(2R,3R,5S,8R,9S,10S,13S,14S,17E)-17-ethylidene-2,3-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one
| Internal ID | 5c1208f8-674f-4cb8-b76b-315e1d1c108c |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids > Androgens and derivatives |
| IUPAC Name | (2R,3R,5S,8R,9S,10S,13S,14S,17E)-17-ethylidene-2,3-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one |
| SMILES (Canonical) | CC=C1C(=O)CC2C1(CCC3C2CCC4C3(CC(C(C4)O)O)C)C |
| SMILES (Isomeric) | C/C=C\1/C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@H]([C@@H](C4)O)O)C)C |
| InChI | InChI=1S/C21H32O3/c1-4-14-17(22)10-16-13-6-5-12-9-18(23)19(24)11-21(12,3)15(13)7-8-20(14,16)2/h4,12-13,15-16,18-19,23-24H,5-11H2,1-3H3/b14-4-/t12-,13+,15-,16-,18+,19+,20+,21-/m0/s1 |
| InChI Key | SNBODTQYFCSFKC-UDHUVYIBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O3 |
| Molecular Weight | 332.50 g/mol |
| Exact Mass | 332.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of (2R,3R,5S,8R,9S,10S,13S,14S,17E)-17-ethylidene-2,3-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one](https://plantaedb.com/storage/docs/compounds/2023/11/61ff54e0-85af-11ee-b7b8-99f059441614.jpg "2D Structure of (2R,3R,5S,8R,9S,10S,13S,14S,17E)-17-ethylidene-2,3-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.31% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.93% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.40% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.25% | 95.56% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 90.05% | 97.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.54% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.28% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.92% | 97.25% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.89% | 98.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.13% | 94.45% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.34% | 93.04% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.32% | 96.43% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 82.14% | 95.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.89% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.74% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.18% | 90.71% |
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.
| Dysoxylum cumingianum |
| PubChem | 54671796 |
| LOTUS | LTS0230093 |
| wikiData | Q105256321 |