methyl 2-[(3R,6E)-6-[[(1S,6R,7R,7aS)-6,7-diacetyloxy-1-(furan-3-yl)-7a-methyl-1,2,6,7-tetrahydroinden-4-yl]methylidene]-2,2,4-trimethyl-7-oxo-3H-oxepin-3-yl]acetate
| Internal ID | d480f1cc-7354-48a7-bf75-87932ed634d7 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | methyl 2-[(3R,6E)-6-[[(1S,6R,7R,7aS)-6,7-diacetyloxy-1-(furan-3-yl)-7a-methyl-1,2,6,7-tetrahydroinden-4-yl]methylidene]-2,2,4-trimethyl-7-oxo-3H-oxepin-3-yl]acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H36O9/c1-17-12-22(29(35)40-30(4,5)25(17)15-27(34)36-7)13-21-14-26(38-18(2)32)28(39-19(3)33)31(6)23(8-9-24(21)31)20-10-11-37-16-20/h9-14,16,23,25-26,28H,8,15H2,1-7H3/b22-13+/t23-,25+,26+,28-,31-/m0/s1 |
| InChI Key | YFWNNGNACXIOHB-KXZRYAJGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H36O9 |
| Molecular Weight | 552.60 g/mol |
| Exact Mass | 552.23593272 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 3.10 |
| There are no found synonyms. |
![2D Structure of methyl 2-[(3R,6E)-6-[[(1S,6R,7R,7aS)-6,7-diacetyloxy-1-(furan-3-yl)-7a-methyl-1,2,6,7-tetrahydroinden-4-yl]methylidene]-2,2,4-trimethyl-7-oxo-3H-oxepin-3-yl]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/798c52f0-86bb-11ee-b178-6727e4316cdb.jpg "2D Structure of methyl 2-[(3R,6E)-6-[[(1S,6R,7R,7aS)-6,7-diacetyloxy-1-(furan-3-yl)-7a-methyl-1,2,6,7-tetrahydroinden-4-yl]methylidene]-2,2,4-trimethyl-7-oxo-3H-oxepin-3-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 | 98.47% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.26% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.47% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.17% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.56% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.35% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.14% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.74% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.58% | 90.00% |
| CHEMBL5028 | O14672 | ADAM10 | 86.57% | 97.50% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.10% | 92.88% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.76% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.96% | 89.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.69% | 91.24% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.69% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.16% | 99.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.22% | 93.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.72% | 95.50% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 81.12% | 91.38% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.07% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.03% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.75% | 95.89% |
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.
| Munronia pinnata |
| PubChem | 122178844 |
| LOTUS | LTS0063616 |
| wikiData | Q105347861 |