mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C=1C=C(C=C2C1C(C(=N2)O)=O)CC=C(C)C</smiles> is 6-(3'-methylbuten-2-yl)isatin. It has the role of bacterial metabolite. Its functional parent is isatin. It is also related to or classified as indoledione.
The molecule <smiles>[H]C(=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)C([O-])=O</smiles> is A monocarboxylic acid anion that is the is conjugate base of 4-O-beta-D-glucosyl-4-coumaric acid. Its functional parent is 4-coumarate. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CC(CC1=CC=CC=C1OC)NC.Cl</smiles> is the hydrochloride salt of methoxyphenamine, a beta-adrenergic receptor agonist that regulates norephinephrine and ephinephrinein concentrations. It is a member of amphetamines and a hydrochloride. It contains a methoxyphenamine.
The molecule <smiles>OC[C@H](O)[C@H](O)[C@H](O)CO</smiles> is A pentitol (five-carbon sugar alcohol) having meso-configuration, being derived from ribose by reduction of the carbonyl group. It occurs naturally in the plant Adonis vernalis. It has the role of plant metabolite. It has the role of human metabolite. It has the role of Daphnia magna metabolite. It is also related to or classified as pentitol .
The molecule <smiles>C(CNC1=C(C(NC(N1)=O)=O)/N=C/C(=O)C)CCCO</smiles> is A nucleobase analogue that is uracil substituted with a (5-hydroxypentyl)amino group at position 6 and an (E)-(2-oxopropylidene)amino group at position 5; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has the role of epitope. Its functional parent is uracil. It is also related to or classified as pyrimidone, nucleobase analogue.
The molecule <smiles>COC=1C=C(C=CC1O)\C(\[H])=C(/[H])\C(NC2=C(CCC2=O)O)=O</smiles> is (E)-N-(3-hydroxy-1-oxocyclopent-2-en-2-yl)-3-(4-hydroxy-3-methoxyphenyl) propenamide. It has the role of bacterial metabolite. It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as cyclic ketone.
The molecule <smiles>[O-]C(=O)CC1(Cl)OC(=O)C=C1</smiles> is the conjugate base of (2-chloro-5-oxo-2,5-dihydro-2-furyl)acetic acid; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>[B]</smiles> is boron atom. It has the role of micronutrient.  It is also related to or classified as nonmetal atom . It is also related to or classified as metalloid atom, boron group element atom.
The molecule <smiles>COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O</smiles> is a glycosyloxyflavone that is isorhamnetin substituted at position 3 by a beta-D-glucosyl residue. It has a role as a metabolite. It is a monosaccharide derivative, a glycosyloxyflavone, a monomethoxyflavone, a trihydroxyflavone and a beta-D-glucoside. It derives from an isorhamnetin and a beta-D-glucose.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO</smiles> is 4-fluoro-N-[[(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]-N-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1[C@@H]([C@](O[C@@](C1)([C@@H](C(O)=O)C)[H])([C@H]([C@H]([C@H]([C@H]([C@H]([C@@H](CC/C=C/[C@H]([C@H](/C(=C/[C@@H](CC=C)C)/C)O)C)O)C)O)C)O)C)[H])C</smiles> is 24-dehydrozincophorin. It has the role of ionophore. It has the role of bacterial metabolite. It is also related to or classified as pyrans.
The molecule <smiles>OC1=C(O)C=CC1=O</smiles> is 2,3-Dihydroxy-2,4-cyclopentadien-1-one. It is also related to or classified as enol . It is also related to or classified as enone .
The molecule <smiles>P(OC[C@@H](CO/C=C\CCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(=O)(OCC[NH3+])[O-]</smiles> is A 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alkenyl and acyl groups are specified as (1Z)-octadecenyl and linoleoyl respectively. It has the role of mouse metabolite. It is also related to or classified as 1-O-(1Z-octadecenyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion . It is also related to or classified as 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion .
The molecule <smiles>C1CN2CC3=C(C[C@H]2C4=CC5=C(C=C41)OCO5)C=CC6=C3OCO6</smiles> is a berberine alkaloid isolated from the plants of the family papaveraceae. It has a role as a plant metabolite. It is an organic heterohexacyclic compound and a berberine alkaloid.
The molecule <smiles>O(C(=O)CCCCCCCCCC=CCCCCCCCC)C</smiles> is Methyl 11-eicosenoate. It is also related to or classified as fatty acid methyl ester .
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)CC=O</smiles> is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxopropanoyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)N=N2)[C@@H](C)CO</smiles> is 1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C=1C2=C(C(=CC1)O)C(CC(O2)C=3C=CC(=CC3)OS([O-])(=O)[O-])=O</smiles> is 5,4'-dihydroxyflavone-4'-sulfate(2-). It has the role of bacterial metabolite. It is also related to or classified as hydroxyflavone sulfate.
The molecule <smiles>C(=O)C(=O)[O-].[Na+]</smiles> is an organic sodium salt that is the monosodium salt of glyoxylic acid. It has a role as a Saccharomyces cerevisiae metabolite, a human metabolite, a mouse metabolite and an Escherichia coli metabolite. It contains a glyoxylate.
The molecule <smiles>S(OCCCCCCCCCCCCCCCCCC)(O)(=O)=O</smiles> is Sulfuric acid, monooctadecyl ester. It is also related to or classified as sulfuric ester .
The molecule <smiles>[C@@]12(C3=CC=C[C@@H](CC(=CC[C@]4(O[C@@]5(C[C@H](C4)OC([C@]1([H])C=C(C)[C@H]([C@@]2([H])OC3)O)=O)O[C@@H]([C@H](CC5)C)C(C)C)[H])C)C)O</smiles> is A milbemycin originally isolated from Streptomyces hygroscopicus with formula C33H48O7 that has insecticidal and anthelmintic proerties. It has the role of insecticide. It has the role of nematicide. It has the role of anthelminthic drug. It is also related to or classified as milbemycin .
The molecule <smiles>OCC1(OP(O)(O)=O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O</smiles> is A ketohexose bisphosphate that is D-fructofuranose carrying phosphate groups at positions 2 and 6. Its functional parent is D-fructofuranose. It is also related to or classified as ketohexose bisphosphate.
The molecule <smiles>COc1cccc2[nH]cc(CC(S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=NOS([O-])(=O)=O)c12</smiles> is an indolylmethylglucosinolate that is the conjugate base of 4-methoxyglucobrassicin, obtained by deprotonation of the sulfo group. It is also related to or classified as indolylmethylglucosinolate .
The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate in which the phosphatidyl acyl groups at postions 1 and 2 are specified as heptadecanoyl and lauroyl respectively. It is a 1-acyl-2-dodecanoyl-sn-glycero-3-phosphate and a dodecanoate ester. It derives from a heptadecanoic acid. It is a conjugate acid of a 1-heptadecanoyl-2-lauroyl-sn-glycero-3-phosphate(2-).
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC4=C(C=C3)N(CCO4)C)N=N2)[C@@H](C)CO</smiles> is (8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=CC=C4)Cl)CC(=O)OC</smiles> is 2-[(2S,4aR,12aR)-8-[[(3-chlorophenyl)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid methyl ester. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>[C@@]12(C3=CC=C[C@@H](CC(=CC[C@]4(O[C@@]5(C[C@H](C4)OC([C@]1([H])C=C(C)[C@H]([C@@]2([H])OC3)OC)=O)O[C@@H]([C@H](C[C@H]5O)C)/C(/C)=C/C)[H])C)C)O</smiles> is VM 44864. It is also related to or classified as milbemycin . It is also related to or classified as organic molecular entity.
The molecule <smiles>Nc1ccn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)n1</smiles> is CDP-D-glucose. It is a conjugate acid of CDP-D-glucose(2-). It is also related to or classified as CDP-sugar .
The molecule <smiles>CC1=CC=C(C=C1)S(=O)(=O)NC2=NC3=CC=CC=C3N=C2NC4=CC5=NSN=C5C=C4</smiles> is a sulfonamide that is the N-4-toluenesulfonyl (N-tosyl) derivative of N-(2,1,3-benzothiadiazol-5-yl)quinoxaline-2,3-diamine. A selective PI3K inhibitor used in cancer treatment. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor and an antineoplastic agent. It is a sulfonamide, a quinoxaline derivative, a benzothiadiazole and an aromatic amine.
The molecule <smiles>OC1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> is the pyranose form of D-galacturonic acid. It is a conjugate acid of D-galactopyranuronate. It is also related to or classified as D-galacturonic acid.
The molecule <smiles>[C@@]12(C3=CC=C[C@@H](CC(=CC[C@]4(O[C@@]5(C[C@H](C4)OC([C@]1([H])C=C(C)[C@H]([C@@]2([H])OC3)O)=O)O[C@@H]([C@H](CC5)C)/C(/C)=C/C)[H])C)C)O</smiles> is VM 44857. It has the role of bacterial metabolite. It is also related to or classified as milbemycin .
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)CC)C</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OS(=O)(=O)c1ccccc1.OC(=O)CCCN1CCC(CC1)O[C@@H](c1ccc(Cl)cc1)c1ccccn1</smiles> is an organosulfonate salt obtained by combining equimolar amounts of bepotastine and benzenesulfonic acid. A topical, selective and non-sedating histamine (H1) receptor antagonist used for treatment of itching associated with allergic conjunctivitis. It has the role of H1-receptor antagonist. It has the role of anti-allergic agent. It is also related to or classified as organosulfonate salt.
The molecule <smiles>C1[C@@H](C[NH2+][C@@H]1C(=O)[O-])O[C@@H]2[C@@H]([C@H]([C@@H](O2)CO)O)O</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 4-O-(beta-L-Araf)-cis-L-Hyp. It is a tautomer of a 4-O-(beta-L-Araf)-cis-L-Hyp.
The molecule <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OC3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)C([O-])=O)O2)c(=O)[nH]c1=O</smiles> is A nucleotide-sugar oxoanion that is a trianion of dTDP-D-galacturonic acid arising from deprotonation of carboxy and diphosphate OH groups; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as nucleotide-sugar oxoanion, carbohydrate acid derivative anion.
The molecule <smiles>C(SC)C[C@]([H])(NC(CCCCCCC/C=C\CCCCCCCC)=O)C(=O)[O-]</smiles> is N-oleoyl-L-methionine(1-). Its functional parent is oleate. It is also related to or classified as N-(fatty acyl)-L-methionine(1-) .
The molecule <smiles>C1[C@]2([C@](C([C@H](C1)O)(C)C)(CCC3=C2CC[C@@]4(C)[C@@]3(C)CC[C@@]4([C@@H](C/C=C/C(OC)(C)C)C)[H])[H])C</smiles> is A 3beta-hydroxy steroid that is (3beta,5alpha)-4,4,14-trimethylandrost-8-en-3-ol which is substituted by a (3E,6S)-2-methoxy-2-methylhept-3-en-6-yl group at position 17. It has the role of antifungal agent. It has the role of fungal metabolite. It is also related to or classified as ether .  It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as tetracyclic triterpenoid.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=C(C=C3)C(F)(F)F)N=N2)[C@@H](C)CO</smiles> is (8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)C[C@@H]1O</smiles> is A nucleotide-sugar oxoanion that is the dianion of CDP-3,6-dideoxy-D-glucose, arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>NCP(O)(O)=O</smiles> is A member of the class of phosphonic acids that is phosphonic acid substituted by an aminomethyl group. It is a metabolite of the herbicide glyphosate. Its functional parent is phosphonic acid. It is a conjugate acid of (aminomethyl)phosphonate(1-). It is also related to or classified as phosphonic acids, one-carbon compound.
The molecule <smiles>CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)([O-])OP(=O)([O-])OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)NC(=O)C)O)NC(=O)C</smiles> is the dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Glc-(1->2)-alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3. It is a conjugate base of an alpha-D-Glc-(1->2)-alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol).
The molecule <smiles>C1=CC(=NC(N1[C@@H]2O[C@H](COP(OP([O-])(=O)CCC(C([O-])=O)[NH3+])(=O)[O-])[C@H]([C@H]2O)O)=O)N</smiles> is major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CCCCCCC[C@H]1OC2=C([C@@H](O)[C@]1(C)O)C(=O)O[C@@H]2C</smiles> is A gamma-lactone that is 3,4,5,7-tetrahydro-2H-furo[3,4-b]pyran substituted by heptyl, methyl, hydroxy, hydroxy, oxo and methyl groups at positions 2R, 3S, 3S, 4R, 5 and 7R, respectively. It is isolated from the endophytic fungus Phaeoacremonium sp. and exhibits antifungal activities. It has the role of antifungal agent. It has the role of fungal metabolite. It is also related to or classified as diol . 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 gamma-lactone . It is also related to or classified as organic heterobicyclic compound.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCCCCCC)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as capryloyl (octanoyl) while the phosphatidyl acyl groups at position 1 and 2 are specified as palmitoyl (hexadecanoyl) and linoleoyl (9Z,12Z-octadecadienoyl) respectively. It derives from a hexadecanoic acid, a linoleic acid and an octanoic acid. It is a conjugate acid of a N-capryloyl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine(1-).
The molecule <smiles>CN(CC(O)=O)C(=O)C1=CC=CC=C1</smiles> is an N-acylglycine that is N-methylglycine in which the hydrogen of the amino group is substituted by a benzoyl group. It has the role of EC 1.1.1.21 (aldehyde reductase) inhibitor. It is also related to or classified as N-acylglycine . It is also related to or classified as monocarboxylic acid.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@H](C)CO</smiles> is (8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. 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)Cl)Cl)NC(=O)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)C(=O)O</smiles> is a dicarboxylic acid monoamide that is the mono-(2,3-dichloroanilide) of tetrachlorophthalic acid. It is used for the treatment of bacterial leaf blight in paddy rice. It has a role as an antibacterial agent and an agrochemical. It is a dicarboxylic acid monoamide, a tetrachlorobenzene, a dichlorobenzene and a benzanilide fungicide.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C(OC)=C3OC(=O)C=CC3=CC2OC)CO</smiles> is Eleutheroside B1.  It is also related to or classified as glycoside . It is also related to or classified as coumarins.
The molecule <smiles>CC1=CC(=O)C(O)=C(O)C1=O</smiles> is 2,3-dihydroxy-5-methyl-1,4-benzoquinone. Its functional parent is 2-hydroxy-5-methylquinone. It is also related to or classified as 1,4-benzoquinones .
The molecule <smiles>[C@H]1(C2=C(O[C@@H]([C@]1(O)C)CCCCCCC)O[C@@H](C2=O)C)O</smiles> is A furopyran that is 5,6-dihydro-4H-furo[2,3-b]pyran-3(2H)-one which is substituted by hydroxy groups at positions 4 and 5, methyl groups at positions 2 and 5, and a heptyl group at position 6 (the 2R,4R,5S,6R stereoisomer). Isolated from the mangrove fungus Aigialus parvus BCC 5311 and from Phaeoacremonium sp., an endophytic fungus from Senna spectabilis. It has the role of antifungal agent. It has the role of fungal metabolite. It is also related to or classified as ketene acetal . 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 cyclic ketone, furopyran.
The molecule <smiles>COC1=C(C=C(F)C=C1)C(=O)NCC1=CC=C(C=C1)C1=NN([C@@H](C)C(F)(F)F)C(N)=C1C(N)=O</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of 5-fluoro-2-methoxybenzoic acid with the amino group of 5-amino-3-[4-(aminomethyl)phenyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrazole-4-carboxamide. It is a BTK inhibitor used for the treatment of adult patients with chronic lymphocytic leukemia or small lymphocytic lymphoma. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is also related to or classified as primary carboxamide . It is also related to or classified as secondary carboxamide .     It is also related to or classified as monofluorobenzenes . It is also related to or classified as organofluorine compound . It is also related to or classified as benzamides, monomethoxybenzene, pyrazoles, primary amino compound.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acylcarnitine having (13Z,16Z)-docosadienoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine.
The molecule <smiles>OC(=O)\C(=C\CC)\C</smiles> is 2-Methyl-2-pentenoic acid. It is a conjugate acid of 2-methyl-(2E)-pentenoate(1-). It is also related to or classified as methyl-branched fatty acid.
The molecule <smiles>C=1[C@@]2([C@@]3(CC[C@@]/4([C@@]([C@]3(C([C@H]([C@]2([C@@H](C(C1)=O)C)[H])OC(=O)C)=O)C)(C[C@@H](\C4=C(\CCC=C(C)C)/C(=O)O)OC(=O)C)C)[H])[H])C</smiles> is A steroid C-21 acid having a 29-nordammarane skeleton substituted with an acetoxy group at C-16 and oxo groups at C-3 and -7, with double bonds at C-1, -17(20) and -24. It has the role of mycotoxin. It has the role of antibacterial agent. It has the role of fungal metabolite. It is a conjugate acid of helvolate. It is also related to or classified as 3-oxo-Delta(1) steroid .  It is also related to or classified as acetate ester . It is also related to or classified as monocarboxylic acid, steroid acid.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(4R,7R,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]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)C</smiles> is a synthetic 17-mer oligopeptide derived from the Ara h2 protein comprising N(2)-acetyl-L-glutaminyl, L-glutaminyl, L-alpha-glutamyl, L-glutaminyl, L-glutaminyl, L-phenylalanyl, L-lysyl, L-arginyl, L-alpha-glutamyl, L-leucyl, L-arginyl, L-asparaginyl, L-leucyl, L-prolyl, L-glutaminyl, L-glutaminyl and L-lysinamide residues coupled in sequence.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3F)N=N2)[C@H](C)CO</smiles> is 2-fluoro-N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C=1[C@@]2([C@@]3(CC[C@@]/4([C@@]([C@]3(C([C@H]([C@]2([C@@H](C(C1)=O)C)[H])OC(=O)C)=O)C)(C[C@@H](\C4=C(\CCC=C(C)C)/C(=O)OC)OC(=O)C)C)[H])[H])C</smiles> is A methyl ester resulting from the formal condensation of the carboxy group of helvolic acid with methanol. Isolated from the fermentation of endophytic fungus Fusarium sp. in Ficus carica leaves. It has the role of antibacterial agent. It has the role of antifungal agent. It has the role of fungal metabolite. Its functional parent is helvolic acid. It is also related to or classified as 3-oxo-Delta(1) steroid . It is also related to or classified as methyl ester . It is also related to or classified as acetate ester .
The molecule <smiles>[NH3+]CP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion that is the conjugate base of aminomethylphosphonic acid, obtained by deprotonation of the phosphonic acid group and protonation of the amino group; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>[O-]C(=O)\C(=C\CC)\C</smiles> is 2-methyl-(2E)-pentenoate(1-). Its functional parent is propionate. It is also related to or classified as methyl-branched fatty acid anion.
The molecule <smiles>C(C(C(=O)NCC(=O)[O-])[NH3+])SSCC(C(=O)NCC(=O)[O-])[NH3+]</smiles> is a peptide zwitterion obtained by transfer of two protons from the carboxy to the amino groups of Cys-Gly disulfide; major species at pH 7.3. It is a tautomer of a Cys-Gly disulfide.
The molecule <smiles>NC(=[NH2+])NCC[C@@H](O)[C@H](N1CCC1=O)C([O-])=O</smiles> is zwitterionic form of amidinoproclavaminic acid. It is also related to or classified as zwitterion .