methyl 2-[(3R,3aS,5R,7aS)-3-acetyl-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-5-yl]prop-2-enoate
| Internal ID | a2d45262-1091-4f7a-985b-a52f2f418155 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | methyl 2-[(3R,3aS,5R,7aS)-3-acetyl-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-5-yl]prop-2-enoate |
| SMILES (Canonical) | CC(=O)C1CCC2(C1(CC(CC2)C(=C)C(=O)OC)O)C |
| SMILES (Isomeric) | CC(=O)[C@@H]1CC[C@]2([C@@]1(C[C@@H](CC2)C(=C)C(=O)OC)O)C |
| InChI | InChI=1S/C16H24O4/c1-10(14(18)20-4)12-5-7-15(3)8-6-13(11(2)17)16(15,19)9-12/h12-13,19H,1,5-9H2,2-4H3/t12-,13+,15+,16+/m1/s1 |
| InChI Key | PRLAHLTUTZRDBJ-VRKREXBASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H24O4 |
| Molecular Weight | 280.36 g/mol |
| Exact Mass | 280.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of methyl 2-[(3R,3aS,5R,7aS)-3-acetyl-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-5-yl]prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/596ddc10-871d-11ee-b390-1fe05964058c.jpg "2D Structure of methyl 2-[(3R,3aS,5R,7aS)-3-acetyl-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-5-yl]prop-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 | 96.19% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.62% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.62% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.85% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.62% | 91.19% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.17% | 96.38% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.68% | 94.33% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.78% | 95.71% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.34% | 95.50% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 81.94% | 98.99% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.64% | 91.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.38% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 80.66% | 97.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.66% | 91.24% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.47% | 97.50% |
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.
| Ursinia eckloniana |
| PubChem | 162966201 |
| LOTUS | LTS0084885 |
| wikiData | Q105213794 |