3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,14Z,17R,18R,19R)-2,7-bis(2-amino-2-oxoethyl)-3,13,17-tris(2-carboxyethyl)-18-(carboxymethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,23-hexahydrocorrin-8-yl]propanoic acid
| Internal ID | 905957a4-e136-4947-be54-9aec19703747 |
| Taxonomy | Organoheterocyclic compounds > Tetrapyrroles and derivatives |
| IUPAC Name | 3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,14Z,17R,18R,19R)-2,7-bis(2-amino-2-oxoethyl)-3,13,17-tris(2-carboxyethyl)-18-(carboxymethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,23-hexahydrocorrin-8-yl]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C45H62N6O12/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61/h18,23-26,40,49H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b28-18-,36-21-,39-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m1/s1 |
| InChI Key | VQSDHOVPGHJMRS-JMRIOVOXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H62N6O12 |
| Molecular Weight | 879.00 g/mol |
| Exact Mass | 878.44257143 g/mol |
| Topological Polar Surface Area (TPSA) | 322.00 Ų |
| XlogP | -0.50 |
| Atomic LogP (AlogP) | 4.72 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
![2D Structure of 3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,14Z,17R,18R,19R)-2,7-bis(2-amino-2-oxoethyl)-3,13,17-tris(2-carboxyethyl)-18-(carboxymethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,23-hexahydrocorrin-8-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/8f3d1090-8570-11ee-baa6-c1b1f48a70f1.jpg "2D Structure of 3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,14Z,17R,18R,19R)-2,7-bis(2-amino-2-oxoethyl)-3,13,17-tris(2-carboxyethyl)-18-(carboxymethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,23-hexahydrocorrin-8-yl]propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9389 | 93.89% |
| Caco-2 | - | 0.8504 | 85.04% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6772 | 67.72% |
| OATP2B1 inhibitior | - | 0.8630 | 86.30% |
| OATP1B1 inhibitior | + | 0.7856 | 78.56% |
| OATP1B3 inhibitior | + | 0.9149 | 91.49% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7822 | 78.22% |
| BSEP inhibitior | + | 0.7640 | 76.40% |
| P-glycoprotein inhibitior | + | 0.7466 | 74.66% |
| P-glycoprotein substrate | + | 0.7872 | 78.72% |
| CYP3A4 substrate | + | 0.6790 | 67.90% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8492 | 84.92% |
| CYP3A4 inhibition | - | 0.9239 | 92.39% |
| CYP2C9 inhibition | - | 0.6744 | 67.44% |
| CYP2C19 inhibition | - | 0.7764 | 77.64% |
| CYP2D6 inhibition | - | 0.9018 | 90.18% |
| CYP1A2 inhibition | - | 0.7406 | 74.06% |
| CYP2C8 inhibition | + | 0.7460 | 74.60% |
| CYP inhibitory promiscuity | - | 0.9122 | 91.22% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5641 | 56.41% |
| Eye corrosion | - | 0.9814 | 98.14% |
| Eye irritation | - | 0.9016 | 90.16% |
| Skin irritation | - | 0.7412 | 74.12% |
| Skin corrosion | - | 0.9067 | 90.67% |
| Ames mutagenesis | - | 0.6654 | 66.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4321 | 43.21% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5198 | 51.98% |
| skin sensitisation | - | 0.7939 | 79.39% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.9101 | 91.01% |
| Acute Oral Toxicity (c) | III | 0.5781 | 57.81% |
| Estrogen receptor binding | + | 0.7400 | 74.00% |
| Androgen receptor binding | + | 0.7550 | 75.50% |
| Thyroid receptor binding | + | 0.6091 | 60.91% |
| Glucocorticoid receptor binding | + | 0.6923 | 69.23% |
| Aromatase binding | + | 0.7027 | 70.27% |
| PPAR gamma | + | 0.7314 | 73.14% |
| Honey bee toxicity | - | 0.8002 | 80.02% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9679 | 96.79% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.31% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.20% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.85% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 92.07% | 93.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.89% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.88% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.13% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.09% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.26% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.00% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.73% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.60% | 85.14% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.18% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162869134 |
| LOTUS | LTS0231227 |
| wikiData | Q105291463 |