(4S,4aS,5R,6S,8aR)-3,4a-dimethyl-6-[(Z)-2-methylbut-2-enoyl]oxy-4-(3-methylbut-2-enoyloxy)-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-carboxylic acid
| Internal ID | 69ddc9ee-dbb6-47f0-8700-fe34e6354f2b |
| 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-6-[(Z)-2-methylbut-2-enoyl]oxy-4-(3-methylbut-2-enoyloxy)-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-carboxylic acid |
| SMILES (Canonical) | CC=C(C)C(=O)OC1CCC2CC3=C(C(C2(C1C(=O)O)C)OC(=O)C=C(C)C)C(=CO3)C |
| SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@H]1CC[C@@H]2CC3=C([C@H]([C@@]2([C@H]1C(=O)O)C)OC(=O)C=C(C)C)C(=CO3)C |
| InChI | InChI=1S/C25H32O7/c1-7-14(4)24(29)31-17-9-8-16-11-18-20(15(5)12-30-18)22(32-19(26)10-13(2)3)25(16,6)21(17)23(27)28/h7,10,12,16-17,21-22H,8-9,11H2,1-6H3,(H,27,28)/b14-7-/t16-,17+,21-,22-,25+/m1/s1 |
| InChI Key | OZUSZQDKXQHSNQ-OSQIOLSUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H32O7 |
| Molecular Weight | 444.50 g/mol |
| Exact Mass | 444.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 103.00 Ų |
| XlogP | 4.70 |
| There are no found synonyms. |
![2D Structure of (4S,4aS,5R,6S,8aR)-3,4a-dimethyl-6-[(Z)-2-methylbut-2-enoyl]oxy-4-(3-methylbut-2-enoyloxy)-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/50d370f0-8607-11ee-98f6-d147c06bc025.jpg "2D Structure of (4S,4aS,5R,6S,8aR)-3,4a-dimethyl-6-[(Z)-2-methylbut-2-enoyl]oxy-4-(3-methylbut-2-enoyloxy)-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 | 96.14% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.43% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.83% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.60% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.99% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.94% | 86.33% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.35% | 96.38% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.14% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.86% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.02% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.50% | 91.19% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 82.72% | 97.53% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.61% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.45% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.52% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.28% | 99.23% |
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.
| Hertia pallens |
| Ligularia atroviolacea |
| PubChem | 163191112 |
| LOTUS | LTS0204937 |
| wikiData | Q105204140 |