[(2S,4aS,10aR)-5-acetyloxy-6-methoxy-1,1,4a-trimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-2-yl] acetate
| Internal ID | 83b072a2-e749-4d7c-ad17-e54f2005b638 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(2S,4aS,10aR)-5-acetyloxy-6-methoxy-1,1,4a-trimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-2-yl] acetate |
| SMILES (Canonical) | CC(C)C1=C(C(=C2C(=C1)C(=O)CC3C2(CCC(C3(C)C)OC(=O)C)C)OC(=O)C)OC |
| SMILES (Isomeric) | CC(C)C1=C(C(=C2C(=C1)C(=O)C[C@@H]3[C@@]2(CC[C@@H](C3(C)C)OC(=O)C)C)OC(=O)C)OC |
| InChI | InChI=1S/C25H34O6/c1-13(2)16-11-17-18(28)12-19-24(5,6)20(30-14(3)26)9-10-25(19,7)21(17)23(22(16)29-8)31-15(4)27/h11,13,19-20H,9-10,12H2,1-8H3/t19-,20-,25-/m0/s1 |
| InChI Key | SRLXGSFGZBQLOH-RLSLOFABSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H34O6 |
| Molecular Weight | 430.50 g/mol |
| Exact Mass | 430.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 4.70 |
| There are no found synonyms. |
![2D Structure of [(2S,4aS,10aR)-5-acetyloxy-6-methoxy-1,1,4a-trimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/33323e20-85e2-11ee-82e8-436e48d7cc75.jpg "2D Structure of [(2S,4aS,10aR)-5-acetyloxy-6-methoxy-1,1,4a-trimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-2-yl] 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.29% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.09% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 96.00% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.87% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.16% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 95.10% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.95% | 82.69% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 91.33% | 93.31% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.29% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.59% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.12% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.63% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.62% | 97.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.46% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.97% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.49% | 91.07% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.40% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.31% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.15% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.76% | 94.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.57% | 95.89% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 81.54% | 91.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.54% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.99% | 89.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.73% | 93.03% |
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.
| Taxus baccata |
| PubChem | 162964793 |
| LOTUS | LTS0263104 |
| wikiData | Q105259280 |