[(1aS,2S,2aS,5R,5aS,7aR)-5-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-2-yl] acetate
| Internal ID | 77d1ecbc-3ffc-450d-a02d-8c1f62f38599 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Sphenolobane diterpenoids |
| IUPAC Name | [(1aS,2S,2aS,5R,5aS,7aR)-5-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-2-yl] acetate |
| SMILES (Canonical) | CC(=CC=CC(C)(C)O)C1CCC2(C1CCC3(C(C2OC(=O)C)O3)C)C |
| SMILES (Isomeric) | C/C(=C\C=C\C(C)(C)O)/[C@@H]1CC[C@]2([C@H]1CC[C@@]3([C@H]([C@H]2OC(=O)C)O3)C)C |
| InChI | InChI=1S/C22H34O4/c1-14(8-7-11-20(3,4)24)16-9-12-21(5)17(16)10-13-22(6)19(26-22)18(21)25-15(2)23/h7-8,11,16-19,24H,9-10,12-13H2,1-6H3/b11-7+,14-8+/t16-,17-,18+,19-,21-,22+/m0/s1 |
| InChI Key | IHIQGDFNEWQSEQ-TWXPKLRLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O4 |
| Molecular Weight | 362.50 g/mol |
| Exact Mass | 362.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 59.10 Ų |
| XlogP | 3.90 |
| There are no found synonyms. |
![2D Structure of [(1aS,2S,2aS,5R,5aS,7aR)-5-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[5,6-b]oxiren-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/be007ae0-8573-11ee-89ad-412cfdeee0cd.jpg "2D Structure of [(1aS,2S,2aS,5R,5aS,7aR)-5-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-2a,7a-dimethyl-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.62% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.64% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.12% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.04% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.17% | 91.19% |
| CHEMBL233 | P35372 | Mu opioid receptor | 88.70% | 97.93% |
| CHEMBL236 | P41143 | Delta opioid receptor | 88.23% | 99.35% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 86.15% | 97.28% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.85% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.31% | 97.14% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 83.73% | 97.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.55% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 83.43% | 97.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.55% | 86.33% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.77% | 96.61% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.01% | 93.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.92% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.70% | 89.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.65% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.63% | 95.89% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 80.22% | 91.67% |
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 | 162992153 |
| LOTUS | LTS0183540 |
| wikiData | Q105113069 |