[(1R,2S,4aS,5R,6R,8aR)-6-acetyloxy-5-hydroxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] benzoate
| Internal ID | a1868bc0-7d6f-4940-adda-11e2959f3ccc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
| IUPAC Name | [(1R,2S,4aS,5R,6R,8aR)-6-acetyloxy-5-hydroxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] benzoate |
| SMILES (Canonical) | CC(C)C1CCC2(C(C1OC(=O)C3=CC=CC=C3)C(=C)CC(C2O)OC(=O)C)C |
| SMILES (Isomeric) | CC(C)[C@@H]1CC[C@]2([C@H]([C@@H]1OC(=O)C3=CC=CC=C3)C(=C)C[C@H]([C@@H]2O)OC(=O)C)C |
| InChI | InChI=1S/C24H32O5/c1-14(2)18-11-12-24(5)20(15(3)13-19(22(24)26)28-16(4)25)21(18)29-23(27)17-9-7-6-8-10-17/h6-10,14,18-22,26H,3,11-13H2,1-2,4-5H3/t18-,19+,20-,21+,22-,24-/m0/s1 |
| InChI Key | UEZQKXQUGANOKW-FDXLXGPUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H32O5 |
| Molecular Weight | 400.50 g/mol |
| Exact Mass | 400.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 4.50 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,4aS,5R,6R,8aR)-6-acetyloxy-5-hydroxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/76a17870-8379-11ee-9a44-c7ad306c5d51.jpg "2D Structure of [(1R,2S,4aS,5R,6R,8aR)-6-acetyloxy-5-hydroxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] benzoate")
| 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.48% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.33% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 95.34% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 94.91% | 94.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.11% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.57% | 91.11% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 90.68% | 94.23% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 89.21% | 94.97% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.44% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.11% | 86.33% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 87.74% | 97.53% |
| CHEMBL5028 | O14672 | ADAM10 | 87.38% | 97.50% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.85% | 91.49% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.14% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.68% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.53% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.04% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.94% | 97.14% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.44% | 83.00% |
| PubChem | 101277269 |
| LOTUS | LTS0209775 |
| wikiData | Q105271240 |