[(1Z,3aR,5S,6S,7S,7aR)-1-ethylidene-6-hydroxy-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl] (E)-3-methylpent-2-enoate
| Internal ID | 3b73eda4-0436-4894-b60e-297298b326a6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [(1Z,3aR,5S,6S,7S,7aR)-1-ethylidene-6-hydroxy-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl] (E)-3-methylpent-2-enoate |
| SMILES (Canonical) | CCC(=CC(=O)OC1C(C(C2C(C1=C)CC(=O)C2=CC)C(C)C)O)C |
| SMILES (Isomeric) | CC/C(=C/C(=O)O[C@@H]1[C@H]([C@H]([C@H]\2[C@H](C1=C)CC(=O)/C2=C\C)C(C)C)O)/C |
| InChI | InChI=1S/C21H30O4/c1-7-12(5)9-17(23)25-21-13(6)15-10-16(22)14(8-2)19(15)18(11(3)4)20(21)24/h8-9,11,15,18-21,24H,6-7,10H2,1-5H3/b12-9+,14-8+/t15-,18-,19+,20-,21-/m0/s1 |
| InChI Key | NAEOGFTTYXQXPR-DPOZDXIASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O4 |
| Molecular Weight | 346.50 g/mol |
| Exact Mass | 346.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 3.50 |
| There are no found synonyms. |
![2D Structure of [(1Z,3aR,5S,6S,7S,7aR)-1-ethylidene-6-hydroxy-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl] (E)-3-methylpent-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/f5c23080-8620-11ee-941a-31468d43ff1a.jpg "2D Structure of [(1Z,3aR,5S,6S,7S,7aR)-1-ethylidene-6-hydroxy-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl] (E)-3-methylpent-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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.52% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.51% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.78% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.47% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.15% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.39% | 83.82% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.00% | 89.34% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.29% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.01% | 90.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.00% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.84% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.23% | 96.47% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.89% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.81% | 94.75% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.03% | 95.71% |
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.
To see more specific details click the taxa you are interested in.
| Acrisione denticulata |
| PubChem | 14137118 |
| LOTUS | LTS0202760 |
| wikiData | Q105176196 |