Cyanocobalamin; tannic acid; zinc acetate
| Internal ID | bbc6f37d-00f1-4c8c-ac54-50c4f5ef317d |
| Taxonomy | Organoheterocyclic compounds > Tetrapyrroles and derivatives > Corrinoids > Cobalamin derivatives |
| IUPAC Name | cobalt(2+);[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-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]propan-2-yl hydrogen phosphate;cyanide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C62H90N13O14P.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;1-2;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q;-1;+2/p-1 |
| InChI Key | AGVAZMGAQJOSFJ-UHFFFAOYSA-M |
| Popularity | 11,262 references in papers |
| Molecular Formula | C63H89CoN14O14P |
| Molecular Weight | 1356.40 g/mol |
| Exact Mass | 1355.575224 g/mol |
| Topological Polar Surface Area (TPSA) | 473.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 4.04 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 26 |
| RefChem:54910 |
| Cyanocobalamin; tannic acid; zinc acetate |
| Anacobin |
| Cytobion |
| Ducobee |
| Nagravon |
| Poyamin |
| Rubripca |
| Sytobex |
| Vitarubin |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8798 | 87.98% |
| Caco-2 | - | 0.8586 | 85.86% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.4057 | 40.57% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8000 | 80.00% |
| OATP1B3 inhibitior | + | 0.9332 | 93.32% |
| MATE1 inhibitior | - | 0.8688 | 86.88% |
| OCT2 inhibitior | - | 0.6811 | 68.11% |
| BSEP inhibitior | + | 0.9179 | 91.79% |
| P-glycoprotein inhibitior | + | 0.7428 | 74.28% |
| P-glycoprotein substrate | + | 0.8457 | 84.57% |
| CYP3A4 substrate | + | 0.7489 | 74.89% |
| CYP2C9 substrate | + | 0.6032 | 60.32% |
| CYP2D6 substrate | - | 0.8649 | 86.49% |
| CYP3A4 inhibition | + | 0.6021 | 60.21% |
| CYP2C9 inhibition | - | 0.8600 | 86.00% |
| CYP2C19 inhibition | - | 0.6855 | 68.55% |
| CYP2D6 inhibition | - | 0.8656 | 86.56% |
| CYP1A2 inhibition | - | 0.8488 | 84.88% |
| CYP2C8 inhibition | + | 0.8455 | 84.55% |
| CYP inhibitory promiscuity | - | 0.8087 | 80.87% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.4830 | 48.30% |
| Eye corrosion | - | 0.9761 | 97.61% |
| Eye irritation | - | 0.8959 | 89.59% |
| Skin irritation | - | 0.7529 | 75.29% |
| Skin corrosion | - | 0.9091 | 90.91% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6744 | 67.44% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.7159 | 71.59% |
| skin sensitisation | - | 0.8227 | 82.27% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.8979 | 89.79% |
| Acute Oral Toxicity (c) | III | 0.5627 | 56.27% |
| Estrogen receptor binding | - | 0.8606 | 86.06% |
| Androgen receptor binding | + | 0.7709 | 77.09% |
| Thyroid receptor binding | + | 0.7646 | 76.46% |
| Glucocorticoid receptor binding | + | 0.8256 | 82.56% |
| Aromatase binding | + | 0.7921 | 79.21% |
| PPAR gamma | + | 0.8164 | 81.64% |
| Honey bee toxicity | - | 0.6267 | 62.67% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9733 | 97.33% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.21% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.57% | 89.63% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 96.76% | 93.10% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.08% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.87% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.78% | 94.73% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 94.96% | 95.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.48% | 94.00% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 91.45% | 80.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.27% | 96.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 90.87% | 95.00% |
| CHEMBL235 | P37231 | Peroxisome proliferator-activated receptor gamma | 90.75% | 95.39% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.42% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.37% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.08% | 99.15% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 89.06% | 87.67% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.33% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.61% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.12% | 99.23% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 85.51% | 92.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.01% | 96.90% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.91% | 97.29% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.79% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.43% | 95.56% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 83.29% | 99.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.44% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.38% | 96.47% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.94% | 93.00% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 81.67% | 98.46% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.65% | 95.89% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.42% | 98.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.07% | 89.34% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 80.20% | 97.56% |
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