(3S,5S,8R,9S,10S,13S,14S,16R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
| Internal ID | ccfc93c0-9a2b-456e-9e53-6b123caffdf2 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids > Androgens and derivatives |
| IUPAC Name | (3S,5S,8R,9S,10S,13S,14S,16R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol |
| SMILES (Canonical) | CC12CCC(CC1CCC3C2CCC4(C3CC(C4O)O)C)O |
| SMILES (Isomeric) | C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H]([C@H]4O)O)C)O |
| InChI | InChI=1S/C19H32O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h11-17,20-22H,3-10H2,1-2H3/t11-,12-,13+,14-,15-,16+,17+,18-,19-/m0/s1 |
| InChI Key | CXGDRQWRJUSSAR-RBRZPYPVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H32O3 |
| Molecular Weight | 308.50 g/mol |
| Exact Mass | 308.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 3.20 |
| There are no found synonyms. |
![2D Structure of (3S,5S,8R,9S,10S,13S,14S,16R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol](https://plantaedb.com/storage/docs/compounds/2023/11/203009b0-8641-11ee-8b9e-5b000632d563.jpg "2D Structure of (3S,5S,8R,9S,10S,13S,14S,16R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol")
| 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 | 94.64% | 96.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.04% | 96.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.04% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.90% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.24% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.91% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.19% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.77% | 95.93% |
| CHEMBL238 | Q01959 | Dopamine transporter | 84.53% | 95.88% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.37% | 97.25% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.20% | 95.58% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.46% | 97.93% |
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.
| Isocoma pluriflora |
| PubChem | 102093812 |
| LOTUS | LTS0154784 |
| wikiData | Q104971849 |