(3aR,4R,5S)-5-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-2-yl]-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-4-ol
| Internal ID | 2a1dd85e-1a50-4c46-bb67-5e30554ee077 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Pachydictyane and cneorubin diterpenoids |
| IUPAC Name | (3aR,4R,5S)-5-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-2-yl]-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-4-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O2/c1-12-6-10-16(13(2)8-11-17-20(4,5)22-17)19(21)18-14(3)7-9-15(12)18/h7,13,16-19,21H,6,8-11H2,1-5H3/t13-,16+,17-,18-,19-/m1/s1 |
| InChI Key | YBQDGKYVLDZIDN-WHJMJZORSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H32O2 |
| Molecular Weight | 304.50 g/mol |
| Exact Mass | 304.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 32.80 Ų |
| XlogP | 3.20 |
| There are no found synonyms. |
![2D Structure of (3aR,4R,5S)-5-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-2-yl]-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-4-ol](https://plantaedb.com/storage/docs/compounds/2023/11/d863ab80-85b6-11ee-94bb-cb5958ca5d55.jpg "2D Structure of (3aR,4R,5S)-5-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-2-yl]-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-4-ol")
| 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 | 97.13% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.46% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.34% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.89% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.70% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.58% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.74% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.42% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.64% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.61% | 96.61% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.40% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.19% | 93.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.05% | 96.43% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.08% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.50% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.50% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.42% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.39% | 96.47% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.27% | 93.18% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.95% | 88.56% |
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 | 162980155 |
| LOTUS | LTS0071242 |
| wikiData | Q105345990 |