[(1S,3aR,4R,8aS)-8a-hydroxy-3a,6-dimethyl-1-propan-2-yl-1,4,7,8-tetrahydroazulen-4-yl] (E)-3-phenylprop-2-enoate
| Internal ID | 834657f9-4389-4077-8272-bd823dcf8440 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [(1S,3aR,4R,8aS)-8a-hydroxy-3a,6-dimethyl-1-propan-2-yl-1,4,7,8-tetrahydroazulen-4-yl] (E)-3-phenylprop-2-enoate |
| SMILES (Canonical) | CC1=CC(C2(C=CC(C2(CC1)O)C(C)C)C)OC(=O)C=CC3=CC=CC=C3 |
| SMILES (Isomeric) | CC1=C[C@H]([C@]2(C=C[C@@H]([C@]2(CC1)O)C(C)C)C)OC(=O)/C=C/C3=CC=CC=C3 |
| InChI | InChI=1S/C24H30O3/c1-17(2)20-13-14-23(4)21(16-18(3)12-15-24(20,23)26)27-22(25)11-10-19-8-6-5-7-9-19/h5-11,13-14,16-17,20-21,26H,12,15H2,1-4H3/b11-10+/t20-,21-,23-,24+/m1/s1 |
| InChI Key | CSTQRRVKUOEJIE-OUGOUTLESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H30O3 |
| Molecular Weight | 366.50 g/mol |
| Exact Mass | 366.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 5.00 |
| There are no found synonyms. |
![2D Structure of [(1S,3aR,4R,8aS)-8a-hydroxy-3a,6-dimethyl-1-propan-2-yl-1,4,7,8-tetrahydroazulen-4-yl] (E)-3-phenylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/84356190-8615-11ee-b2e4-052d0f8b3081.jpg "2D Structure of [(1S,3aR,4R,8aS)-8a-hydroxy-3a,6-dimethyl-1-propan-2-yl-1,4,7,8-tetrahydroazulen-4-yl] (E)-3-phenylprop-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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.79% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.47% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.49% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 94.22% | 93.99% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.10% | 91.11% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 91.87% | 94.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.27% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.56% | 90.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.69% | 94.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.58% | 94.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.77% | 95.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.45% | 96.47% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.35% | 96.00% |
| CHEMBL5028 | O14672 | ADAM10 | 86.86% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.86% | 91.07% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.83% | 94.45% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 83.64% | 94.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.79% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.23% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.54% | 95.89% |
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.
| Blainvillea acmella |
| PubChem | 163185107 |
| LOTUS | LTS0107992 |
| wikiData | Q104969563 |