[(1S,4R,4aR,8aR)-4-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-yl] (E)-3-phenylprop-2-enoate
| Internal ID | 4ff2f09e-1daf-435d-b519-9dced3bf5152 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
| IUPAC Name | [(1S,4R,4aR,8aR)-4-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-yl] (E)-3-phenylprop-2-enoate |
| SMILES (Canonical) | CC(C)C1=CC2C(CC1)(C(CCC2(C)OC(=O)C=CC3=CC=CC=C3)O)C |
| SMILES (Isomeric) | CC(C)C1=C[C@@H]2[C@@](CC1)([C@@H](CC[C@]2(C)OC(=O)/C=C/C3=CC=CC=C3)O)C |
| InChI | InChI=1S/C24H32O3/c1-17(2)19-12-14-23(3)20(16-19)24(4,15-13-21(23)25)27-22(26)11-10-18-8-6-5-7-9-18/h5-11,16-17,20-21,25H,12-15H2,1-4H3/b11-10+/t20-,21-,23-,24+/m1/s1 |
| InChI Key | IHVHEWJJIVUKSI-OUGOUTLESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H32O3 |
| Molecular Weight | 368.50 g/mol |
| Exact Mass | 368.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 5.00 |
| There are no found synonyms. |
![2D Structure of [(1S,4R,4aR,8aR)-4-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-yl] (E)-3-phenylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/45919710-85f1-11ee-8b3b-57232d67bba2.jpg "2D Structure of [(1S,4R,4aR,8aR)-4-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-yl] (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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.36% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.67% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.92% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.84% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.52% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.93% | 95.56% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 91.55% | 94.23% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 90.49% | 94.08% |
| CHEMBL5028 | O14672 | ADAM10 | 89.90% | 97.50% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.23% | 94.62% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.17% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.22% | 97.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 87.36% | 85.31% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.27% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.92% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.56% | 96.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.23% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.84% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.04% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.76% | 96.47% |
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.
| Brintonia discoidea |
| PubChem | 163185479 |
| LOTUS | LTS0105839 |
| wikiData | Q105113263 |