methyl (1aS,4S,4aS,7R,8R,8aR)-4-(furan-3-yl)-7-[(1R,6R)-6-(hydroxymethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-4a,8-dimethyl-2-oxo-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromene-8-carboxylate
| Internal ID | 1bc68c0c-ec32-48db-9b29-50e8254cf0eb |
| Taxonomy | Organoheterocyclic compounds > Dioxepanes > 1,4-dioxepanes |
| IUPAC Name | methyl (1aS,4S,4aS,7R,8R,8aR)-4-(furan-3-yl)-7-[(1R,6R)-6-(hydroxymethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-4a,8-dimethyl-2-oxo-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromene-8-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H34O8/c1-23(2)17(13-28)24(3,10-8-18(23)29)16-7-11-25(4)19(15-9-12-33-14-15)34-21(30)20-27(25,35-20)26(16,5)22(31)32-6/h8-10,12,14,16-17,19-20,28H,7,11,13H2,1-6H3/t16-,17+,19+,20-,24-,25+,26+,27-/m1/s1 |
| InChI Key | FRQQICZGMXISSV-LAMXMUIOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H34O8 |
| Molecular Weight | 486.60 g/mol |
| Exact Mass | 486.22536804 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of methyl (1aS,4S,4aS,7R,8R,8aR)-4-(furan-3-yl)-7-[(1R,6R)-6-(hydroxymethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-4a,8-dimethyl-2-oxo-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromene-8-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/76581ce0-8263-11ee-9ae8-f508381257af.jpg "2D Structure of methyl (1aS,4S,4aS,7R,8R,8aR)-4-(furan-3-yl)-7-[(1R,6R)-6-(hydroxymethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-4a,8-dimethyl-2-oxo-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromene-8-carboxylate")
| 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 | 98.88% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.83% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.16% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.29% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.17% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.16% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.30% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.04% | 92.62% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.62% | 86.92% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.43% | 94.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.56% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.41% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.70% | 85.14% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.55% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.26% | 91.19% |
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.
| Swietenia mahogani |
| PubChem | 101396726 |
| LOTUS | LTS0122692 |
| wikiData | Q105000376 |