(3S,4R,8R,9S,10R,13S,14S,17Z)-17-ethylidene-3,4-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-16-one
| Internal ID | 60538253-9211-4d4b-98df-97114b074126 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids > Androgens and derivatives |
| IUPAC Name | (3S,4R,8R,9S,10R,13S,14S,17Z)-17-ethylidene-3,4-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-16-one |
| SMILES (Canonical) | CC=C1C(=O)CC2C1(CCC3C2CC=C4C3(CCC(C4O)O)C)C |
| SMILES (Isomeric) | C/C=C/1\C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H]([C@@H]4O)O)C)C |
| InChI | InChI=1S/C21H30O3/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/h4,6,12,14,16-17,19,22,24H,5,7-11H2,1-3H3/b13-4+/t12-,14+,16+,17+,19-,20-,21-/m1/s1 |
| InChI Key | QAKWWXLYSGFAQN-DPTUMOBZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O3 |
| Molecular Weight | 330.50 g/mol |
| Exact Mass | 330.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
![2D Structure of (3S,4R,8R,9S,10R,13S,14S,17Z)-17-ethylidene-3,4-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-16-one](https://plantaedb.com/storage/docs/compounds/2023/11/1b553400-85ae-11ee-92f6-c10027db2730.jpg "2D Structure of (3S,4R,8R,9S,10R,13S,14S,17Z)-17-ethylidene-3,4-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.78% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.03% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.90% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.99% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.30% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.94% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.29% | 94.75% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.56% | 97.05% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.68% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.32% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.51% | 96.43% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.04% | 89.00% |
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.
| Aglaia mariannensis |
| Ekebergia capensis |
| Melia volkensii |
| PubChem | 10853920 |
| LOTUS | LTS0106387 |
| wikiData | Q105217488 |