anonymous041/ChEBI-Augmented huggingface dataset:
The molecule O1[C@@]2(C=CC3=CC=C(N3[C@@H]4[C@H]1[C@H](N5C(C)=C(C=C5[C@H]24)[C@H]6C=CC7=CC=C(N7[C@@H]6C)C)C)C)[C@@H](O)C O1[C@@]2(C=CC3=CC=C(N3[C@@H]4[C@H]1[C@H](N5C(C)=C(C=C5[C@H]24)[C@H]6C=CC7=CC=C(N7[C@@H]6C)C)C)C)[C@@H](O)C is Curindolizine. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound .
The molecule OC1=C(C=2C(CCNC(=O)/C=C/C3=CC(OC)=C(O)C=C3)=CNC2C=C1)C=4C=5C(CCNC(=O)/C=C/C6=CC(OC)=C(O)C=C6)=CNC5C=CC4O OC1=C(C=2C(CCNC(=O)/C=C/C3=CC(OC)=C(O)C=C3)=CNC2C=C1)C=4C=5C(CCNC(=O)/C=C/C6=CC(OC)=C(O)C=C6)=CNC5C=CC4O is (2E)-N-{2-[5,5'-dihydroxy-3'-(2-{[(2E)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}ethyl)-1H,1'H-[4,4'-biindole]-3-yl]ethyl}-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid. Its functional parent is serotonin . It is also related to or classified as carboxamide  . It is also related to or classified as hydroxyindoles .
The molecule CC\C=C/C[C@H]1[C@@H](CCCCCCCC([O-])=O)CCC1=O CC\C=C/C[C@H]1[C@@H](CCCCCCCC([O-])=O)CCC1=O is an oxo monocarboxylic acid anion that is the conjugate base of 8-[(1S,2S)-3-oxo-2-{(Z)-pent-2-en-1-yl}cyclopentyl]octanoic acid resulting from the deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is octanoate . It is also related to or classified as oxo monocarboxylic acid anion .
The molecule C(CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(N[C@H](C(=O)[O-])CC1=CC=CC=C1)=O C(CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(N[C@H](C(=O)[O-])CC1=CC=CC=C1)=O is an N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N-arachidonoyl-L-phenylalanine. The major species at pH 7.3. It is also related to or classified as N-(fatty acyl)-L-phenylalanine(1-)  . It is also related to or classified as N-(fatty acyl)-L-alpha-amino acid anion  . It is also related to or classified as N-acyl-L-alpha-amino acid anion  .
The molecule O=C1C(=C(O)C=C1)C(=O)CCCCCCCCC=C O=C1C(=C(O)C=C1)C(=O)CCCCCCCCC=C is Chrysotrione A. It is also related to or classified as enol  . It is also related to or classified as enone  .
The molecule CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)cc(OCC([O-])=O)c4c3C2=O CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)cc(OCC([O-])=O)c4c3C2=O is A hydroxy monocarboxylic acid anion arising from deprotonation of the carboxy and 5-carboxy groups of rifamycin B; major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion .
The molecule OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O is the 2-O-sulfo derivative of alpha,alpha-trehalose. Its functional parent is alpha,alpha-trehalose . It is a conjugate acid of alpha,alpha-trehalose-2-sulfate(1-) . It is also related to or classified as trehalose sulfate .
The molecule OC[C@@H](O)[C@@H](O)C(=O)CC([O-])=O OC[C@@H](O)[C@@H](O)C(=O)CC([O-])=O is the conjugate base of 3-dehydro-2-deoxy-D-gluconic acid; major species at pH 7.3. It is also related to or classified as carbohydrate acid anion .
The molecule CC\C=C/CC1C(CCCCCCCC(O)=O)CCC1=O CC\C=C/CC1C(CCCCCCCC(O)=O)CCC1=O is A cyclopentanone that is cyclopentane substituted by a 7-carboxyheptyl, (2Z)-pent-2-en-1-yl, and oxo groups at positions 1, 2, and 3, respectively. Its functional parent is octanoic acid . It is also related to or classified as Jasmonate derivatives , monounsaturated fatty acid , carbocyclic fatty acid , oxo monocarboxylic acid , cyclopentanones , oxo fatty acid .
The molecule [C@]1([C@@]2(N(C(=C(CSC=3N(N=NN3)CCO)CO2)C(=O)[O-])C1=O)[H])(CC(=O)CSC(F)F)OC.[Na+] [C@]1([C@@]2(N(C(=C(CSC=3N(N=NN3)CCO)CO2)C(=O)[O-])C1=O)[H])(CC(=O)CSC(F)F)OC.[Na+] is Flomoxef sodium. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule C(\CCCCCCCC(=O)N[C@H](C(O)=O)CC1=CC=CC=C1)=C\CCCCCCCC C(\CCCCCCCC(=O)N[C@H](C(O)=O)CC1=CC=CC=C1)=C\CCCCCCCC is an N-acyl-L-phenylalanine resulting from the formal condensation of the carboxy group of oleic acid with the amino group of L-phenylalanine. Its functional parent is oleic acid . It is a conjugate acid of N-oleoyl-L-phenylalaninate .  It is also related to or classified as N-acyl-L-phenylalanine  . It is also related to or classified as fatty amide .
The molecule ClC1=C(O)C=C(O)C2=C1CC(=O)CCCC(=O)[C@H](CC[C@H](OC2=O)C)O ClC1=C(O)C=C(O)C2=C1CC(=O)CCCC(=O)[C@H](CC[C@H](OC2=O)C)O is Ilyoresorcy G. It is also related to or classified as macrolide  . It is also related to or classified as resorcinols .
The molecule O=CC1=C(O)C(=C(OC)C=C1CC)C O=CC1=C(O)C(=C(OC)C=C1CC)C is 6-ethyl-2-hydroxy-4-methoxy-3-methylbenzaldehyde. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .
The molecule [H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C1=C(S[Mo](=O)(=O)(SC[C@H](N)C(O)=O)S1)[C@@H](COP([O-])([O-])=O)O2 [H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C1=C(S[Mo](=O)(=O)(SC[C@H](N)C(O)=O)S1)[C@@H](COP([O-])([O-])=O)O2 is moCo in eukaryotic sulfite oxidase. Its functional parent is Mo(VI)(=O)(=S)(OH)-molybdopterin cofactor(3-) . It is also related to or classified as Mo-molybdopterin cofactor , molybdopterin cofactor .
The molecule C(\CCCCCCCC(=O)N[C@H](C([O-])=O)CC1=CC=CC=C1)=C\CCCCCCCC C(\CCCCCCCC(=O)N[C@H](C([O-])=O)CC1=CC=CC=C1)=C\CCCCCCCC is an N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N-oleoyl-L-phenylalanine. The major species at pH 7.3. It is also related to or classified as N-(fatty acyl)-L-phenylalanine(1-)  . It is also related to or classified as N-(fatty acyl)-L-alpha-amino acid anion  . It is also related to or classified as N-acyl-L-alpha-amino acid anion  .
The molecule O=C1O[C@@H]2CC([C@@]13C(C[C@@H]4C=C[C@@H]5[C@H]([C@@H]4C3)C[C@@H](C)[C@H]5OC(=O)C(C)C)C2)=O O=C1O[C@@H]2CC([C@@]13C(C[C@@H]4C=C[C@@H]5[C@H]([C@@H]4C3)C[C@@H](C)[C@H]5OC(=O)C(C)C)C2)=O is Cochleamycin B2. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule OP(O)(=S)OP(O)(O)=S OP(O)(=S)OP(O)(O)=S is dithiodiphosphoric acid. It has the role of antiviral agent . It is also related to or classified as phosphoric acid derivative .
The molecule C(CN)OP(=O)(O)OC[C@H](OC(CCCCCCC/C=C\CCCCCC)=O)COC(=O)CCCCCCC/C=C\CCCCCC C(CN)OP(=O)(O)OC[C@H](OC(CCCCCCC/C=C\CCCCCC)=O)COC(=O)CCCCCCC/C=C\CCCCCC is A 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which both acyl substituents are specified as (9Z)-hexadecenoyl (palmitoleoyl). Its functional parent is palmitoleic acid . It is also related to or classified as phosphatidylethanolamine (16:1/16:1)  .
The molecule C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C([O-])=O C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C([O-])=O is A nucleotide-sugar oxoanion arising from deprotonation of the carboxy and diphosphate OH groups of UDP-N-acetylmuramic acid; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .
The molecule C(CCCCCCCCCCC/C=C\CC[C@H]([C@@H](CCCCCCCCCCCCC1=C[C@H](C)OC1=O)O)O)CC C(CCCCCCCCCCC/C=C\CC[C@H]([C@@H](CCCCCCCCCCCCC1=C[C@H](C)OC1=O)O)O)CC is A member of the class of cohibins in which the long-chain dihydroxyalkyl group at position 3 is specified as 13,14-dihydroxydotriacont-17-en-1-yl. NB The absolute configuration of the stereocentre at position 5 on the furanone ring is known to be S, but only the relative configuration of the diol moiety has been assigned as threo. It has not yet been established whether it is the (R,R)-diol (as shown here) or the (S,S)-diol. It has the role of mouse metabolite . It has the role of rat metabolite . It is also related to or classified as cohibin .
The molecule C1(=CC(OC(=C1)C(C(/C=C/C(=C/C(/C=C(/C)\CC(CCCCCC)C)C)/C)O)(C)C)=O)O C1(=CC(OC(=C1)C(C(/C=C/C(=C/C(/C=C(/C)\CC(CCCCCC)C)C)/C)O)(C)C)=O)O is verapyrone B aglycone. It has the role of fungal metabolite . It is also related to or classified as pyranone  .
The molecule P(=O)(O[C@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1NC(=O)C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)OC(=O)C[C@H](O)CCCCCCC)CO[C@@H]2O[C@@H]([C@@H](OP(=O)(O)O)[C@@H]([C@H]2NC(=O)CC(=O)CCCCCCCCCCC)OC(=O)C[C@H](O)CCCCCCC)CO)(O)O P(=O)(O[C@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1NC(=O)C[C@H](OC(=O)CCCCCCCCCCC)CCCCCCCCCCC)OC(=O)C[C@H](O)CCCCCCC)CO[C@@H]2O[C@@H]([C@@H](OP(=O)(O)O)[C@@H]([C@H]2NC(=O)CC(=O)CCCCCCCCCCC)OC(=O)C[C@H](O)CCCCCCC)CO)(O)O is S. salinus M19-40T lipid A. It is also related to or classified as lipopolysaccharide  .
The molecule Cc1ccc(C)c(c1)N=C=O Cc1ccc(C)c(c1)N=C=O is an isocyanate that consists of phenyl isocyanate bearing two additional methyl substituents at positions 2 and 5. It has the role of hapten . It is also related to or classified as isocyanates .
The molecule O1C(OC=2C=3OC=C(C(=O)C3C=CC2O)C4=CC=C(OC)C=C4)C(O)C(O)C(O)C1 O1C(OC=2C=3OC=C(C(=O)C3C=CC2O)C4=CC=C(OC)C=C4)C(O)C(O)C(O)C1 is Retusin 8-O-arabinoside. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .
The molecule [NH4+].[NH4+].Cl[Pd--](Cl)(Cl)(Cl)(Cl)Cl [NH4+].[NH4+].Cl[Pd--](Cl)(Cl)(Cl)(Cl)Cl is A salt comprising separate ammonium cations and octahedral [PdCl6](2-) anions. It is also related to or classified as ammonium salt .
The molecule CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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 CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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 is an acyl-CoA having acetyl as its S-acetyl component. It has the role of coenzyme . It has the role of effector . It has the role of acyl donor . It has the role of fundamental metabolite . Its functional parent is coenzyme A . Its functional parent is acetic acid . It is a conjugate acid of acetyl-CoA(4-) . It is also related to or classified as acyl-CoA  .
The molecule C1(=C(C(OC(=C1)C(C(/C=C/C(=C/C(/C=C(/C)\CC(CCCCCC)C)C)/C)O)(C)C)=O)[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)[O-] C1(=C(C(OC(=C1)C(C(/C=C/C(=C/C(/C=C(/C)\CC(CCCCCC)C)C)/C)O)(C)C)=O)[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)[O-] is major microspecies at pH 7.3. It has the role of fungal metabolite . It is also related to or classified as pyranone  . It is also related to or classified as monosaccharide derivative .
The molecule CCCCCCCCCCCC/C=C\CC[C@H]([C@@H](CCCCCCCCCCCCCCC1=C[C@H](C)OC1=O)O)O CCCCCCCCCCCC/C=C\CC[C@H]([C@@H](CCCCCCCCCCCCCCC1=C[C@H](C)OC1=O)O)O is A member of the class of cohibins in which the long-chain dihydroxyalkyl group at position 3 is specified as 15,16-dihydroxydotriacont-19-en-1-yl. NB The absolute configuration of the stereocentre at position 5 on the furanone ring is known to be S, but only the relative configuration of the diol moiety has been assigned as threo. It has not yet been established whether it is the (R,R)-diol (as shown here) or the (S,S)-diol. It has the role of mouse metabolite . It has the role of rat metabolite . It is also related to or classified as cohibin .
The molecule O=C1O[C@](C2=CC=CC=C2)(C(=O)OC)C=3C1=C4N(C5=C(C(C(=O)N)=CC=C5)NC4=CC3)C O=C1O[C@](C2=CC=CC=C2)(C(=O)OC)C=3C1=C4N(C5=C(C(C(=O)N)=CC=C5)NC4=CC3)C is Dermacozine D. It is also related to or classified as aromatic amine , tertiary amino compound .
The molecule NC(=O)C1CCCNC1 NC(=O)C1CCCNC1 is the amide resulting from the formal condensation of nipecotic acid with ammonia. It is also related to or classified as piperidinecarboxamide .
The molecule [Zn++].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[O-]S([O-])(=O)=O [Zn++].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[O-]S([O-])(=O)=O is A hydrate that is the heptahydrate form of zinc sulfate. It is also related to or classified as hydrate , metal sulfate .
The molecule CC1C=C(CCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCC)O)O)C(=O)O1 CC1C=C(CCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCC)O)O)C(=O)O1 is an artemoin in which the two hydroxy groups on the C-30 side-chain are located at positions 19 and 20. It has the role of mouse metabolite . It has the role of plant metabolite . It has the role of rat metabolite . It is also related to or classified as artemoin .
The molecule O=C1C=2OC([C@H]3C[C@H](OC(=O)C)[C@@H](C[C@H]3C2C(=O)C=4C1=C(O)C(=C(O)C4)C)C)(C)C O=C1C=2OC([C@H]3C[C@H](OC(=O)C)[C@@H](C[C@H]3C2C(=O)C=4C1=C(O)C(=C(O)C4)C)C)(C)C is [(2R,3S,4aS,12bR)-8,10-dihydroxy-2,5,5,9-tetramethyl-7,12-dioxo-1,2,3,4,4a,12b-hexahydronaphtho[2,3-c]isochromen-3-yl] acetate. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule O1C23C(C4(C(C5(C(C(CC5)C(C/C=C/C(OC6OC(C(O)C(O)C6O)CO)(C)C)C)(CC4)C)C)C=C2)C1OC)CCC(OC7OC(C(O)C(O)C7O)CO)C3(C)C O1C23C(C4(C(C5(C(C(CC5)C(C/C=C/C(OC6OC(C(O)C(O)C6O)CO)(C)C)C)(CC4)C)C)C=C2)C1OC)CCC(OC7OC(C(O)C(O)C7O)CO)C3(C)C is Goyaglycoside g.  It is also related to or classified as glycoside  . It is also related to or classified as cucurbitacin .
The molecule [H]O[Sb]([O-])([O-])=O [H]O[Sb]([O-])([O-])=O is A divalent inorganic anion obtained by removal of two protons from antimonic acid. It is a conjugate acid of antimonate(3-) . It is also related to or classified as antimony oxoanion , divalent inorganic anion .
The molecule CC1C=C(CCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCC)O)O)C(=O)O1 CC1C=C(CCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCC)O)O)C(=O)O1 is an artemoin in which the two hydroxy groups on the C-30 side-chain are located at positions 17 and 18. It has the role of mouse metabolite . It has the role of plant metabolite . It has the role of rat metabolite . It is also related to or classified as artemoin .
The molecule O=C1C=2OC([C@H]3C[C@H](O)[C@@H](C[C@H]3C2C(=O)C=4C1=C(O)C(=C(O)C4)C)C)(C)C O=C1C=2OC([C@H]3C[C@H](O)[C@@H](C[C@H]3C2C(=O)C=4C1=C(O)C(=C(O)C4)C)C)(C)C is 10-dihydro-12-hydroxynaphterpin. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule Nc1cnn(C(=O)C(\[O-])=C\C=C\C([O-])=O)c(=O)c1Cl Nc1cnn(C(=O)C(\[O-])=C\C=C\C([O-])=O)c(=O)c1Cl is A monocarboxylic acid anion arising from deprotonation of the carboxy and enol groups of 5-amino-4-chloro-2-(2-hydroxymuconoyl)pyridazin-3(2H)-one; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .
The molecule NC(=O)[C@@H]1CCC[NH2+]C1 NC(=O)[C@@H]1CCC[NH2+]C1 is the cation resulting from the protonation of the piperidine nitrogen of (R)-nipecotamide. It is a conjugate acid of (R)-nipecotamide . It is also related to or classified as ammonium ion derivative .
The molecule O1C(CC(=O)C2=C1C=CC(OC)=C2)C3=CC(OC)=C(OC)C=C3 O1C(CC(=O)C2=C1C=CC(OC)=C2)C3=CC(OC)=C(OC)C=C3 is 6,3',4'-Trimethoxyflavanone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .
The molecule CC(=O)OP(O)(O)=O CC(=O)OP(O)(O)=O is an acyl monophosphate in which the acyl group specified is acetyl. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is a conjugate acid of acetyl phosphate(1-) . It is also related to or classified as acyl monophosphate  .
The molecule [H][Cl+][H] [H][Cl+][H] is chloronium. It is a conjugate acid of hydrogen chloride . It is also related to or classified as onium cation .
The molecule CC(O)C(C)O CC(O)C(C)O is A butanediol in which hydroxylation is at C-2 and C-3. It is also related to or classified as glycol  . It is also related to or classified as secondary alcohol  . It is also related to or classified as butanediol  .
The molecule CC1C=C(CCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCC)O)O)C(=O)O1 CC1C=C(CCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCC)O)O)C(=O)O1 is an artemoin in which the two hydroxy groups on the C-30 side-chain are located at positions 15 and 16. It has the role of mouse metabolite . It has the role of plant metabolite . It has the role of rat metabolite . It is also related to or classified as artemoin .
The molecule CC(C)=CCc1c(O)c(CC=C(C)C)c2[nH]c3c(O)cccc3c(=O)c2c1O CC(C)=CCc1c(O)c(CC=C(C)C)c2[nH]c3c(O)cccc3c(=O)c2c1O is Atalaphylline. Its functional parent is acridone . It is also related to or classified as acridines .
The molecule C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N1)CC(C)C)CC3=CNC=N3)CCCNC(=N)N)CO)CCSC)CC4=CNC5=CC=CC=C54)NC(=O)CCNC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]6CCCN6C(=O)[C@@H]7CCCN7C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)C(=O)O)O is a synthetic 25-membered heterodetic cyclic peptide consisting of a 14-membered linear component attached to an 11-membered cyclic portion. A CK2 inhibitor with potential antineoplastic activity. It has a role as an apoptosis inducer, an antineoplastic agent, an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor and an angiogenesis modulating agent. It is a heterodetic cyclic peptide and a polypeptide.
The molecule [H]C(=O)C([H])=C([H])C([H])=C(O)C([O-])=O [H]C(=O)C([H])=C([H])C([H])=C(O)C([O-])=O is the conjugate base of 2-hydroxy-6-oxohexa-2,4-dienoic acid; major species at pH 7.3. It is also related to or classified as 6-oxo monocarboxylic acid anion , hydroxy monocarboxylic acid anion .
The molecule CNC[C@@H]1OCCC2=C1SC=C2 CNC[C@@H]1OCCC2=C1SC=C2 is A member of the class of thienopyrans that is 4,7-dihydro-5H-thieno[2,3-c]pyran substituted by a (methylamino)methyl at position 7S. It is a trace amine-associated receptor 1 and serotonin 5-HT1A receptors agonist that has demonstrated efficacy in the treatment of patients with schizophrenia. It has the role of trace amine-associated receptor 1 agonist . It has the role of antidepressant . It has the role of psychotropic drug . It has the role of antipsychotic agent . It has the role of serotonergic agonist . It is also related to or classified as thienopyran , secondary amino compound .
The molecule CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CC([O-])=O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C([O-])=O CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CC([O-])=O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C([O-])=O is dizwitterionic form of Ile(5)-angiotensin II (1-7) having both carboxy groups deprotonated and the aspartyl amino group and arginine side-chain protonated. It is also related to or classified as amino-acid zwitterion .
The molecule C(C[C@@H](C(=O)O)N)CNCCCN is the L-alpha-amino acid that is spermidine (1,5,10-triazadecane) carboxylated with S-configuration at the 2-position. It is a conjugate base of a carboxyspermidine(2+). It derives from a hydride of a spermidine.
The molecule C\C(=C\C\C=C(/C)C(O)=O)[C@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O C\C(=C\C\C=C(/C)C(O)=O)[C@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O is an L-proline derivative that is L-proline substituted by a carboxymethyl group at position 3 and a 6-carboxyhepta-2,5-dien-2-yl group at position 4. It is isolated from the red alga, Chondria armata. It has the role of marine metabolite . It has the role of algal metabolite . It is a conjugate acid of isodomoate A(2-) . It is also related to or classified as tricarboxylic acid , pyrrolidinecarboxylic acid , olefinic compound , L-proline derivative .
The molecule O=C1NC(C(=O)NC1C(C)C)CC=2C3=C(C=CC=C3)N(C2)CC=C(C)C O=C1NC(C(=O)NC1C(C)C)CC=2C3=C(C=CC=C3)N(C2)CC=C(C)C is 3-[[1-(3-methylbut-2-enyl)indol-3-yl]methyl]-6-propan-2-ylpiperazine-2,5-dione. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule CC(=O)CC(=O)C1=C(C2=C(C=C1CC(=O)OC)C(=O)C3=C(C2=O)C(=CC=C3)O)[O-] is a phenolate anion resulting from the removal of a proton from the phenolic hydroxy group at position 5 of methyl nogalonate. The major species at pH 7.3. It is a conjugate base of a methyl nogalonate.
The molecule OC(=O)CCCOc1ccc(Cl)cc1Cl OC(=O)CCCOc1ccc(Cl)cc1Cl is A monocarboxylic acid that is butyric acid in which one of the hydrogens at position 4 is replaced by a 2,4-dichlorophenoxy group. A selective post-emergence herbicide. It has the role of synthetic auxin . It has the role of agrochemical . It has the role of phenoxy herbicide . It is a conjugate acid of 4-(2,4-dichlorophenoxy)butanoate .   It is also related to or classified as organochlorine compound  . It is also related to or classified as monocarboxylic acid , aromatic ether .
The molecule C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@H](O)CC1=CC(=O)CC[C@]31C C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@H](O)CC1=CC(=O)CC[C@]31C is an androstanoid that is testosterone substituted by a alpha-hydroxy group at position 7. A natural product found in Daphnia magna exposed to the biocide tributyltin. It has the role of androgen . It has the role of mouse metabolite . It has the role of Daphnia magna metabolite . Its functional parent is testosterone . It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as 7alpha-hydroxy steroid  . It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as androstanoid .
The molecule O=C1N(CC(=O)O[C@H]([C@@H](C(=O)[C@@](O)(C)C(NCC(NC(C=C1)=C)=O)=O)C)CCCCCCCCCCC(CC)C)C O=C1N(CC(=O)O[C@H]([C@@H](C(=O)[C@@](O)(C)C(NCC(NC(C=C1)=C)=O)=O)C)CCCCCCCCCCC(CC)C)C is BE-43547-B2. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .
The molecule CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(O)=O CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(O)=O is an angiotensin compound consisting of the linear heptapeptide sequence L-Asp-L-Arg-L-Val-L-Tyr-L-Ile-L-His-L-Pro. It has the role of vasodilator agent . It is also related to or classified as angiotensin .
The molecule CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[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)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O is a sialotriaosylceramide consisting of beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of ceramide(d18:1/23:0). It has a role as a mouse metabolite. It derives from a tricosanoic acid.
The molecule C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=NC=C3)O[C@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@H](C)CO C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=NC=C3)O[C@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@H](C)CO is 2-fluoro-N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-4-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .
The molecule O1C(C(O)C(O)C(O)C1OC2=CC=C(C3OC4=C(C(=O)C3)C=CC(O)=C4)C=C2)COC(=O)C O1C(C(O)C(O)C(O)C1OC2=CC=C(C3OC4=C(C(=O)C3)C=CC(O)=C4)C=C2)COC(=O)C is 6''-Acetylliquiritin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule Oc1c(Cl)cc(cc1Cl)N=C1C=CC(=O)C=C1 Oc1c(Cl)cc(cc1Cl)N=C1C=CC(=O)C=C1 is 1,4-benzoquinone imine having a 3,5-dichloro-4-hydroxyphenyl substituent attached to the nitrogen atom. Its functional parent is 1,4-benzoquinone imine . Its functional parent is indophenol . It is also related to or classified as dichlorobenzene  . It is also related to or classified as quinone imine .
The molecule [O-]C(=O)CN(CC([O-])=O)Cc1cccc(n1)-c1cc(cc(n1)-c1cccc(CN(CC([O-])=O)CC([O-])=O)n1)C12OOC(c3ccccc13)c1ccccc21 [O-]C(=O)CN(CC([O-])=O)Cc1cccc(n1)-c1cc(cc(n1)-c1cccc(CN(CC([O-])=O)CC([O-])=O)n1)C12OOC(c3ccccc13)c1ccccc21 is ep-atta(4-). Its functional parent is atta(4-) . It is also related to or classified as tetracarboxylic acid anion .