(4bS,7S,8S,8aR)-7-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione
| Internal ID | 65d6d745-2344-4f6c-a0dc-25a25a516512 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids |
| IUPAC Name | (4bS,7S,8S,8aR)-7-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione |
| SMILES (Canonical) | CC(C)C1=CC(=O)C2=C(C1=O)CCC3C2(CCC(C3(C)CO)O)C |
| SMILES (Isomeric) | CC(C)C1=CC(=O)C2=C(C1=O)CC[C@@H]3[C@@]2(CC[C@@H]([C@]3(C)CO)O)C |
| InChI | InChI=1S/C20H28O4/c1-11(2)13-9-14(22)17-12(18(13)24)5-6-15-19(17,3)8-7-16(23)20(15,4)10-21/h9,11,15-16,21,23H,5-8,10H2,1-4H3/t15-,16+,19+,20-/m1/s1 |
| InChI Key | ACIVVOUFLGSCLJ-GIYDNNGJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H28O4 |
| Molecular Weight | 332.40 g/mol |
| Exact Mass | 332.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 3.00 |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.03% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.71% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.45% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.74% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.74% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.15% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.47% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.77% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.30% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.27% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.20% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.41% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.58% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.81% | 90.17% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.60% | 96.38% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.10% | 95.93% |
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.
| Tripterygium wilfordii |
| PubChem | 10314713 |
| LOTUS | LTS0249232 |
| wikiData | Q104909116 |