[(1S,3R,3aS,4S,8S,8aR)-1-acetyloxy-3-hydroxy-6,8a-dimethyl-8-[(E)-3-phenylprop-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] (Z)-2-methylbut-2-enoate
| Internal ID | 44fdacf7-4f3b-4b9f-ac7f-2147a577c48f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [(1S,3R,3aS,4S,8S,8aR)-1-acetyloxy-3-hydroxy-6,8a-dimethyl-8-[(E)-3-phenylprop-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H40O7/c1-8-21(5)29(34)37-24-16-20(4)17-25(38-27(33)15-14-23-12-10-9-11-13-23)30(7)26(36-22(6)32)18-31(35,19(2)3)28(24)30/h8-15,17,19,24-26,28,35H,16,18H2,1-7H3/b15-14+,21-8-/t24-,25-,26-,28+,30-,31+/m0/s1 |
| InChI Key | SZOFJDHXUVIJBB-AZZYWZRLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H40O7 |
| Molecular Weight | 524.60 g/mol |
| Exact Mass | 524.27740361 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 5.50 |
| There are no found synonyms. |
![2D Structure of [(1S,3R,3aS,4S,8S,8aR)-1-acetyloxy-3-hydroxy-6,8a-dimethyl-8-[(E)-3-phenylprop-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] (Z)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/07/dbc07d30-2250-11ee-b9e0-8555ade478b8.jpg "2D Structure of [(1S,3R,3aS,4S,8S,8aR)-1-acetyloxy-3-hydroxy-6,8a-dimethyl-8-[(E)-3-phenylprop-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] (Z)-2-methylbut-2-enoate")
| 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 | 97.90% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.35% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.16% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.13% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.05% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.18% | 94.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.14% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.72% | 96.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 91.80% | 94.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.09% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.84% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.78% | 93.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.65% | 93.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.54% | 89.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.50% | 97.21% |
| CHEMBL5028 | O14672 | ADAM10 | 84.47% | 97.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.25% | 96.95% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.43% | 94.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.51% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.69% | 96.47% |
| PubChem | 11663649 |
| NPASS | NPC135250 |
| LOTUS | LTS0269753 |
| wikiData | Q105264291 |