(3S,4S,5R,8R,9S,10R,13S,14S,17R)-17-ethyl-3,4-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
| Internal ID | 46eec29b-360b-404c-991d-4760a83edf19 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives |
| IUPAC Name | (3S,4S,5R,8R,9S,10R,13S,14S,17R)-17-ethyl-3,4-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one |
| SMILES (Canonical) | CCC1C(=O)CC2C1(CCC3C2CCC4C3(CCC(C4O)O)C)C |
| SMILES (Isomeric) | CC[C@H]1C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4O)O)C)C |
| InChI | InChI=1S/C21H34O3/c1-4-13-18(23)11-16-12-5-6-15-19(24)17(22)8-10-21(15,3)14(12)7-9-20(13,16)2/h12-17,19,22,24H,4-11H2,1-3H3/t12-,13+,14+,15+,16+,17+,19+,20-,21-/m1/s1 |
| InChI Key | KKKOTCYOROYVJG-ULVVBTIWSA-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 | 3.70 |
| There are no found synonyms. |
![2D Structure of (3S,4S,5R,8R,9S,10R,13S,14S,17R)-17-ethyl-3,4-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one](https://plantaedb.com/storage/docs/compounds/2023/11/a8c1bac0-8654-11ee-955e-1116077073b6.jpg "2D Structure of (3S,4S,5R,8R,9S,10R,13S,14S,17R)-17-ethyl-3,4-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one")
| 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 | 95.30% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.99% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.52% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.68% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.49% | 95.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.15% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.61% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.99% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.74% | 96.43% |
| CHEMBL204 | P00734 | Thrombin | 87.02% | 96.01% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.17% | 97.05% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.29% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.94% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.64% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.35% | 95.56% |
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.
| Heynea trijuga |
| Toona ciliata |
| PubChem | 13006364 |
| LOTUS | LTS0245908 |
| wikiData | Q105142229 |