(3S,5S,8S,9S,10R,13R,14S,17R)-17-ethenyl-3,5-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
| Internal ID | 1474355e-0e36-440b-96f9-72b7f9c216c3 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives |
| IUPAC Name | (3S,5S,8S,9S,10R,13R,14S,17R)-17-ethenyl-3,5-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H32O3/c1-4-13-5-6-16-15-11-18(23)21(24)12-14(22)7-10-20(21,3)17(15)8-9-19(13,16)2/h4,13-17,22,24H,1,5-12H2,2-3H3/t13-,14-,15-,16-,17-,19+,20+,21+/m0/s1 |
| InChI Key | WVWYCSZBBCXDNM-LNNMCQGISA-N |
| Popularity | 2 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 | 3.90 |
| There are no found synonyms. |
![2D Structure of (3S,5S,8S,9S,10R,13R,14S,17R)-17-ethenyl-3,5-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/956c95e0-8623-11ee-96da-0b21f6e69f1f.jpg "2D Structure of (3S,5S,8S,9S,10R,13R,14S,17R)-17-ethenyl-3,5-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-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 | 94.19% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.86% | 100.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 91.71% | 97.05% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 90.41% | 93.04% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.77% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.62% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.61% | 96.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.59% | 96.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.16% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.65% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.14% | 98.95% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 82.69% | 92.98% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.47% | 95.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.25% | 94.45% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.15% | 98.03% |
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.
| Turraea pubescens |
| PubChem | 162998172 |
| LOTUS | LTS0080481 |
| wikiData | Q105313846 |