Methyl 3-(7-acetyloxy-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoate
| Internal ID | 61dc53e6-c64c-43e3-aa20-8dae8bfdfb41 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | methyl 3-(7-acetyloxy-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoate |
| SMILES (Canonical) | CC(=O)OC1CCC2(CCC(CC2C1(C)O)C=CC(=O)OC)C |
| SMILES (Isomeric) | CC(=O)OC1CCC2(CCC(CC2C1(C)O)C=CC(=O)OC)C |
| InChI | InChI=1S/C18H28O5/c1-12(19)23-15-8-10-17(2)9-7-13(5-6-16(20)22-4)11-14(17)18(15,3)21/h5-6,13-15,21H,7-11H2,1-4H3 |
| InChI Key | BWEZAELZEOOOJT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H28O5 |
| Molecular Weight | 324.40 g/mol |
| Exact Mass | 324.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 2.80 |
| There are no found synonyms. |
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.13% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.63% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.42% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.07% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.49% | 91.11% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 88.61% | 95.71% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.46% | 91.03% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.27% | 89.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.16% | 94.75% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.09% | 96.77% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.97% | 94.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.64% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.39% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.96% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.41% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.11% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.08% | 99.23% |
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.
| Tithonia diversifolia |
| PubChem | 85406074 |
| LOTUS | LTS0085245 |
| wikiData | Q104947177 |