[(1S,3S,3aR,5R,7S,7aS)-1-[(1R)-1-hydroxyethyl]-3-[(2R)-2-methylbutanoyl]oxy-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-3-methylpent-2-enoate
| Internal ID | e27c5dc9-9f2a-40a9-b498-77b115855e93 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [(1S,3S,3aR,5R,7S,7aS)-1-[(1R)-1-hydroxyethyl]-3-[(2R)-2-methylbutanoyl]oxy-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-3-methylpent-2-enoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1C2C(C(CC(C2=C)OC(=O)C=C(C)CC)C(C)C)C(C1=O)C(C)O |
| SMILES (Isomeric) | CC[C@@H](C)C(=O)O[C@H]1[C@@H]2[C@H]([C@@H](C[C@H](C2=C)OC(=O)/C=C(\C)/CC)C(C)C)[C@H](C1=O)[C@@H](C)O |
| InChI | InChI=1S/C26H40O6/c1-9-14(5)11-20(28)31-19-12-18(13(3)4)23-21(16(19)7)25(24(29)22(23)17(8)27)32-26(30)15(6)10-2/h11,13,15,17-19,21-23,25,27H,7,9-10,12H2,1-6,8H3/b14-11+/t15-,17-,18+,19-,21+,22-,23+,25+/m1/s1 |
| InChI Key | YTOWGNDHXAGFBR-RENTUPBLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H40O6 |
| Molecular Weight | 448.60 g/mol |
| Exact Mass | 448.28248899 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 5.50 |
| There are no found synonyms. |
![2D Structure of [(1S,3S,3aR,5R,7S,7aS)-1-[(1R)-1-hydroxyethyl]-3-[(2R)-2-methylbutanoyl]oxy-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-3-methylpent-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/a7a95100-82cd-11ee-b87d-ebe504f4af4c.jpg "2D Structure of [(1S,3S,3aR,5R,7S,7aS)-1-[(1R)-1-hydroxyethyl]-3-[(2R)-2-methylbutanoyl]oxy-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.35% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.23% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.95% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.69% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.92% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.39% | 91.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.83% | 97.21% |
| CHEMBL4072 | P07858 | Cathepsin B | 88.12% | 93.67% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 87.43% | 95.71% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 87.40% | 89.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.33% | 96.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.71% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.43% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.51% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.38% | 94.75% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.35% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.97% | 95.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.58% | 97.29% |
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 | 162953556 |
| LOTUS | LTS0161989 |
| wikiData | Q105361796 |