(3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-7-yl) 2-(hydroxymethyl)but-2-enoate
| Internal ID | bb7e3c61-51ac-4f77-a62e-5ffe4e74a0cb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | (3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-7-yl) 2-(hydroxymethyl)but-2-enoate |
| SMILES (Canonical) | CC=C(CO)C(=O)OC1CC(C2(CC3=C(CC2C1)OC=C3C)C)C |
| SMILES (Isomeric) | CC=C(CO)C(=O)OC1CC(C2(CC3=C(CC2C1)OC=C3C)C)C |
| InChI | InChI=1S/C20H28O4/c1-5-14(10-21)19(22)24-16-6-13(3)20(4)9-17-12(2)11-23-18(17)8-15(20)7-16/h5,11,13,15-16,21H,6-10H2,1-4H3 |
| InChI Key | RMYNXUZHSPSIKZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O4 |
| Molecular Weight | 332.40 g/mol |
| Exact Mass | 332.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 59.70 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of (3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-7-yl) 2-(hydroxymethyl)but-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/2e13e1f0-876a-11ee-8363-012931d0ec85.jpg "2D Structure of (3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-7-yl) 2-(hydroxymethyl)but-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.26% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.17% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.27% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.44% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.40% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.90% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.48% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.37% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.70% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.79% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.85% | 96.95% |
| CHEMBL5028 | O14672 | ADAM10 | 80.90% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.38% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.27% | 93.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.25% | 91.71% |
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.
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| Synotis alata |
| PubChem | 163059161 |
| LOTUS | LTS0233723 |
| wikiData | Q105241157 |