogenesis modulating agent. It is also related to or classified as long-chain fatty acid .  It is also related to or classified as secondary alcohol . It is also related to or classified as polyunsaturated fatty acid, oxylipin.
The molecule <smiles>CCOC(=O)C1=CN2C(=CC(=O)N2)N=C1C</smiles> is a member of the class of pyrazolopyrimidines that is pyrazophos in which the the thiophosphate group has been hydrolysed to the corresponding hydroxy group. The active fungicide of the profungicide pyrazophos. It has a role as an antifungal agrochemical, an insecticide, a phospholipid biosynthesis inhibitor and a fungicide. It is an ethyl ester, a pyrazolopyrimidine and an organic hydroxy compound.
The molecule <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@@H]1O)CO[C@@H]2O[C@@H]([C@H](O)[C@H](O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C)[C@H]2O)CO</smiles> is A trisaccharide consisting of alpha-L-fucopyranose and two beta-D-galactopyranose residues joined in sequence by (1->3) and (1->6) glycosidic bonds. Its functional parent is alpha-L-fucose. Its functional parent is beta-(1->6)-galactobiose. It is also related to or classified as trisaccharide.
The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NCC(=O)[O-])OO</smiles> is a monocarboxylic acid anion that is the conjugate base of N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]glycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]glycine.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 24 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
The molecule <smiles>CC\C=C/C\C=C/C=C/C(O)CCCCCCCC(=O)OC</smiles> is A fatty acid methyl ester isolated from leaves and twigs of Ehretia dicksonii. It exhibits anti-inflammatory and inhibition of lipoxygenase activities. It has the role of metabolite. It has the role of lipoxygenase inhibitor. It has the role of anti-inflammatory agent. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>C([C@H](C(=O)[O-])N)[Se]</smiles> is a selenocysteinate(1-). It is a conjugate base of a D-selenocysteine. It is a conjugate acid of a D-selenocysteinate(2-). It is an enantiomer of a L-selenocysteinate(1-).
The molecule <smiles>[H][C@]12CC(C)(C)[C@]1([H])CC\C(C)=C\CCC2=C</smiles> is A beta-caryophyllene in which the stereocentre adjacent to the exocyclic double bond has S configuration while the remaining stereocentre has R configuration. It is the most commonly occurring form of beta-caryophyllene, occurring in many essential oils, particularly oil of cloves. It has the role of insect attractant. It has the role of metabolite. It has the role of non-steroidal anti-inflammatory drug. It has the role of fragrance. It is also related to or classified as beta-caryophyllene .
The molecule <smiles>CC[C@@H]1[C@@H]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@H]([C@H]([C@@H](O2)C)O)OC)C)O)(C)O)C)C)O)C</smiles> is a macrolide that is erythronolide B having a 2,6-dideoxy-3-O-methyl-alpha-Larabino-hexopyranosyl (alpha-L-oleandrosyl) residue attached at position 3. It has a role as a metabolite. It is a glycoside, a macrolide and a monosaccharide derivative. It derives from an erythronolide B.
The molecule <smiles>CN(C)C(=O)C1=CC(=CC=C1)NS(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC</smiles> is an N-sulfonylurea and sulfuric amide resulting from the formal condensation of sulfuric acid with the primary amino group of 1-(4,6-dimethoxypyrimidin-2-yl)urea and with the primary amino group of 3-amino-N,N-dimethylbenzamide (1 mol eq. of each). An acetolactate synthase inhibitor, it is used as a pre- and post-emergent herbicide for the treatment of grasses and broad-leaved weeds in rice crops. It has a role as an EC 2.2.1.6 (acetolactate synthase) inhibitor and a herbicide. It is a tertiary carboxamide, a sulfuric amide, a N-sulfonylurea and an aromatic ether.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=C3</smiles> is N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(phenylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OCCC(=O)CCc1ccccc1</smiles> is A beta-hydroxy ketone that is pentan-3-one with a hydroxy group at position 1 and a phenyl group at position 5. Isolated from the edible mushroom Mycoleptodonoides aitchisonii, it exhibits protective activity against endoplasmic reticulum (ER) stress-dependent cell death. It has the role of metabolite. It has the role of neuroprotective agent. It is also related to or classified as primary alcohol . It is also related to or classified as beta-hydroxy ketone.
The molecule <smiles>C[C@H]1C/C=C\\C(=O)[C@H]([C@H](C/C=C/C2=C(C(=CC(=C2)OC)O)C(=O)O1)O)O</smiles> is a macrolide that is the 7-oxo derivative of zeaenol (the 5Z stereoisomer). Isolated from Fungi, it exhibits cytotoxic, antibacterial and inhibitory activity against NF-kappaB. It has a role as a metabolite, an antibacterial agent, an antineoplastic agent and a NF-kappaB inhibitor. It is an aromatic ether, a macrolide, a member of phenols, a secondary alcohol and a secondary alpha-hydroxy ketone.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CC(=O)N)N</smiles> is a tetrapeptide composed of L-asparagine, L-tryptophan, L-aspartic acid and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-asparagine, a L-tryptophan, a L-aspartic acid and a L-serine.
The molecule <smiles>COc1ccc2CC[C@H](Oc2c1OC)c1cc(OC)c(OC)c(OC)c1O</smiles> is A methoxyflavan that consists of (2S)-flavan substituted by hydroxy group at position 2' and methoxy groups at positions 7, 8, 3', 4' and 5'. Isolated from the roots of  Muntingia calabura, it exhibits anticancer activity. It has the role of antineoplastic agent. It has the role of plant metabolite. It is also related to or classified as hydroxyflavan, methoxyflavan.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> is N-[(4S,7S,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxybenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=CCC1=C(C=CC(=C1)C(=O)O)O)C</smiles> is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid bearing an additional dimethylallyl substituent at position 3. It has a role as a plant metabolite. It is a conjugate acid of a 3-dimethylallyl-4-hydroxybenzoate.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)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)O[C@]5([C@H]([C@@H]([C@H](O5)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O)O)O)O</smiles> is a pentasaccharide that is stachiose which has an additional unit of alpha-D-galactopyranose attached by a 1->6 glycosidic linkage to the terminal galactosyl residue. It is a pentasaccharide and a raffinose family oligosaccharide. It derives from a stachyose.
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[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]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino heptasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc in which the mannosyl group is substituted at position 3 by a beta-D-GlcNAc-(1->2)-alpha-D-Man group and at position 6 by an alpha-D-Man residue, while the D-GlcNAc residue at the reducing end is substituted at position 6 by an alpha-L-Fuc residue. It is also related to or classified as beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-GlcpNAc-(1->4)-[alpha-L-Fucp-(1->6)]-D-GlcpNAc . It is also related to or classified as glucosamine oligosaccharide, amino sugar, amino heptasaccharide.
The molecule <smiles>CC(=O)OC(C)(C)[C@H]1CC[C@@](C)(OO)C=C1</smiles> is A p-menthane monoterpenoid that is p-menth-2-ene substituted by a hydroperoxy group at position 1 and an acetyloxy group at position 8 (the 1R,4S stereoisomer). Isolated from the leaves of Laurus nobilis, it exhibits trypanocidal activity. It has the role of metabolite. It has the role of trypanocidal drug.  It is also related to or classified as peroxol . It is also related to or classified as acetate ester . It is also related to or classified as p-menthane monoterpenoid.
The molecule <smiles>CC(C)[C@@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N3CCC[C@H]3C(=O)O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC7=CC=CC=C7)NC(=O)[C@H](CC8=CN=CN8)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](CC9=CC=C(C=C9)O)NC(=O)[C@H](CO)N</smiles> is a synthetic peptide that is identical to the 24-amino acid segment at the N-terminal of adrenocorticotropic hormone (corticotropin). A segment similar in all species, it contains the biological activity that stimulates production of corticosteroids in the adrenal cortex. It is used diagnostically to investigate adrenocortical insufficiency. It has a role as a diagnostic agent.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CC/C=C/C(=O)O)O)OC(=O)C2=CNC3=CC=CC=C32</smiles> is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (2E,6R)-6-hydroxyhept-2-enoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an ascr#7 and a (2E,6R)-6-hydroxyhept-2-enoic acid.
The molecule <smiles>O1[C@](O[C@@H]2[C@@H](NC(=O)C)C(O[C@@H]([C@@H]2O)CO)O)(C[C@H](O)[C@@H](NC(=O)C)[C@@H]1[C@H](O)[C@H](O)CO)C(O)=O</smiles> is an aminodisaccharide consisting of N-acetylneuraminic acid and 2-acetamido-2-deoxy-D-galactopyranose joined in sequence by a (2->3) glycosidic bond. It is also related to or classified as acetamides, amino disaccharide, monocarboxylic acid, neuraminic acids.
The molecule <smiles>COc1cc(CC\C=C\C(=O)CCc2ccccc2)ccc1O</smiles> is an enone that is 4E-heptene-3-one substituted by a 4-hydroxy-3-methoxyphenyl group at position 7 and a phenyl group at position 1. Isolated from Alpinia officinarum, it exhibits antineoplastic activity. It has the role of antineoplastic agent. It has the role of plant metabolite. It is also related to or classified as guaiacols . It is also related to or classified as enone .
The molecule <smiles>C1(CCCCCCCC(=O)O)C(CCCCCCCCO)O1</smiles> is an epoxy fatty acid that is 9,10-epoxyoctadecanoic acid (9,10-epoxystearic acid) carrying an additional hydroxy substituent at position 18. It has the role of plant metabolite. Its functional parent is 9,10-epoxyoctadecanoic acid. It is a conjugate acid of 9,10-epoxy-18-hydroxyoctadecanoate. It is also related to or classified as omega-hydroxy-long-chain fatty acid . It is also related to or classified as hydroxyoctadecanoic acid, epoxy fatty acid.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 4-chloro-N-[(4S,7S,8R)-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]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> is the dianion resulting from the removal of two protons from the diphosphate group of N-acetyl-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)[O-])O)O)O)O</smiles> is the conjugate base of alpha,alpha-trehalose-2-sulfate arising from deprotonation of the sulfate group. It derives from an alpha,alpha-trehalose. It is a conjugate base of an alpha,alpha-trehalose-2-sulfate.
The molecule <smiles>C1=C(C(=O)C(=CN1CC(=O)O)I)I</smiles> is a 4-pyridone in which the pyridone is iodo-substituted at C-3 and -5 and has a carboxymethyl substituent on nitrogen; used as a radiocontrast agent urography. It has a role as a radioopaque medium. It is a member of 4-pyridones, a monocarboxylic acid and an organoiodine compound.
The molecule <smiles>C([C@@H]([C@H](C(=O)[C@@H](C(=O)[O-])O)O)O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion that is a trianion arising from deprotonation of the phosphate and carboxylic acid functions of 3-dehydro-L-gulonic acid 6-phosphate. It is a carbohydrate acid derivative anion, a monocarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a 3-dehydro-L-gulonic acid 6-phosphate.
The molecule <smiles>COc1cc(CCC(=O)CCCCc2ccccc2)ccc1O</smiles> is A ketone that is heptan-3-one substituted by a 4-hydroxy-3-methoxyphenyl group at position 1 and a phenyl group at position 7. Isolated from in Alpinia oxyphylla, it exhibits antineoplastic and inhibitory activities against COX-1, COX-2 and NO synthase. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of cyclooxygenase 2 inhibitor. It has the role of cyclooxygenase 1 inhibitor. It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is also related to or classified as ketone .  It is also related to or classified as phenols . It is also related to or classified as monomethoxybenzene.
The molecule <smiles>Cl[Pd-2](Cl)(Cl)(Cl)(Cl)Cl</smiles> is a perchlorometallate anion having six chlorines and palladium(IV) as the metal component. It is a perchlorometallate anion and a palladium coordination entity.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCC3=CC=CC=C3)O)O)O)O)O)O</smiles> is a 6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranoside in which the anomeric substituent is specified as benzyl. It has a role as a Camellia sinensis metabolite. It derives from a benzyl alcohol.
The molecule <smiles>C(CO)N(CCO)CCO</smiles> is a tertiary amino compound that is ammonia in which each of the hydrogens is substituted by a 2-hydroxyethyl group. It has a role as a buffer and a surfactant. It is a tertiary amino compound, a triol and an amino alcohol. It derives from a triethylamine. It is a conjugate base of a triethanolammonium.
The molecule <smiles>COc1cc(ccc1O)-c1cc(=O)c2c(O)cc([O-])cc2o1</smiles> is A flavonoid oxoanion that is the conjugate base of 4',5,7-trihydroxy-3'-methoxyflavone arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3</smiles> is N-[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-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 <smiles>CO[C@H](CCc1ccc(O)c(OC)c1)CC(=O)CCc1ccccc1</smiles> is A ketone that is heptan-3-one substituted by a 4-hydroxy-3-methoxyphenyl group at position 7, a methoxy group at position 5 and a phenyl group at position 1. Isolated from Alpinia officinarum, it exhibits antineoplastic and inhibitory activity against prostaglandin biosynthesis. It has the role of antineoplastic agent. It has the role of prostaglandin antagonist. It has the role of plant metabolite. It is also related to or classified as guaiacols . It is also related to or classified as ketone .
The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C([O-])=O</smiles> is A tripeptide zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of Tyr-Ile-Leu. Major microspecies at pH 7.3. It is also related to or classified as tripeptide zwitterion .
The molecule <smiles>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)NC(C)C</smiles> is N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CN(C)C(=O)C(CC[NH+]1CCC(CC1)(C2=CC=C(C=C2)Cl)O)(C3=CC=CC=C3)C4=CC=CC=C4</smiles> is an organic cation obtained by protonation of the tertiary amino function of loperamide. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a loperamide.
The molecule <smiles>C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)NCN5CCN(CC5)CCO)N(C)C)O.CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)COC3=CC=CC=C3)C(=O)O)C</smiles> is a penicillinate salt obtained by combining equimolar amounts of phenoxymethylpenicillin and pipacycline. It has a role as an antimicrobial agent. It contains a phenoxymethylpenicillin(1-) and a pipacycline(1+).
The molecule <smiles>COc1cc(O)c2C(=O)C[C@H](Oc2c1\C=C\C(C)=O)c1ccccc1</smiles> is A monohydroxyflavanone that is (2S)-flavanone substituted by a hydroxy group at position 5, a methoxy group at position 7 and a (1E)-3-oxobut-1-en-1-yl group at position 8. Isolated from  Tephrosia toxicaria, it exhibits anti-cancerous activity. It has the role of metabolite. It has the role of antineoplastic agent. Its functional parent is (2S)-flavanone.   It is also related to or classified as enone . It is also related to or classified as monomethoxyflavanone, monohydroxyflavanone, methyl ketone, aromatic ketone.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C</smiles> is N-[(4S,7S,8S)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-fluorobenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCC/C=C/C(=O)N[C@H]1C[C@@]2([C@H]([C@@H](C=CC2=O)Cl)O[C@H]1O)O</smiles> is an organic heterobicyclic compound that is a lactol isolated from the entomopathogenic fungus Isaria tenuipes and exhibits antimalarial and antineoplastic activities. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is a lactol, an organochlorine compound, an organic heterobicyclic compound, an enamide, an enone, a tertiary alpha-hydroxy ketone and a secondary carboxamide. It derives from a trans-2-dodecenoic acid.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C</smiles> is 1-[(4S,7S,8R)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)Cl)CC(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of lonazolac, obtained by deprotonation of the carboxy group. It is a conjugate base of a lonazolac.
The molecule <smiles>CC1=C(C(=O)N(N1)C2=CC(=C(C=C2Cl)S(=O)(=O)O)Cl)N=NC3=CC=C(C=C3)S(=O)(=O)O</smiles> is an arenesulfonic acid that is 2,5-dichloro-4-(pyrazol-1-yl)benzene-1-sulfonic acid in which the pyrazole ring is substituted by methyl, (4-sulfophenyl)diazenyl and hydroxy groups at positions 3, 4, and 5 respctively. The disodium salt is the biological stain 'lissamine fast yellow'. It has a role as an allergen, a food colouring and a histological dye. It is a member of azobenzenes, a member of pyrazoles, a dichlorobenzene, a heteroaryl hydroxy compound and an arenesulfonic acid. It is a conjugate acid of a lissamine fast yellow(2-).
The molecule <smiles>C([C@@H](C(=O)O)N=C(N)N)C(=O)O</smiles> is an aspartic acid derivative comprising L-aspartic acid carrying an N-amidino substituent. It is a L-aspartic acid derivative and a N-amidinoaspartic acid. It is a conjugate acid of a N-amidino-L-aspartate(1-) and a N-amidino-L-aspartate(2-).