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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+);(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide;[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-tetraen-1-ol;pyridine-3-carboxamide;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol;cyanide;hydrochloride

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 682dbe6c-3fb7-49a1-859b-615fc7fc1d4c
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+);(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide;[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-tetraen-1-ol;pyridine-3-carboxamide;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol;cyanide;hydrochloride
SMILES (Canonical) CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C.CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5=NC4=C(C6=NC(=CC7=NC(=C(C8=NC5(C(C8CCC(=O)N)(C)CC(=O)N)C)C)C(C7CCC(=O)N)(C)CC(=O)N)C(C6CCC(=O)N)(C)C)C)CC(=O)N)C)O.CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O.CC1=C(C2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C)C.CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO.CC1=NC=C(C(=C1O)CO)CO.CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C.CC(C)(CO)C(C(=O)NCCCO)O.[C-]#N.C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2.C1=CC(=CN=C1)C(=O)N.C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N.C(C(C1C(=C(C(=O)O1)O)O)O)O.Cl.[Co+2]
SMILES (Isomeric) CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C.CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC\4(C(C5=N/C4=C(\C6=N/C(=C\C7=N/C(=C(\C8=NC5(C(C8CCC(=O)N)(C)CC(=O)N)C)/C)/C(C7CCC(=O)N)(C)CC(=O)N)/C(C6CCC(=O)N)(C)C)/C)CC(=O)N)C)O.CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O.CC1=C(C2=C(CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=C1O)C)C.CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO.CC1=NC=C(C(=C1O)CO)CO.C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C.CC(C)(CO)C(C(=O)NCCCO)O.[C-]#N.C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2.C1=CC(=CN=C1)C(=O)N.C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N.C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O.Cl.[Co+2]
InChI InChI=1S/C62H88N13O14P.C29H50O2.C28H44O.C20H30O.C19H19N7O6.C17H20N4O6.C12H17N4OS.C10H16N2O3S.C9H19NO4.C8H11NO3.C6H6N2O.C6H8O6.CN.ClH.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;1-20(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;1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5;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(2,6-12)7(13)8(14)10-4-3-5-11;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);20-22,30H,9-19H2,1-8H3;9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3;6,8-9,11-13,21H,7,10,14-15H2,1-5H3;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);7,11-13H,3-6H2,1-2H3,(H,10,14);2,10-12H,3-4H2,1H3;1-4H,(H2,7,9);2,5,7-10H,1H2;;1H;/q;;;;;;+1;;;;;;-1;;+2/p-1/b42-23-,54-32-,55-33-;;10-9+,23-12+,24-13-;9-6+,12-11+,16-8+,17-13+;;;;;;;;;;;/t;21-,22-,29-;20-,22+,25-,26+,27-,28+;;12-;11-,12+,14-;;6-,7-,9-;;;;2-,5+;;;/m.10.00.0...0.../s1
InChI Key OEAZWGYJQSTMHE-XLYNUAQISA-M
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C227H328ClCoN35O48PS2+
Molecular Weight 4505.00 g/mol
Exact Mass 4503.256763 g/mol
Topological Polar Surface Area (TPSA) 1460.00 Ų
XlogP 0.00
Atomic LogP (AlogP) 22.88
H-Bond Acceptor 67
H-Bond Donor 40
Rotatable Bonds 82

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+);(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide;[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-tetraen-1-ol;pyridine-3-carboxamide;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol;cyanide;hydrochloride

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8146 81.46%
Caco-2 - 0.8590 85.90%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.3830 38.30%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7919 79.19%
OATP1B3 inhibitior + 0.9359 93.59%
MATE1 inhibitior - 0.8646 86.46%
OCT2 inhibitior - 0.7061 70.61%
BSEP inhibitior + 0.9410 94.10%
P-glycoprotein inhibitior + 0.7420 74.20%
P-glycoprotein substrate + 0.8691 86.91%
CYP3A4 substrate + 0.7692 76.92%
CYP2C9 substrate - 0.8022 80.22%
CYP2D6 substrate - 0.8506 85.06%
CYP3A4 inhibition + 0.5254 52.54%
CYP2C9 inhibition - 0.6927 69.27%
CYP2C19 inhibition - 0.6321 63.21%
CYP2D6 inhibition - 0.8441 84.41%
CYP1A2 inhibition - 0.6773 67.73%
CYP2C8 inhibition + 0.8901 89.01%
CYP inhibitory promiscuity - 0.8080 80.80%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.5005 50.05%
Eye corrosion - 0.9741 97.41%
Eye irritation - 0.8954 89.54%
Skin irritation - 0.7489 74.89%
Skin corrosion - 0.9058 90.58%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7210 72.10%
Micronuclear + 0.8400 84.00%
Hepatotoxicity - 0.5391 53.91%
skin sensitisation - 0.8150 81.50%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.9553 95.53%
Acute Oral Toxicity (c) III 0.5626 56.26%
Estrogen receptor binding - 0.7314 73.14%
Androgen receptor binding + 0.7779 77.79%
Thyroid receptor binding + 0.8182 81.82%
Glucocorticoid receptor binding + 0.8605 86.05%
Aromatase binding + 0.8229 82.29%
PPAR gamma + 0.8061 80.61%
Honey bee toxicity - 0.5760 57.60%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9960 99.60%

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 99.96% 98.95%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 99.96% 95.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 99.85% 99.23%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 99.75% 93.10%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.68% 91.11%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 99.65% 95.52%
CHEMBL1293249 Q13887 Kruppel-like factor 5 99.63% 86.33%
CHEMBL1914 P06276 Butyrylcholinesterase 99.44% 95.00%
CHEMBL226 P30542 Adenosine A1 receptor 99.23% 95.93%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 99.16% 93.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 97.77% 85.31%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 97.75% 97.23%
CHEMBL2535 P11166 Glucose transporter 97.71% 98.75%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.67% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.64% 89.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 97.53% 96.38%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.02% 99.17%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 96.74% 92.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 96.53% 97.36%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 96.42% 82.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.39% 96.09%
CHEMBL325 Q13547 Histone deacetylase 1 96.15% 95.92%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 96.13% 96.90%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 96.06% 97.33%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 95.82% 89.34%
CHEMBL4302 P08183 P-glycoprotein 1 95.67% 92.98%
CHEMBL1829 O15379 Histone deacetylase 3 95.59% 95.00%
CHEMBL236 P41143 Delta opioid receptor 95.49% 99.35%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 95.36% 95.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.32% 97.09%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 95.23% 87.16%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 94.93% 91.03%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.53% 96.00%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 94.19% 85.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 94.18% 95.83%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.54% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 93.54% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.46% 95.89%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 93.29% 98.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.07% 95.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 93.02% 96.47%
CHEMBL2514 O95665 Neurotensin receptor 2 92.49% 100.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 92.27% 97.29%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 92.18% 95.34%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 92.12% 98.75%
CHEMBL284 P27487 Dipeptidyl peptidase IV 91.80% 95.69%
CHEMBL202 P00374 Dihydrofolate reductase 91.10% 89.92%
CHEMBL1937 Q92769 Histone deacetylase 2 91.02% 94.75%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 91.00% 96.67%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 90.62% 96.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 90.17% 94.66%
CHEMBL1628481 P35414 Apelin receptor 89.86% 97.89%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 89.74% 91.79%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 89.28% 88.42%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.39% 91.07%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.37% 94.45%
CHEMBL1892 Q04609 Glutamate carboxypeptidase II 87.97% 97.50%
CHEMBL288 Q08499 Phosphodiesterase 4D 87.83% 97.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.76% 100.00%
CHEMBL3902 P09211 Glutathione S-transferase Pi 87.04% 93.81%
CHEMBL1977 P11473 Vitamin D receptor 86.96% 99.43%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.16% 95.50%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 86.06% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.63% 94.00%
CHEMBL5028 O14672 ADAM10 85.55% 97.50%
CHEMBL2243 O00519 Anandamide amidohydrolase 85.39% 97.53%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.08% 97.25%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.00% 100.00%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 84.15% 98.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 84.11% 90.24%
CHEMBL3192 Q9BY41 Histone deacetylase 8 83.67% 93.99%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.40% 90.08%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.37% 99.15%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 81.30% 99.17%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 81.23% 96.25%
CHEMBL1781 P11387 DNA topoisomerase I 81.00% 97.00%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 80.77% 95.00%

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 54742560
NPASS NPC225416