(4S,4aS,5R,6S,8aR)-3,4a-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-6-(2-methylpropanoyloxy)-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-carboxylic acid
| Internal ID | 03979315-c9b6-40eb-ba57-dfb723647c3c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | (4S,4aS,5R,6S,8aR)-3,4a-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-6-(2-methylpropanoyloxy)-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-carboxylic acid |
| SMILES (Canonical) | CC=C(C)C(=O)OC1C2=C(CC3C1(C(C(CC3)OC(=O)C(C)C)C(=O)O)C)OC=C2C |
| SMILES (Isomeric) | C/C=C(\C)/C(=O)O[C@@H]1C2=C(C[C@@H]3[C@]1([C@H]([C@H](CC3)OC(=O)C(C)C)C(=O)O)C)OC=C2C |
| InChI | InChI=1S/C24H32O7/c1-7-13(4)23(28)31-20-18-14(5)11-29-17(18)10-15-8-9-16(30-22(27)12(2)3)19(21(25)26)24(15,20)6/h7,11-12,15-16,19-20H,8-10H2,1-6H3,(H,25,26)/b13-7+/t15-,16+,19-,20-,24+/m1/s1 |
| InChI Key | FQWWVFXVGRJJTK-YWNZELEWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H32O7 |
| Molecular Weight | 432.50 g/mol |
| Exact Mass | 432.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 103.00 Ų |
| XlogP | 4.30 |
| There are no found synonyms. |
![2D Structure of (4S,4aS,5R,6S,8aR)-3,4a-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-6-(2-methylpropanoyloxy)-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/eafa1d40-8612-11ee-97ef-d36d1515cd00.jpg "2D Structure of (4S,4aS,5R,6S,8aR)-3,4a-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-6-(2-methylpropanoyloxy)-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-carboxylic acid")
| 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 | 98.10% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.78% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.04% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.03% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.17% | 96.38% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.59% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.54% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.24% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.19% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.42% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.60% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.41% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.56% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.16% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.98% | 92.62% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.87% | 94.62% |
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.
| Mikania laevigata |
| Othonna arborescens |
| Prunus padus |
| Serpocaulon triseriale |
| PubChem | 163190927 |
| LOTUS | LTS0219008 |
| wikiData | Q105021562 |