[1-Acetyloxy-3-hydroxy-6,8a-dimethyl-8-(3-phenylprop-2-enoyloxy)-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 2-methylbut-2-enoate
| Internal ID | 2634dd05-55fd-4b57-89bf-eba39eb9039f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [1-acetyloxy-3-hydroxy-6,8a-dimethyl-8-(3-phenylprop-2-enoyloxy)-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1CC(=CC(C2(C1C(CC2OC(=O)C)(C(C)C)O)C)OC(=O)C=CC3=CC=CC=C3)C |
| SMILES (Isomeric) | CC=C(C)C(=O)OC1CC(=CC(C2(C1C(CC2OC(=O)C)(C(C)C)O)C)OC(=O)C=CC3=CC=CC=C3)C |
| 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 |
| InChI Key | SZOFJDHXUVIJBB-UHFFFAOYSA-N |
| Popularity | 1 reference 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 [1-Acetyloxy-3-hydroxy-6,8a-dimethyl-8-(3-phenylprop-2-enoyloxy)-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/cd71fe90-8558-11ee-b786-d1fb2399fe72.jpg "2D Structure of [1-Acetyloxy-3-hydroxy-6,8a-dimethyl-8-(3-phenylprop-2-enoyloxy)-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 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% |
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.
| Daucus carota |
| PubChem | 73046475 |
| LOTUS | LTS0123382 |
| wikiData | Q105264293 |