anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C[C@@H]1C[C@H](O)C=C(C)[C@]11CC[C@H](C1)C(C)=C C[C@@H]1C[C@H](O)C=C(C)[C@]11CC[C@H](C1)C(C)=C is A spiro compound that is spiro[4.5]dec-6-ene which is substituted at positions 2, 6, 8, and 10 by isopropenyl, methyl, hydroxy, and methyl groups, respectively (the (2R,5S,8S,10R)-diastereoisomer).   It is also related to or classified as secondary alcohol  . It is also related to or classified as sesquiterpenoid , spiro compound .
The molecule COc1cc(\C=C\C(=O)c2ccc(O)cc2O)cc(CC=C(C)C)c1O COc1cc(\C=C\C(=O)c2ccc(O)cc2O)cc(CC=C(C)C)c1O is A chalcone having hydroxy substituents at positions 4, 2' and 4', a methoxy substituent at position 3 and a 3-methylbut-2-en-1-yl group at position 5. It is isolated from the stems of Erythrina abyssinica and displays moderate cytotoxic effect against human colorectal cancer cell line. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as chalcones  . It is also related to or classified as resorcinols , aromatic ether .
The molecule CCC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@]3([C@@]2(C(=O)C[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O)C is a steroid lactone, a 20-hydroxy steroid, a 2beta-hydroxy steroid, a 3beta-hydroxy steroid, a 14alpha-hydroxy steroid, a 6-oxo steroid, a 12-oxo steroid and a phytoecdysteroid.
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O is an amino trisaccharide consisting of two D-galactose residues, linked alpha(1->3), and an N-acetyl-D-glucosamine residue, linked beta(1->3), at the reducing end. It is an amino trisaccharide and a glucosamine oligosaccharide.
The molecule N[C@@H](CSCC(O)=O)C(O)=O N[C@@H](CSCC(O)=O)C(O)=O is an L-cysteine thioether that is L-cysteine in which the hydrogen of the thiol group has been replaced by a carboxymethyl group. It has the role of mucolytic . It is a conjugate acid of S-carboxylatomethyl-L-cysteine(1-) . It is also related to or classified as L-cysteine thioether , non-proteinogenic L-alpha-amino acid .
The molecule [H][C@@]12[C@H](OC(=O)[C@@](O)(CCCC(C)(C)O)CC(=O)OC)C(OC)=C[C@@]11CCCN1CCc1cc3OCOc3cc21 [H][C@@]12[C@H](OC(=O)[C@@](O)(CCCC(C)(C)O)CC(=O)OC)C(OC)=C[C@@]11CCCN1CCc1cc3OCOc3cc21 is A cephalotaxine-derived alkaloid ester obtained from Cephalotaxus harringtonia; used for the treatment of chronic or accelerated phase chronic myeloid leukaemia. It has the role of anticoronaviral agent . It has the role of antineoplastic agent . It has the role of protein synthesis inhibitor . It has the role of apoptosis inducer . Its functional parent is cephalotaxine . It is also related to or classified as tertiary alcohol  .   It is also related to or classified as enol ether  . It is also related to or classified as organic heteropentacyclic compound , alkaloid ester .
The molecule OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O is A linear mannotriose consisting of three D-mannose units joined by alpha-(1->3)- and alpha-(1->2)-linkages. It is also related to or classified as mannotriose .
The molecule CC1(C)Oc2c(O)cc(\C=C\C(=O)c3ccc(O)cc3O)cc2C(O)C1O CC1(C)Oc2c(O)cc(\C=C\C(=O)c3ccc(O)cc3O)cc2C(O)C1O is A chromenol that is 2,2-dimethyl-3,4-dihydro-2H-chromene-3,4,8-triol substituted by a 3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl moiety at position 6 (the E-isomer). It is isolated from the stems of Erythrina abyssinica and displays moderate cytotoxic effect against human colorectal cancer cell line. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as chalcones  . It is also related to or classified as resorcinols , chromenol .
The molecule CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=C)C(=O)O)O is the S-itaconyl derivative of coenzyme A. It has a role as a mouse metabolite. It is a 3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a coenzyme A. It is a conjugate acid of an itaconyl-CoA(5-).
The molecule CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC[C@H]([C@@]4(CC3)C)[C@@H]5CC(=O)OC5)C)C is a limonoid that is 20,21,22,23-tetrahydroazadirone substituted by an additional oxo group at position 23. It has been isolated from Azadirachta indica. It has a role as a metabolite and a plant metabolite. It is an acetate ester, a cyclic terpene ketone, a limonoid, a tetracyclic triterpenoid and a butan-4-olide. It derives from an azadirone.
The molecule O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC2=CC=C(C=C2)/C=C/C(=O)C3=C(O)C=C(O)C=C3)CO)[C@@H]4OC[C@@](O)([C@H]4O)COC(=O)/C=C/C5=CC(OC)=C(O)C=C5 O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC2=CC=C(C=C2)/C=C/C(=O)C3=C(O)C=C(O)C=C3)CO)[C@@H]4OC[C@@](O)([C@H]4O)COC(=O)/C=C/C5=CC(OC)=C(O)C=C5 is Licorice glycoside A. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O is an organic sulfide that is the S-adenosyl derivative of L-homocysteine. It has the role of cofactor . It has the role of epitope . It has the role of EC 2.1.1.79 (cyclopropane-fatty-acyl-phospholipid synthase) inhibitor . It has the role of EC 2.1.1.72 [site-specific DNA-methyltransferase (adenine-specific)] inhibitor . It has the role of fundamental metabolite . It is a conjugate acid of S-adenosyl-L-homocysteinate .  It is also related to or classified as organic sulfide  . It is also related to or classified as homocysteine derivative , adenosines , homocysteines .
The molecule O.O.O.O=c1c(cc(cn1-c1ccccc1)-c1ccccn1)-c1ccccc1C#N.O=c1c(cc(cn1-c1ccccc1)-c1ccccn1)-c1ccccc1C#N.O=c1c(cc(cn1-c1ccccc1)-c1ccccn1)-c1ccccc1C#N.O=c1c(cc(cn1-c1ccccc1)-c1ccccn1)-c1ccccc1C#N O.O.O.O=c1c(cc(cn1-c1ccccc1)-c1ccccn1)-c1ccccc1C#N.O=c1c(cc(cn1-c1ccccc1)-c1ccccn1)-c1ccccc1C#N.O=c1c(cc(cn1-c1ccccc1)-c1ccccn1)-c1ccccc1C#N.O=c1c(cc(cn1-c1ccccc1)-c1ccccn1)-c1ccccc1C#N is A hydrate obtained by combining four molecules of perampanel with three molecules of water. Used as an adjunctive therapy for the treatment of partial-onset seizures in patients with epilepsy. It has the role of anticonvulsant . It has the role of AMPA receptor antagonist . It is also related to or classified as hydrate .
The molecule C\C1=C/CC\C(C)=C\C[C@@H](CC1)C(=C)C(O)=O C\C1=C/CC\C(C)=C\C[C@@H](CC1)C(=C)C(O)=O is A germacrane sesquiterpenoid derived from germacrane by dehydrogenation between the 1-10, 4-5, and 11-13 positions, and by oxidation of the methyl group at position 12 to the corresponding carboxylic acid. It is a conjugate acid of germacra-1(10),4,11(13)-trien-12-oate . It is also related to or classified as monocarboxylic acid , germacrane sesquiterpenoid .
The molecule CC1(C)Oc2c(O)cc(\C=C\C(=O)c3ccc(O)cc3O)cc2C=C1 CC1(C)Oc2c(O)cc(\C=C\C(=O)c3ccc(O)cc3O)cc2C=C1 is A chromenol that is 2,2-dimethyl-2H-chromen-8-ol substituted by a 3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl group at position 6 (the E-isomer). It is isolated from the stems of Erythrina abyssinica and displays moderate cytotoxic effect against human colorectal cancer cell line. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as chalcones  . It is also related to or classified as resorcinols , chromenol .
The molecule COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)[O-])O is the conjugate base of 3',4',5,7-tetrahydroxy-3-methoxyflavone arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is a conjugate base of a 3',4',5,7-tetrahydroxy-3-methoxyflavone.
The molecule CC(C)[C@@H](C(=O)[O-])N(O)O is an N,N-dihydroxy-alpha-amino-acid anion resulting from removal of a proton from the carboxylic acid group of N,N-dihydroxy-L-valine. It is a N,N-dihydroxy-alpha-amino-acid anion and a monocarboxylic acid anion. It is a conjugate base of a N,N-dihydroxy-L-valine.
The molecule [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H](CCCCCCCCCC)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H](CCCCCCCCCC)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO is an artificial glycosphingolipid composed of the ceramide mimetic C12L (CHEBI:190285) bound to a 6'-sialyl LacNAc [alpha-Neu5Ac-(2->6)-beta-D-Gal-(1->4)-D-GlcNAc] oligosaccharide via a beta-linkage. It has the role of epitope . Its functional parent is N-acetyllactosamine . Its functional parent is N-(1-hydroxydodecan-2-yl)tetracosanamide . It is also related to or classified as artificial glycosphingolipid .
The molecule [H]C(=O)[C@@H](N)CCC(O)=O [H]C(=O)[C@@H](N)CCC(O)=O is A 5-oxo monocarboxylic acid that is 5-oxopentanoic acid substituted by an amino group at position 4 (the 4S-stereoisomer). It has the role of Escherichia coli metabolite . Its functional parent is valeric acid . It is a conjugate acid of (S)-4-amino-5-oxopentanoate . It is also related to or classified as glutamic semialdehyde , gamma-amino acid , 5-oxo monocarboxylic acid .
The molecule O=c1c(cc(cn1-c1ccccc1)-c1ccccn1)-c1ccccc1C#N O=c1c(cc(cn1-c1ccccc1)-c1ccccn1)-c1ccccc1C#N is A member of the class of bipyridines that is 2,3'-bipyridin-6'-one substituted at positions 1' and 5' by phenyl and 2-cyanophenyl groups respectively. Used as an adjunctive therapy for the treatment of partial-onset seizures in patients with epilepsy. It has the role of anticonvulsant . It has the role of AMPA receptor antagonist . Its functional parent is benzonitrile . It is also related to or classified as nitrile  . It is also related to or classified as pyridone , bipyridines .
The molecule CCCCCCCCCCCCCCCCCCCCCCC(O)C(O)=O CCCCCCCCCCCCCCCCCCCCCCC(O)C(O)=O is A very long-chain hydroxy fatty acid composed of lignoceric acid having a 2-hydroxy substituent. Its functional parent is tetracosanoic acid . It is a conjugate acid of 2-hydroxytetracosanoate . It is also related to or classified as 2-hydroxy fatty acid  . It is also related to or classified as very long-chain fatty acid  . It is also related to or classified as straight-chain fatty acid .
The molecule [H][C@@]12O[C@H](CO)[C@@H](O)[C@H](O)[C@@]1([H])OCc1c(O2)c(C)c2O[C@@H](C[C@@H](O)c2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(OC)cc1 [H][C@@]12O[C@H](CO)[C@@H](O)[C@H](O)[C@@]1([H])OCc1c(O2)c(C)c2O[C@@H](C[C@@H](O)c2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(OC)cc1 is an organic heterotetracyclic compound that is (2R,3S,4S,4aR,8R,10S,13aS)-3,4,8-trihydroxy-2-(hydroxymethyl)-10-(4-methoxyphenyl)-12-methyl-3,4,4a,9,10,13a-hexahydro-2H,6H,8H-pyrano[3',2':2,3][1,4]dioxepino[6,5-g]chromen-7-ol substituted at position 7 by a beta-D-glucosyl group. A natural product found in Abacopteris penangiana. It has the role of metabolite . Its functional parent is (2S)-flavan-4-ol . Its functional parent is beta-D-glucose . It is also related to or classified as glycoside  . It is also related to or classified as polycyclic ether , organic heterotetracyclic compound , monosaccharide derivative .
The molecule C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O is a 3beta-hydroxy steroid that is beta-hydroxyandrost-5-ene carrying two additional hydroxy groups at positions 7alpha and 17beta. It is a triol, a 17beta-hydroxy steroid, a 7alpha-hydroxy steroid and a 3beta-hydroxy-Delta(5)-steroid.
The molecule CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)C2=CC=CC=C2I)NC(=O)[C@H](CC(=O)O)NC(=O)C is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 2-iodobenzoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a polypeptide and a lipopeptide.
The molecule C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)CC3CC3 C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)CC3CC3 is N-[(3S,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-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-16-yl]-4,4,4-trifluorobutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@@H](O)[C@@H](C)O C[C@@H](O)[C@@H](C)O is the (R,R) diastereoisomer of butane-2,3-diol. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as butane-2,3-diol  .
The molecule C[Se]C[C@H](N)C(O)=O C[Se]C[C@H](N)C(O)=O is an L-alpha-amino acid compound having methylselanylmethyl as the side-chain. It has the role of antineoplastic agent . It is a conjugate acid of Se-methyl-L-selenocysteinate .   It is also related to or classified as Se-methylselenocysteine  . It is also related to or classified as non-proteinogenic L-alpha-amino acid , L-selenocysteine derivative .
The molecule C1C(=NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)O is a pteroic acid derivative arising from formal hydrogenation of the 7,8-double bond of pteroic acid. It derives from a pteroic acid. It is a conjugate acid of a 7,8-dihydropteroate.
The molecule [H][C@@]12O[C@](O)([C@H](C)[C@@H]1OC(C)=O)[C@]1(C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@]1([H])[C@@H](OC(C)=O)C(=C)[C@H](OC(=O)C(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C2(C)C)OC(C)=O [H][C@@]12O[C@](O)([C@H](C)[C@@H]1OC(C)=O)[C@]1(C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@]1([H])[C@@H](OC(C)=O)C(=C)[C@H](OC(=O)C(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C2(C)C)OC(C)=O is Esulatin H, (rel)-. It has the role of metabolite . It is also related to or classified as oxolanes .
The molecule C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#21-CoA; major species at pH 7.3. It is a conjugate base of an oscr#21-CoA.
The molecule C1[C@@H]([C@H]([C@@H]([C@H]([C@H]1N[C@H]2C=C([C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO is a member of the class of validamycins that is (1R,2S,3S,4S,6R)-4-amino-6-(hydroxymethyl)cyclohexane-1,2,3-triol in which the hydroxy group at position 1 has been converted to its beta-D-glucoside and in which one of the hydrogens attached to the nitrogen is replaced by a (1R,4R,5R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl group. It is the major validamycin produced by Streptomyces hygroscopicus. It has a role as an EC 2.4.1.231 [alpha,alpha-trehalose phosphorylase (configuration-retaining)] inhibitor, an EC 2.4.1.64 (alpha,alpha-trehalose phosphorylase) inhibitor, an EC 3.2.1.28 (alpha,alpha-trehalase) inhibitor and an antifungal agrochemical. It is a member of validamycins, a secondary amino compound, a polyol and an antibiotic fungicide. It is a conjugate base of a validamycin A(1+).
The molecule CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCNC1=CC=C(C2=NON=C12)[N+](=O)[O-] is a 1,2-diacyl-sn-glycero-3-phosphocholine(1+) in which the acyl groups at C-1 and C-2 are hexadecanoyl and 6-[(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino]hexanoyl respectively. It has a role as a fluorescent probe.
The molecule C[C@@H]1[C@H]([C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)CO)O)C)O)O)O is a diterpenoid with the structure of tigliane hydroxylated at C-4, -9, -12(beta), -13 and -20, with an oxo group at C-3 and unsaturation at the 1- and 6-positions. It is a tetracyclic diterpenoid, an enone, a cyclic ketone, a tertiary alcohol and a tertiary alpha-hydroxy ketone. It derives from a hydride of a tigliane.
The molecule C1=CC2=C(C=C1Cl)N=C(NC2=O)/C(=C(/C3=C(C=C(C=C3)Cl)Cl)\\O)/C#N is a member of the class of quinazolines that functions as a ATPase motor cytoplasmic dynein inhibitor. It has a role as an ATPase motor cytoplasmic dynein inhibitor. It is an enone, a dichlorobenzene, a nitrile and a member of quinazolines.
The molecule [H]C12CC\C(C)=C\CC\C(C)=C\CC1(C)CC=C2C(C)CC\C=C(/C)CCC=C(C)C [H]C12CC\C(C)=C\CC\C(C)=C\CC1(C)CC=C2C(C)CC\C=C(/C)CCC=C(C)C is A triterpene produced by Talaromyces verruculosus talaropentaene synthase from all-trans-hexaprenyl diphosphate. It has the role of fungal metabolite . It is also related to or classified as triterpene  . It is also related to or classified as polycyclic olefin , carbobicyclic compound .
The molecule C[NH2+]CCOP([O-])([O-])=O C[NH2+]CCOP([O-])([O-])=O is conjugate base of N-methylethanolamine phosphate having an anionic phosphate group and a protonated amino group; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as organophosphate oxoanion .
The molecule COC(=O)C(Cc1ccc2nc(Oc3ccccc3)ccc2c1)NC(=O)OC(C)(C)C COC(=O)C(Cc1ccc2nc(Oc3ccccc3)ccc2c1)NC(=O)OC(C)(C)C is methyl N-(tert-butoxycarbonyl)-3-(2-phenoxy-6-quinolyl)alaninate. Its functional parent is tert-butanol . It is also related to or classified as carbamate ester , quinolines .
The molecule C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)OP(=O)([O-])[O-] is a D-glucopyranose 6-phosphate(2-) obtaned by deprotonation of the phosphate OH groups of alpha-D-glucose 6-phosphate; major species at pH 7.3. It has a role as a fundamental metabolite. It is a conjugate base of an alpha-D-glucose 6-phosphate.
The molecule C[C@H]1CC[C@@H]([C@@H]2[C@H]1CCC(=C2)C(=O)O)C(=C)CO is a sesquiterpenoid isolated from the leaves of Eremophila mitchellii. It has a role as a plant metabolite. It is a carbobicyclic compound, a hydroxy monocarboxylic acid, an alpha,beta-unsaturated monocarboxylic acid and a member of octahydronaphthalenes.
The molecule COc1cc(cc(OC)c1O)[C@H]1O[C@@H]([C@@H](CO)[C@@H]1CO)c1cc(OC)c(O)c(OC)c1 COc1cc(cc(OC)c1O)[C@H]1O[C@@H]([C@@H](CO)[C@@H]1CO)c1cc(OC)c(O)c(OC)c1 is (-)-(7S,7'S,8R,8'R)-4,4'-dihydroxy-3,3',5,5'-tetramethoxy-7,7'-epoxylignan-9,9'-diol. It has the role of metabolite . It is also related to or classified as lignan  .
The molecule Cl[Sb](Cl)Cl is an inorganic chloride salt with formula SbCl3. It is used as a reagent for detecting vitamin A and related carotenoids, reacting with the carotenoid to form a blue complex that can be measured by colorimetry (the Carr-Price test). Solutions of antimony trichloride were formerly used for dissolving and removing horn stubs from calves and goats. It has a role as a Lewis acid, an apoptosis inducer and a colorimetric reagent. It is an antimony molecular entity and an inorganic chloride. It derives from a hydride of a stibane.
The molecule CC(=O)C(C)(C(=O)O)O is a derivative of butyric acid having methyl, hydroxy and oxo substituents at the 2-, 2- and 3-positions respectively. It has a role as a mouse metabolite. It is a 3-oxo monocarboxylic acid, a 2-hydroxy monocarboxylic acid and a tertiary alpha-hydroxy ketone. It derives from a butyric acid. It is a conjugate acid of a 2-acetyllactate.
The molecule CC(=CCC1(C2=C(C=C(C1=O)O)OC3=C(C2=O)C(=CC(=C3C(C)(C)C=C)O)O)CC=C(C)C)C is a member of the class of xanthones that is 1H-xanthene-2,9-dione substituted by hydroxy groups at positions 3, 6 and 8, a 2-methylbut-3-en-2-yl group at position 5 and two prenyl groups at position 1. IT has been isolated from Hypericum erectum and Hypericum sampsonii. It has a role as a plant metabolite. It is a member of xanthones and a polyphenol.
The molecule C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)[O-])[NH3+] is a peptide cation obtained by deprotonation of the carboxy terminus and protonation of the side-chain guanidino group and the amino terminus of Phe-Arg; major species at pH 7.3. It is a conjugate acid of a Phe-Arg.
The molecule CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C is a phosphatidylcholine O-36:0 in which the alkyl and acyl groups specified at positions 1 and 2 are hexadecyl and eicosanoyl respectively. It is a phosphatidylcholine O-36:0 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an icosanoic acid.
The molecule COc1cc(ccc1O)[C@H]1[C@H](C)[C@H](C)Cc2cc(OC)c(O)c(OC)c12 COc1cc(ccc1O)[C@H]1[C@H](C)[C@H](C)Cc2cc(OC)c(O)c(OC)c12 is (-)-(7'R,8R,8'R)-4,4'-dihydroxy-3,3',5-trimethoxy-2,7'-cyclolignan. It has the role of metabolite . It is also related to or classified as lignan  .
The molecule COC1=CC=C(C=C1)SCCC2=CC=NC=C2.Cl is a hydrochloride obtained by combining the free base of GS4012 with one molar equivalent of hydrochloric acid. It has a role as a VEGF activator. It is a hydrochloride and a pyridinium salt. It contains a GS4012 free base(1+).
The molecule C1=CC(=CC=C1C=CC(=O)OC(CC(=O)O)C(=O)O)O is a carboxylic ester obtained by formal condensation of the carboxy group of 4-coumaric acid with the hydroxy group of malic acid. It has a role as a human urinary metabolite. It is a dicarboxylic acid, a carboxylic ester and a member of phenols. It derives from a 4-coumaric acid and a malic acid.
The molecule C/C=C/C1=CC2=C(C3=C(C(=C(C(=C3CO2)C=O)OC)O)O)C(=O)O1 is an organic heterotricyclic compound that is 1H,6H-pyrano[4,3-c]isochromene-7-carbaldehyde substituted by hydroxy groups at positions 9 and 10, methoxy group at position 8, oxo group at position 1 and a propenyl group at position 3. It is isolated from the fermented mushroom Cyathus stercoreus and exhibits radical scavenging activities. It has a role as a radical scavenger and a fungal metabolite. It is a polyketide, a polyphenol, a delta-lactone, a cyclic ether, an aromatic ether, an arenecarbaldehyde and an organic heterotricyclic compound.
The molecule C1=CC(=C(C#N)C#N)C=CC1=C(C#N)C#N is a quinodimethane that is p-quinodimethane in which the methylidene hydrogens are replaced by cyano groups. It is an alicyclic compound, a nitrile and a quinodimethane. It derives from a p-quinodimethane.
The molecule COc1cc(ccc1O)[C@H]1[C@H](C)[C@H](C)Cc2cc(OC)c(O)cc12 COc1cc(ccc1O)[C@H]1[C@H](C)[C@H](C)Cc2cc(OC)c(O)cc12 is (-)-isoguaiacin. It has the role of metabolite . It is also related to or classified as lignan  .
The molecule O=c1[cH-]c(=O)[n-]c(=O)[nH]1 O=c1[cH-]c(=O)[n-]c(=O)[nH]1 is dianion of barbituric acid arising from deprotonation at the N-1 and C-5 positions. It is also related to or classified as organic anion .
The molecule CCCCC\C=C/C\C=C/C\C=C/C=C/C(=O)CCCC(O)=O CCCCC\C=C/C\C=C/C\C=C/C=C/C(=O)CCCC(O)=O is an oxoicosatetraenoic acid having a 5-oxo group; and (6E)-, (8Z), (11Z)- and (14Z)-double bonds. It has the role of immunomodulator . It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is icosa-6,8,11,14-tetraenoic acid . It is a conjugate acid of 5-oxo-ETE(1-) . It is also related to or classified as oxoicosatetraenoic acid .
The molecule C1CSCC2=C1N=C(NC2=O)C3=CC=C(C=C3)C(F)(F)F is a thiopyranopyrimidine in which a 7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidine skeleton is substituted at C-4 by a hydroxy group and at C-2 by a para-(trifluoromethyl)phenyl group. It has a role as a tankyrase inhibitor. It is a thiopyranopyrimidine and a member of (trifluoromethyl)benzenes.
The molecule C[C@H](CCCCCCCCCCCC[C@H](CC(=O)O)O)O is an (omega-1)-hydroxy fatty acid that is (16R)-16-hydroxymargaric acid ((16R)-16-hydroxyheptadecanoic acid) in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a (16R)-16-hydroxymargaric acid.
The molecule CC1=NC(SC1=CCOP([O-])([O-])=O)C([O-])=O CC1=NC(SC1=CCOP([O-])([O-])=O)C([O-])=O is trianion of 2-carboxy-4-methyl-5-[(2-phosphonooxy)ethylidene]-2,5-dihydrothiazole arising from deprotonation of carboxylic acid and phosphate functions. It is also related to or classified as organophosphate oxoanion .