[2-acetyloxy-4,10-dihydroxy-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 | 6f353358-d614-4040-8e22-7782248a29a1 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 7-hydroxysteroids |
| IUPAC Name | [2-acetyloxy-4,10-dihydroxy-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(CC(C2(C1C(C(=O)C3C2CCC(C3)C(=C)C=O)O)C)O)OC(=O)C)C |
| SMILES (Isomeric) | CC(=O)OCC1(C(CC(C2(C1C(C(=O)C3C2CCC(C3)C(=C)C=O)O)C)O)OC(=O)C)C |
| InChI | InChI=1S/C24H34O8/c1-12(10-25)15-6-7-17-16(8-15)20(29)21(30)22-23(4,11-31-13(2)26)19(32-14(3)27)9-18(28)24(17,22)5/h10,15-19,21-22,28,30H,1,6-9,11H2,2-5H3 |
| InChI Key | MTEJSIXALGJBGG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H34O8 |
| Molecular Weight | 450.50 g/mol |
| Exact Mass | 450.22536804 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
![2D Structure of [2-acetyloxy-4,10-dihydroxy-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/eb76ac30-85d7-11ee-a515-73a7e190b69b.jpg "2D Structure of [2-acetyloxy-4,10-dihydroxy-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 | 97.88% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.35% | 83.82% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.73% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.74% | 98.95% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 89.33% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.79% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.62% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.81% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.27% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.02% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.62% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.93% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.35% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.73% | 93.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.57% | 89.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.41% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.18% | 91.07% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.40% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.08% | 94.45% |
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 | 75576944 |
| LOTUS | LTS0203817 |
| wikiData | Q105171650 |