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(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;(2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;cobalt(2+);3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(4Z,9Z,14Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydrocorrin-3-yl]propanoylamino]propan-2-yl phosphate;7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione;[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] hexadecanoate;2-methyl-3-[(Z)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione;pyridine-3-carboxamide;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol;cyanide

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 43ebaf89-6eed-4099-a9bd-603987e81213
Taxonomy Organoheterocyclic compounds > Tetrapyrroles and derivatives > Corrinoids > Cobalamin derivatives
IUPAC Name (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;(2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;cobalt(2+);3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(4Z,9Z,14Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydrocorrin-3-yl]propanoylamino]propan-2-yl phosphate;7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione;[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] hexadecanoate;2-methyl-3-[(Z)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione;pyridine-3-carboxamide;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol;cyanide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C62H88N13O14P.C36H60O2.C31H46O2.C29H50O2.C28H44O.C19H19N7O6.C17H20N4O6.C12H17N4OS.C10H16N2O3S.C9H17NO5.C8H11NO3.C6H6N2O.C6H8O6.CN.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6;1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33;1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29;1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4;20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28;1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15;1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9;1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;1-5-8(12)7(4-11)6(3-10)2-9-5;7-6(9)5-2-1-3-8-4-5;7-1-2(8)5-3(9)4(10)6(11)12-5;1-2;/h20-21,23,28,31,34-37,41,52-53,57,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86);20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3;7-8,18-20,22-24H,9-17,21H2,1-6H3;20-22,30H,9-19H2,1-8H3;9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3;1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30);3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27);5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);6-7,9H,1-5H2,(H,13,14)(H2,11,12,15);7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);2,10-12H,3-4H2,1H3;1-4H,(H2,7,9);2,5,7-10H,1H2;;/q;;;;;;;+1;;;;;;-1;+2/p-1/b42-23-,54-32-,55-33-;23-20+,27-26+,31-22+,32-28+;25-20-;;10-9+,23-12+,24-13-;;;;;;;;;;/t;;;21-,22-,29-;20-,22+,25-,26+,27-,28+;12-;11-,12+,14-;;6-,7-,9-;7-;;;2-,5+;;/m...1000.00..0../s1
InChI Key GSAGGOFGQZMCAZ-RSSMPZOGSA-M
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C274H401CoN35O52PS2+
Molecular Weight 5171.00 g/mol
Exact Mass 5169.838796 g/mol
Topological Polar Surface Area (TPSA) 1510.00 Ų
XlogP 0.00

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;(2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;cobalt(2+);3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(4Z,9Z,14Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydrocorrin-3-yl]propanoylamino]propan-2-yl phosphate;7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione;[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] hexadecanoate;2-methyl-3-[(Z)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione;pyridine-3-carboxamide;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol;cyanide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 99.99% 98.95%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 99.99% 95.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 99.96% 99.23%
CHEMBL1914 P06276 Butyrylcholinesterase 99.94% 95.00%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 99.87% 95.52%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 99.73% 93.10%
CHEMBL1293249 Q13887 Kruppel-like factor 5 99.61% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.53% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 99.30% 96.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 99.19% 89.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 98.84% 93.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.73% 99.17%
CHEMBL226 P30542 Adenosine A1 receptor 98.47% 95.93%
CHEMBL2535 P11166 Glucose transporter 98.27% 98.75%
CHEMBL2179 P04062 Beta-glucocerebrosidase 98.18% 85.31%
CHEMBL202 P00374 Dihydrofolate reductase 98.14% 89.92%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.07% 96.09%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 97.95% 95.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.91% 93.56%
CHEMBL236 P41143 Delta opioid receptor 97.65% 99.35%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 97.65% 96.90%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 97.44% 95.83%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 97.27% 97.29%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 96.15% 92.68%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 95.88% 95.34%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 95.84% 85.94%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 95.67% 96.00%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 95.66% 96.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 95.63% 89.34%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 95.36% 97.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 95.23% 96.47%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 94.87% 82.38%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 94.78% 98.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.67% 97.09%
CHEMBL3524 P56524 Histone deacetylase 4 94.58% 92.97%
CHEMBL3401 O75469 Pregnane X receptor 94.55% 94.73%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 94.49% 87.16%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.35% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.78% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.28% 95.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.11% 97.36%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 92.15% 98.75%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 91.91% 96.67%
CHEMBL1829 O15379 Histone deacetylase 3 91.71% 95.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 91.65% 91.81%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.34% 90.08%
CHEMBL3192 Q9BY41 Histone deacetylase 8 91.32% 93.99%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 91.15% 100.00%
CHEMBL3180 O00748 Carboxylesterase 2 91.09% 90.00%
CHEMBL284 P27487 Dipeptidyl peptidase IV 91.05% 95.69%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 90.98% 97.23%
CHEMBL4302 P08183 P-glycoprotein 1 90.97% 92.98%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.83% 100.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 90.57% 94.66%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 90.17% 96.25%
CHEMBL2514 O95665 Neurotensin receptor 2 90.13% 100.00%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 89.28% 98.46%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 89.14% 91.79%
CHEMBL325 Q13547 Histone deacetylase 1 89.04% 95.92%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 88.89% 92.50%
CHEMBL1781 P11387 DNA topoisomerase I 88.63% 97.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.05% 97.25%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 88.05% 89.44%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 87.92% 90.24%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 87.44% 97.47%
CHEMBL1628481 P35414 Apelin receptor 86.83% 97.89%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 86.76% 89.67%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 86.43% 88.42%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 86.33% 91.03%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 86.29% 94.08%
CHEMBL5028 O14672 ADAM10 86.17% 97.50%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 85.80% 83.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.80% 91.07%
CHEMBL1892 Q04609 Glutamate carboxypeptidase II 85.46% 97.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.48% 97.14%
CHEMBL2000 P03952 Plasma kallikrein 83.34% 93.92%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 83.00% 98.00%
CHEMBL2243 O00519 Anandamide amidohydrolase 82.88% 97.53%
CHEMBL1937 Q92769 Histone deacetylase 2 82.39% 94.75%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 82.39% 85.00%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 82.20% 99.17%
CHEMBL230 P35354 Cyclooxygenase-2 81.98% 89.63%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.98% 95.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.01% 95.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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Cross-Links

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PubChem 54742561
NPASS NPC115723