[(1R,2S,4aR,8R,8aS)-8-hydroxy-4a,8-dimethyl-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
| Internal ID | bc635562-9235-41c8-b666-5cc423909174 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
| IUPAC Name | [(1R,2S,4aR,8R,8aS)-8-hydroxy-4a,8-dimethyl-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | CC(C)C1CCC2(CCCC(C2C1OC(=O)C=CC3=CC=C(C=C3)O)(C)O)C |
| SMILES (Isomeric) | CC(C)[C@@H]1CC[C@]2(CCC[C@@]([C@@H]2[C@@H]1OC(=O)/C=C/C3=CC=C(C=C3)O)(C)O)C |
| InChI | InChI=1S/C24H34O4/c1-16(2)19-12-15-23(3)13-5-14-24(4,27)22(23)21(19)28-20(26)11-8-17-6-9-18(25)10-7-17/h6-11,16,19,21-22,25,27H,5,12-15H2,1-4H3/b11-8+/t19-,21+,22+,23+,24+/m0/s1 |
| InChI Key | CNRYFYMUJFKVPA-DJXGFGGASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H34O4 |
| Molecular Weight | 386.50 g/mol |
| Exact Mass | 386.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 5.70 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,4aR,8R,8aS)-8-hydroxy-4a,8-dimethyl-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/21335460-86c8-11ee-b9e4-674d5f3e3f84.jpg "2D Structure of [(1R,2S,4aR,8R,8aS)-8-hydroxy-4a,8-dimethyl-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] (E)-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 | 96.27% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.54% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.76% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.24% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.56% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.55% | 95.56% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 90.02% | 98.35% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.87% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.91% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.55% | 100.00% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 85.38% | 97.64% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.04% | 89.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.27% | 93.99% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.19% | 93.56% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.15% | 93.10% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.69% | 89.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.51% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.62% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.46% | 91.19% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.13% | 96.00% |
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.
| Aloe littoralis |
| Verbesina virginica |
| PubChem | 127050891 |
| LOTUS | LTS0118095 |
| wikiData | Q105151785 |