methyl 2-[5-hydroxy-7a-methyl-1-(6-methylhept-5-en-2-yl)-3-oxo-2,3a,4,5,6,7-hexahydro-1H-inden-4-yl]acetate
| Internal ID | 798de96e-0bc0-4927-adc0-f644800ed05c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | methyl 2-[5-hydroxy-7a-methyl-1-(6-methylhept-5-en-2-yl)-3-oxo-2,3a,4,5,6,7-hexahydro-1H-inden-4-yl]acetate |
| SMILES (Canonical) | CC(CCC=C(C)C)C1CC(=O)C2C1(CCC(C2CC(=O)OC)O)C |
| SMILES (Isomeric) | CC(CCC=C(C)C)C1CC(=O)C2C1(CCC(C2CC(=O)OC)O)C |
| InChI | InChI=1S/C21H34O4/c1-13(2)7-6-8-14(3)16-12-18(23)20-15(11-19(24)25-5)17(22)9-10-21(16,20)4/h7,14-17,20,22H,6,8-12H2,1-5H3 |
| InChI Key | VSVANMRGLPEEHB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H34O4 |
| Molecular Weight | 350.50 g/mol |
| Exact Mass | 350.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 3.90 |
| There are no found synonyms. |
![2D Structure of methyl 2-[5-hydroxy-7a-methyl-1-(6-methylhept-5-en-2-yl)-3-oxo-2,3a,4,5,6,7-hexahydro-1H-inden-4-yl]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/8b591b80-86ad-11ee-a6ce-39307842c8bf.jpg "2D Structure of methyl 2-[5-hydroxy-7a-methyl-1-(6-methylhept-5-en-2-yl)-3-oxo-2,3a,4,5,6,7-hexahydro-1H-inden-4-yl]acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.91% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.96% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.49% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.17% | 96.09% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 92.28% | 85.30% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.17% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.10% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.90% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.50% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.43% | 91.24% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.31% | 93.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.55% | 94.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.22% | 90.71% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.40% | 94.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.39% | 91.07% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.36% | 94.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.83% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.92% | 100.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.38% | 97.50% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.27% | 98.10% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.01% | 89.50% |
| CHEMBL5028 | O14672 | ADAM10 | 80.56% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.19% | 97.09% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.19% | 96.90% |
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.
| There are no matching plants. |
| PubChem | 85436290 |
| LOTUS | LTS0195657 |
| wikiData | Q105292560 |