[(2R,4aS,5S,8aR)-5-hydroxy-8-methyl-2-prop-1-en-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-yl]methyl acetate
| Internal ID | 25632085-7bf0-4c2f-b616-178b54e1d92a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
| IUPAC Name | [(2R,4aS,5S,8aR)-5-hydroxy-8-methyl-2-prop-1-en-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-yl]methyl acetate |
| SMILES (Canonical) | CC1=CCC(C2(C1CC(CC2)C(=C)C)COC(=O)C)O |
| SMILES (Isomeric) | CC1=CC[C@@H]([C@@]2([C@@H]1C[C@@H](CC2)C(=C)C)COC(=O)C)O |
| InChI | InChI=1S/C17H26O3/c1-11(2)14-7-8-17(10-20-13(4)18)15(9-14)12(3)5-6-16(17)19/h5,14-16,19H,1,6-10H2,2-4H3/t14-,15-,16+,17-/m1/s1 |
| InChI Key | BUYXIXTTWJYHPK-WCXIOVBPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H26O3 |
| Molecular Weight | 278.40 g/mol |
| Exact Mass | 278.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 3.20 |
| There are no found synonyms. |
![2D Structure of [(2R,4aS,5S,8aR)-5-hydroxy-8-methyl-2-prop-1-en-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/8fc9c230-8619-11ee-b12a-ab133c7fd8e0.jpg "2D Structure of [(2R,4aS,5S,8aR)-5-hydroxy-8-methyl-2-prop-1-en-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-yl]methyl acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.40% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.65% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.98% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.37% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.05% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.90% | 97.21% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.66% | 97.09% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 89.24% | 91.65% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.06% | 98.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.38% | 93.04% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.69% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.35% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.11% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.70% | 95.89% |
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.
| Polyachyrus sphaerocephalus |
| PubChem | 14890309 |
| LOTUS | LTS0132713 |
| wikiData | Q104946399 |