methyl (4R,4aR,5R,6aR,11aS,11bR)-5-hydroxy-4,11b-dimethyl-7-oxo-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate
| Internal ID | 9d55ca1a-7c0e-46a5-8b80-1426ddcdb5d1 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | methyl (4R,4aR,5R,6aR,11aS,11bR)-5-hydroxy-4,11b-dimethyl-7-oxo-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H26O5/c1-19-6-4-7-20(2,18(23)24-3)17(19)14(21)9-12-13(19)10-15-11(16(12)22)5-8-25-15/h5,8,12-14,17,21H,4,6-7,9-10H2,1-3H3/t12-,13+,14-,17-,19-,20-/m1/s1 |
| InChI Key | LRKJADMLVLFCQA-KPCLBLNYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O5 |
| Molecular Weight | 346.40 g/mol |
| Exact Mass | 346.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 76.70 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
![2D Structure of methyl (4R,4aR,5R,6aR,11aS,11bR)-5-hydroxy-4,11b-dimethyl-7-oxo-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/70157690-86d0-11ee-a842-61937fcb53fa.jpg "2D Structure of methyl (4R,4aR,5R,6aR,11aS,11bR)-5-hydroxy-4,11b-dimethyl-7-oxo-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-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 | 97.70% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.92% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.88% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.49% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.13% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.98% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.34% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.96% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.81% | 91.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.78% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.72% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.89% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.74% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.63% | 82.69% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.69% | 94.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.42% | 98.03% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.12% | 95.83% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.08% | 90.71% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.27% | 97.79% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.17% | 95.50% |
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.
| There are no matching plants. |
| PubChem | 11595415 |
| LOTUS | LTS0048279 |
| wikiData | Q105156173 |