[(1R,2R,4aS,5R,6R,8aR)-5,6-diacetyloxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] benzoate
| Internal ID | ce8dbd36-6e17-4c7b-a808-3a26f41a0d29 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
| IUPAC Name | [(1R,2R,4aS,5R,6R,8aR)-5,6-diacetyloxy-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(C2OC(=O)C)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]2OC(=O)C)OC(=O)C)C |
| InChI | InChI=1S/C26H34O6/c1-15(2)20-12-13-26(6)22(23(20)32-25(29)19-10-8-7-9-11-19)16(3)14-21(30-17(4)27)24(26)31-18(5)28/h7-11,15,20-24H,3,12-14H2,1-2,4-6H3/t20-,21-,22+,23-,24+,26+/m1/s1 |
| InChI Key | JZUQIIZXUMLRBA-CUMUNZOQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H34O6 |
| Molecular Weight | 442.50 g/mol |
| Exact Mass | 442.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 5.00 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,4aS,5R,6R,8aR)-5,6-diacetyloxy-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/e166f900-86ca-11ee-a752-51ce3c6a5988.jpg "2D Structure of [(1R,2R,4aS,5R,6R,8aR)-5,6-diacetyloxy-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 | 98.72% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.84% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.81% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.08% | 96.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 91.38% | 94.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.72% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.64% | 94.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.70% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.51% | 93.03% |
| CHEMBL5028 | O14672 | ADAM10 | 87.28% | 97.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.03% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.69% | 99.23% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.55% | 96.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.44% | 91.19% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 85.15% | 94.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.15% | 95.56% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 84.62% | 97.53% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 83.88% | 94.97% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.42% | 83.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.04% | 97.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.21% | 82.69% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.09% | 100.00% |
| PubChem | 162924160 |
| LOTUS | LTS0095753 |
| wikiData | Q105137595 |