[(3aR,4aR,9aR,10aS)-9a-(hydroxymethyl)-3-methylidene-2-oxo-4,4a,10,10a-tetrahydro-3aH-furo[3,2-h][3]benzoxepin-5-yl]methyl 2-methylpropanoate
| Internal ID | 41517bd3-6647-45b3-8cdb-e3eacf6b9e53 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | [(3aR,4aR,9aR,10aS)-9a-(hydroxymethyl)-3-methylidene-2-oxo-4,4a,10,10a-tetrahydro-3aH-furo[3,2-h][3]benzoxepin-5-yl]methyl 2-methylpropanoate |
| SMILES (Canonical) | CC(C)C(=O)OCC1=COC=CC2(C1CC3C(C2)OC(=O)C3=C)CO |
| SMILES (Isomeric) | CC(C)C(=O)OCC1=COC=C[C@@]2([C@H]1C[C@H]3[C@H](C2)OC(=O)C3=C)CO |
| InChI | InChI=1S/C19H24O6/c1-11(2)17(21)24-9-13-8-23-5-4-19(10-20)7-16-14(6-15(13)19)12(3)18(22)25-16/h4-5,8,11,14-16,20H,3,6-7,9-10H2,1-2H3/t14-,15+,16+,19+/m1/s1 |
| InChI Key | IWDVYGYZNDTSSN-DRMAHVMPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H24O6 |
| Molecular Weight | 348.40 g/mol |
| Exact Mass | 348.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of [(3aR,4aR,9aR,10aS)-9a-(hydroxymethyl)-3-methylidene-2-oxo-4,4a,10,10a-tetrahydro-3aH-furo[3,2-h][3]benzoxepin-5-yl]methyl 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/f4c96dc0-86fb-11ee-9388-533a16dab5b6.jpg "2D Structure of [(3aR,4aR,9aR,10aS)-9a-(hydroxymethyl)-3-methylidene-2-oxo-4,4a,10,10a-tetrahydro-3aH-furo[3,2-h][3]benzoxepin-5-yl]methyl 2-methylpropanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.41% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.42% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.14% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.18% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.78% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.98% | 91.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.16% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.66% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.38% | 95.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.34% | 98.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.36% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.19% | 95.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.98% | 90.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.95% | 92.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.45% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.73% | 97.14% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.33% | 91.24% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.76% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.48% | 89.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.36% | 97.79% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.25% | 91.07% |
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.
| Mikania microptera |
| PubChem | 15139843 |
| LOTUS | LTS0021079 |
| wikiData | Q105121522 |