[(3R,3aS,4R,4aS,5S,6S,9aS,9bR)-4a-hydroxy-6-methoxy-3,5-dimethyl-9-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydro-3H-azuleno[1,2-b]furan-4-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate
| Internal ID | 44759b6b-3f33-4df4-81c8-364a8566f66f |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | [(3R,3aS,4R,4aS,5S,6S,9aS,9bR)-4a-hydroxy-6-methoxy-3,5-dimethyl-9-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydro-3H-azuleno[1,2-b]furan-4-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H30O7/c1-9-7-8-13(25-6)11(3)21(24)15(9)16-14(10(2)18(22)26-16)17(21)27-19(23)20(5)12(4)28-20/h10-17,24H,1,7-8H2,2-6H3/t10-,11+,12-,13+,14+,15+,16-,17-,20-,21+/m1/s1 |
| InChI Key | SPEMCSKGICNUDT-NGBGBTQPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H30O7 |
| Molecular Weight | 394.50 g/mol |
| Exact Mass | 394.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 94.60 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of [(3R,3aS,4R,4aS,5S,6S,9aS,9bR)-4a-hydroxy-6-methoxy-3,5-dimethyl-9-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydro-3H-azuleno[1,2-b]furan-4-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/bd578ed0-872c-11ee-9a8f-25023b3be912.jpg "2D Structure of [(3R,3aS,4R,4aS,5S,6S,9aS,9bR)-4a-hydroxy-6-methoxy-3,5-dimethyl-9-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydro-3H-azuleno[1,2-b]furan-4-yl] (2R,3R)-2,3-dimethyloxirane-2-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 | 96.35% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.72% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.70% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.59% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.17% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.02% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.58% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.20% | 99.23% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 86.15% | 92.51% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.68% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.66% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.52% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.46% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.11% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.01% | 91.24% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.21% | 94.33% |
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.
| Montanoa hibiscifolia |
| PubChem | 21577292 |
| LOTUS | LTS0137440 |
| wikiData | Q105257387 |