[(1S,4S,4aS,7S,8R,8aR)-1,4,8-trihydroxy-4a-methyl-7-propan-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl (E)-3-phenylprop-2-enoate
| Internal ID | d66bb828-f386-48f7-be59-9d651a721c27 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
| IUPAC Name | [(1S,4S,4aS,7S,8R,8aR)-1,4,8-trihydroxy-4a-methyl-7-propan-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl (E)-3-phenylprop-2-enoate |
| SMILES (Canonical) | CC(C)C1CCC2(C(CCC(C2C1O)(COC(=O)C=CC3=CC=CC=C3)O)O)C |
| SMILES (Isomeric) | CC(C)[C@@H]1CC[C@@]2([C@H](CC[C@]([C@H]2[C@@H]1O)(COC(=O)/C=C/C3=CC=CC=C3)O)O)C |
| InChI | InChI=1S/C24H34O5/c1-16(2)18-11-13-23(3)19(25)12-14-24(28,22(23)21(18)27)15-29-20(26)10-9-17-7-5-4-6-8-17/h4-10,16,18-19,21-22,25,27-28H,11-15H2,1-3H3/b10-9+/t18-,19-,21+,22-,23+,24+/m0/s1 |
| InChI Key | JHQIYFHZCSSELA-XOQOEKLOSA-N |
| Popularity | 0 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 | 3.60 |
| There are no found synonyms. |
![2D Structure of [(1S,4S,4aS,7S,8R,8aR)-1,4,8-trihydroxy-4a-methyl-7-propan-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl (E)-3-phenylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/8c0360d0-85ee-11ee-8a21-13da0054df91.jpg "2D Structure of [(1S,4S,4aS,7S,8R,8aR)-1,4,8-trihydroxy-4a-methyl-7-propan-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl (E)-3-phenylprop-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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.57% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.91% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.78% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.01% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.93% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.86% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.22% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.13% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.36% | 97.09% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 90.61% | 94.23% |
| CHEMBL5028 | O14672 | ADAM10 | 90.45% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.67% | 100.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.30% | 94.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.44% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.92% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.59% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.88% | 94.75% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.52% | 89.67% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 82.44% | 95.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 81.62% | 85.31% |
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 rupestris |
| PubChem | 163195202 |
| LOTUS | LTS0084274 |
| wikiData | Q105128162 |