[(1aS,2S,2aS,5R,5aS,7aR)-2a,7a-dimethyl-5-[(2E,4E)-6-methylhepta-2,4,6-trien-2-yl]-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-2-yl] acetate
| Internal ID | c06a7906-fed4-4f01-a788-b4a5a12cce70 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Sphenolobane diterpenoids |
| IUPAC Name | [(1aS,2S,2aS,5R,5aS,7aR)-2a,7a-dimethyl-5-[(2E,4E)-6-methylhepta-2,4,6-trien-2-yl]-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-2-yl] acetate |
| SMILES (Canonical) | CC(=C)C=CC=C(C)C1CCC2(C1CCC3(C(C2OC(=O)C)O3)C)C |
| SMILES (Isomeric) | CC(=C)/C=C/C=C(\C)/[C@@H]1CC[C@]2([C@H]1CC[C@@]3([C@H]([C@H]2OC(=O)C)O3)C)C |
| InChI | InChI=1S/C22H32O3/c1-14(2)8-7-9-15(3)17-10-12-21(5)18(17)11-13-22(6)20(25-22)19(21)24-16(4)23/h7-9,17-20H,1,10-13H2,2-6H3/b8-7+,15-9+/t17-,18-,19+,20-,21-,22+/m0/s1 |
| InChI Key | FQDZHSSQQKDINP-KAWNQXQASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O3 |
| Molecular Weight | 344.50 g/mol |
| Exact Mass | 344.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 38.80 Ų |
| XlogP | 5.60 |
| There are no found synonyms. |
![2D Structure of [(1aS,2S,2aS,5R,5aS,7aR)-2a,7a-dimethyl-5-[(2E,4E)-6-methylhepta-2,4,6-trien-2-yl]-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/e8b54a00-85c5-11ee-91c3-49d8eebe02d3.jpg "2D Structure of [(1aS,2S,2aS,5R,5aS,7aR)-2a,7a-dimethyl-5-[(2E,4E)-6-methylhepta-2,4,6-trien-2-yl]-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-2-yl] acetate")
| 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 | 94.81% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.36% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.54% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.23% | 91.19% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 89.57% | 91.67% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.34% | 100.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 85.53% | 97.93% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 85.20% | 97.47% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.83% | 86.33% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.65% | 97.28% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.02% | 89.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.68% | 95.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.26% | 92.94% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 80.78% | 95.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.75% | 91.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.58% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.30% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.12% | 96.61% |
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.
| Anastrophyllum minutum |
| PubChem | 162849900 |
| LOTUS | LTS0262268 |
| wikiData | Q104999566 |