[(1S,2R,4aR,5R,8R,8aS)-5,8-dihydroxy-4a,8-dimethyl-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] 3-(4-hydroxyphenyl)prop-2-enoate
| Internal ID | 45602e55-11bf-4057-987d-557e78331fe0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
| IUPAC Name | [(1S,2R,4aR,5R,8R,8aS)-5,8-dihydroxy-4a,8-dimethyl-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] 3-(4-hydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H34O5/c1-15(2)18-11-13-23(3)19(26)12-14-24(4,28)22(23)21(18)29-20(27)10-7-16-5-8-17(25)9-6-16/h5-10,15,18-19,21-22,25-26,28H,11-14H2,1-4H3/t18-,19-,21+,22-,23+,24-/m1/s1 |
| InChI Key | MJYKKLXXDFOCHW-UELWMSMESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H34O5 |
| Molecular Weight | 402.50 g/mol |
| Exact Mass | 402.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 4.30 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,4aR,5R,8R,8aS)-5,8-dihydroxy-4a,8-dimethyl-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] 3-(4-hydroxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/9c4dd330-8465-11ee-b7b5-252a1b0e8f6e.jpg "2D Structure of [(1S,2R,4aR,5R,8R,8aS)-5,8-dihydroxy-4a,8-dimethyl-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] 3-(4-hydroxyphenyl)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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.16% | 91.11% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 95.81% | 98.35% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.49% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.80% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.67% | 97.09% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 92.03% | 97.64% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.72% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.67% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.35% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.36% | 94.45% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 87.68% | 85.31% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.60% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.88% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.85% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.76% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.37% | 94.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.15% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.19% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.35% | 96.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.13% | 95.93% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.08% | 89.67% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.23% | 93.56% |
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.
| Verbesina virginica |
| PubChem | 162965276 |
| LOTUS | LTS0089133 |
| wikiData | Q105165744 |