[(1E,3aR,5R,7S,7aS)-1-ethylidene-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl] (E)-3-methylpent-2-enoate
| Internal ID | 43ea83ad-a0a7-484a-b074-824e7175fdb5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [(1E,3aR,5R,7S,7aS)-1-ethylidene-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)OC1CC(C2C(C1=C)CC(=O)C2=CC)C(C)C)C |
| SMILES (Isomeric) | CC/C(=C/C(=O)O[C@@H]1C[C@H]([C@H]\2[C@H](C1=C)CC(=O)/C2=C/C)C(C)C)/C |
| InChI | InChI=1S/C21H30O3/c1-7-13(5)9-20(23)24-19-11-16(12(3)4)21-15(8-2)18(22)10-17(21)14(19)6/h8-9,12,16-17,19,21H,6-7,10-11H2,1-5H3/b13-9+,15-8-/t16-,17-,19+,21-/m0/s1 |
| InChI Key | ORVROQPLYIDWBD-UICFAFJGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H30O3 |
| Molecular Weight | 330.50 g/mol |
| Exact Mass | 330.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 4.50 |
| DTXSID001106059 |
| 237407-01-1 |
| (1E,3aR,5R,7S,7aS)-1-Ethylideneoctahydro-4-methylene-7-(1-methylethyl)-2-oxo-1H-inden-5-yl (2E)-3-methyl-2-pentenoate |
![2D Structure of [(1E,3aR,5R,7S,7aS)-1-ethylidene-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/a2eaa6f0-8634-11ee-98b2-21cdec1a1130.jpg "2D Structure of [(1E,3aR,5R,7S,7aS)-1-ethylidene-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 | 95.78% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.98% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.99% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.63% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.37% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.64% | 89.34% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.80% | 91.19% |
| CHEMBL4072 | P07858 | Cathepsin B | 87.03% | 93.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.13% | 97.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.93% | 97.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.71% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.10% | 83.82% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.65% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.63% | 90.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.24% | 96.47% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.87% | 89.50% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.15% | 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.
| Tussilago farfara |
| PubChem | 10782673 |
| LOTUS | LTS0198708 |
| wikiData | Q105198501 |