(4aR,9aS,10aS)-10a-hydroxy-3,5,9a-trimethyl-4a,10-dihydro-4H-furo[3,2-h][3]benzoxepin-2-one
| Internal ID | 22099a75-e55a-40c0-b351-70e6ae1a5dfa |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | (4aR,9aS,10aS)-10a-hydroxy-3,5,9a-trimethyl-4a,10-dihydro-4H-furo[3,2-h][3]benzoxepin-2-one |
| SMILES (Canonical) | CC1=COC=CC2(C1CC3=C(C(=O)OC3(C2)O)C)C |
| SMILES (Isomeric) | CC1=COC=C[C@@]2([C@H]1CC3=C(C(=O)O[C@]3(C2)O)C)C |
| InChI | InChI=1S/C15H18O4/c1-9-7-18-5-4-14(3)8-15(17)12(6-11(9)14)10(2)13(16)19-15/h4-5,7,11,17H,6,8H2,1-3H3/t11-,14-,15-/m0/s1 |
| InChI Key | SZJXRAIUCVONEM-CQDKDKBSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H18O4 |
| Molecular Weight | 262.30 g/mol |
| Exact Mass | 262.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 1.10 |
| There are no found synonyms. |
![2D Structure of (4aR,9aS,10aS)-10a-hydroxy-3,5,9a-trimethyl-4a,10-dihydro-4H-furo[3,2-h][3]benzoxepin-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/4ar9as10as-10a-hydroxy-359a-trimethyl-4a10-dihydro-4h-furo32-h3benzoxepin-2-one.jpg "2D Structure of (4aR,9aS,10aS)-10a-hydroxy-3,5,9a-trimethyl-4a,10-dihydro-4H-furo[3,2-h][3]benzoxepin-2-one")
| 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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.54% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.01% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.01% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.25% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.18% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.73% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.30% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.67% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.55% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.48% | 97.14% |
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.
| Smyrnium cordifolium |
| PubChem | 10923336 |
| LOTUS | LTS0081560 |
| wikiData | Q105264180 |