[(2S,4aS,10aR)-6-methoxy-1,1,4a,7-tetramethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthren-2-yl] acetate
| Internal ID | 9a405aab-cfdd-46ce-86bb-d7ac3120b7d4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(2S,4aS,10aR)-6-methoxy-1,1,4a,7-tetramethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthren-2-yl] acetate |
| SMILES (Canonical) | CC1=CC2=C(C=C1OC)C3(CCC(C(C3CC2=O)(C)C)OC(=O)C)C |
| SMILES (Isomeric) | CC1=CC2=C(C=C1OC)[C@]3(CC[C@@H](C([C@@H]3CC2=O)(C)C)OC(=O)C)C |
| InChI | InChI=1S/C21H28O4/c1-12-9-14-15(10-17(12)24-6)21(5)8-7-19(25-13(2)22)20(3,4)18(21)11-16(14)23/h9-10,18-19H,7-8,11H2,1-6H3/t18-,19-,21+/m0/s1 |
| InChI Key | SAYFFKOYQFYZOH-IRFCIJBXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H28O4 |
| Molecular Weight | 344.40 g/mol |
| Exact Mass | 344.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 4.20 |
| There are no found synonyms. |
![2D Structure of [(2S,4aS,10aR)-6-methoxy-1,1,4a,7-tetramethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthren-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/39e9ef00-8514-11ee-8b3f-0b1a6231e58e.jpg "2D Structure of [(2S,4aS,10aR)-6-methoxy-1,1,4a,7-tetramethyl-9-oxo-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.01% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.78% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.62% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.05% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.72% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.82% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.73% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.77% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.62% | 91.19% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.54% | 98.75% |
| CHEMBL5028 | O14672 | ADAM10 | 84.63% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.05% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.04% | 91.07% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.80% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.75% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.74% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.62% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.48% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.63% | 89.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.90% | 95.38% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.54% | 92.62% |
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.
| Jatropha curcas |
| Jatropha multifida |
| PubChem | 12096383 |
| LOTUS | LTS0136787 |
| wikiData | Q105249225 |