[2-acetyloxy-10-hydroxy-1,4a-dimethyl-9-oxo-7-(3-oxoprop-1-en-2-yl)-3,4,4b,5,6,7,8,8a,10,10a-decahydro-2H-phenanthren-1-yl]methyl acetate
| Internal ID | d07c06d4-0116-4a4f-b8c0-2ab262b54825 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 7-hydroxysteroids |
| IUPAC Name | [2-acetyloxy-10-hydroxy-1,4a-dimethyl-9-oxo-7-(3-oxoprop-1-en-2-yl)-3,4,4b,5,6,7,8,8a,10,10a-decahydro-2H-phenanthren-1-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1(C(CCC2(C1C(C(=O)C3C2CCC(C3)C(=C)C=O)O)C)OC(=O)C)C |
| SMILES (Isomeric) | CC(=O)OCC1(C(CCC2(C1C(C(=O)C3C2CCC(C3)C(=C)C=O)O)C)OC(=O)C)C |
| InChI | InChI=1S/C24H34O7/c1-13(11-25)16-6-7-18-17(10-16)20(28)21(29)22-23(18,4)9-8-19(31-15(3)27)24(22,5)12-30-14(2)26/h11,16-19,21-22,29H,1,6-10,12H2,2-5H3 |
| InChI Key | LKBMNVLYWWORRA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H34O7 |
| Molecular Weight | 434.50 g/mol |
| Exact Mass | 434.23045342 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of [2-acetyloxy-10-hydroxy-1,4a-dimethyl-9-oxo-7-(3-oxoprop-1-en-2-yl)-3,4,4b,5,6,7,8,8a,10,10a-decahydro-2H-phenanthren-1-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/b6a620a0-85b3-11ee-ae5b-c5c1c62c949d.jpg "2D Structure of [2-acetyloxy-10-hydroxy-1,4a-dimethyl-9-oxo-7-(3-oxoprop-1-en-2-yl)-3,4,4b,5,6,7,8,8a,10,10a-decahydro-2H-phenanthren-1-yl]methyl acetate")
| 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 | 97.70% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.01% | 82.69% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 89.13% | 91.65% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.73% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.41% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.35% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.35% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.74% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.67% | 95.56% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 87.00% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.84% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.63% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.17% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.99% | 93.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.81% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.60% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.36% | 90.08% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.05% | 89.50% |
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 eriocalyx |
| PubChem | 75576943 |
| LOTUS | LTS0213017 |
| wikiData | Q105152953 |