methyl 2-[(1S,6R)-6-[(1aS,4S,4aS,7R,8aS)-4-(furan-3-yl)-4a-methyl-8-methylidene-2-oxo-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromen-7-yl]-2,2,6-trimethyl-3-oxocyclohexyl]acetate
| Internal ID | 37dc35e7-8b7c-4fba-b8d7-9dc2357bc0e4 |
| Taxonomy | Organoheterocyclic compounds > Dioxepanes > 1,4-dioxepanes |
| IUPAC Name | methyl 2-[(1S,6R)-6-[(1aS,4S,4aS,7R,8aS)-4-(furan-3-yl)-4a-methyl-8-methylidene-2-oxo-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromen-7-yl]-2,2,6-trimethyl-3-oxocyclohexyl]acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H34O7/c1-15-17(25(4)10-8-19(28)24(2,3)18(25)13-20(29)31-6)7-11-26(5)21(16-9-12-32-14-16)33-23(30)22-27(15,26)34-22/h9,12,14,17-18,21-22H,1,7-8,10-11,13H2,2-6H3/t17-,18+,21-,22+,25+,26-,27+/m0/s1 |
| InChI Key | QDXFMTXPTVLUPN-AAIZPPSJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H34O7 |
| Molecular Weight | 470.60 g/mol |
| Exact Mass | 470.23045342 g/mol |
| Topological Polar Surface Area (TPSA) | 95.30 Ų |
| XlogP | 3.20 |
| There are no found synonyms. |
![2D Structure of methyl 2-[(1S,6R)-6-[(1aS,4S,4aS,7R,8aS)-4-(furan-3-yl)-4a-methyl-8-methylidene-2-oxo-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromen-7-yl]-2,2,6-trimethyl-3-oxocyclohexyl]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/026090e0-87fa-11ee-9d5b-f7b6dddbf519.jpg "2D Structure of methyl 2-[(1S,6R)-6-[(1aS,4S,4aS,7R,8aS)-4-(furan-3-yl)-4a-methyl-8-methylidene-2-oxo-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromen-7-yl]-2,2,6-trimethyl-3-oxocyclohexyl]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 | 97.75% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.40% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.47% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.12% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.61% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.16% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.81% | 92.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.83% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.36% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.89% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.50% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.11% | 94.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.08% | 83.82% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 81.61% | 92.97% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.66% | 92.88% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.23% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.20% | 100.00% |
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.
| Aphanamixis polystachya |
| PubChem | 162935149 |
| LOTUS | LTS0071626 |
| wikiData | Q105219013 |