(1S,2R,4aS,4bS,7R,9S,10aS)-1-(hydroxymethyl)-7-(3-hydroxyprop-1-en-2-yl)-1,4a-dimethyl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-2,9-diol
| Internal ID | e8e5c4eb-1b22-4f23-8d1f-aa7650cc7ac7 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 6-hydroxysteroids |
| IUPAC Name | (1S,2R,4aS,4bS,7R,9S,10aS)-1-(hydroxymethyl)-7-(3-hydroxyprop-1-en-2-yl)-1,4a-dimethyl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-2,9-diol |
| SMILES (Canonical) | CC12CCC(C(C1CC(C3=CC(CCC23)C(=C)CO)O)(C)CO)O |
| SMILES (Isomeric) | C[C@@]12CC[C@H]([C@]([C@H]1C[C@@H](C3=C[C@@H](CC[C@@H]23)C(=C)CO)O)(C)CO)O |
| InChI | InChI=1S/C20H32O4/c1-12(10-21)13-4-5-15-14(8-13)16(23)9-17-19(15,2)7-6-18(24)20(17,3)11-22/h8,13,15-18,21-24H,1,4-7,9-11H2,2-3H3/t13-,15-,16+,17+,18-,19+,20-/m1/s1 |
| InChI Key | YKSOUKMSKAWWQG-SBSFFHCLSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C20H32O4 |
| Molecular Weight | 336.50 g/mol |
| Exact Mass | 336.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.07% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.01% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.26% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.87% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.54% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.74% | 96.09% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 86.54% | 99.43% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.96% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.34% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.15% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.86% | 95.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.55% | 90.17% |
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.
| Isodon parvifolius |
| Isodon rubescens |
| PubChem | 11221382 |
| LOTUS | LTS0078939 |
| wikiData | Q105349867 |