1-[(3S,10S,13S,16S)-3,16-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
| Internal ID | 78103e1a-086a-41bc-9430-9c89438a34da |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives |
| IUPAC Name | 1-[(3S,10S,13S,16S)-3,16-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone |
| SMILES (Canonical) | CC(=O)C1C(CC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O |
| SMILES (Isomeric) | CC(=O)C1[C@H](CC2[C@@]1(CCC3C2CCC4[C@@]3(CC[C@@H](C4)O)C)C)O |
| InChI | InChI=1S/C21H34O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h13-19,23-24H,4-11H2,1-3H3/t13?,14-,15?,16?,17?,18-,19?,20-,21-/m0/s1 |
| InChI Key | FGDFFHLIMDMCJI-ATWKXRTOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H34O3 |
| Molecular Weight | 334.50 g/mol |
| Exact Mass | 334.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 4.30 |
| There are no found synonyms. |
![2D Structure of 1-[(3S,10S,13S,16S)-3,16-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone](https://plantaedb.com/storage/docs/compounds/2023/11/6f40ead0-85ed-11ee-b38e-cdbd8e5067a6.jpg "2D Structure of 1-[(3S,10S,13S,16S)-3,16-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.47% | 96.09% |
| CHEMBL204 | P00734 | Thrombin | 90.67% | 96.01% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.27% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.75% | 91.19% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.49% | 89.05% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.07% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.34% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.57% | 96.43% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.52% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.69% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.44% | 96.95% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.40% | 97.50% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.12% | 98.10% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.08% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.02% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162903867 |
| LOTUS | LTS0060449 |
| wikiData | Q104994827 |