Withacoagulin
| Internal ID | b917efe1-4f7f-4495-9a6e-45ce32b12992 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | (2R)-2-[(1R)-1-[(8R,9S,10R,13R,17S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H36O5/c1-16-14-24(33-25(31)19(16)15-29)28(4,32)22-11-10-20-18-9-8-17-6-5-7-23(30)27(17,3)21(18)12-13-26(20,22)2/h5,7-8,10,18,21-22,24,29,32H,6,9,11-15H2,1-4H3/t18-,21-,22-,24+,26-,27-,28+/m0/s1 |
| InChI Key | ZKTNOURYQAESEW-ZOKBQHMGSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C28H36O5 |
| Molecular Weight | 452.60 g/mol |
| Exact Mass | 452.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 3.50 |
| 3DG8L7689J |
| UNII-3DG8L7689J |
| (6R)-6-((1R)-1-((1S,3bR,9aR,9bS,11aR)-9a,11a-Dimethyl-9-oxo-1H,2H,3bh,4H,6H,9H,9ah,9bh,10H,11H,11ah-cyclopenta(a)phenanthren-1-yl)-1-hydroxyethyl)-3-(hydroxymethyl)-4-methyl-5,6-dihydro-2H-pyran-2-one |
| 601479-14-5 |
| Ergosta-2,5,14,24-tetraen-26-oic acid, 20,22,27-trihydroxy-1-oxo-, delta-lactone, (22R)- |
| CHEMBL2333676 |
| ERGOSTA-2,5,14,24-TETRAEN-26-OIC ACID, 20,22,27-TRIHYDROXY-1-OXO-, .DELTA.-LACTONE, (22R)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.68% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.34% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.84% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.43% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.56% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.44% | 96.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.81% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.76% | 100.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.12% | 93.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.50% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.81% | 94.73% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.71% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.59% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.10% | 93.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.95% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.54% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Withania coagulans |
| PubChem | 12115994 |
| LOTUS | LTS0077207 |
| wikiData | Q104888308 |