(4aS,5S,8R)-8-hydroxy-3-[(2R)-1-hydroxypropan-2-yl]-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
| Internal ID | c44302ca-65a1-4bf4-84ad-b352bc96cd91 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | (4aS,5S,8R)-8-hydroxy-3-[(2R)-1-hydroxypropan-2-yl]-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one |
| SMILES (Canonical) | CC1CCC(C2=CC(=O)C(=CC12C)C(C)CO)O |
| SMILES (Isomeric) | C[C@H]1CC[C@H](C2=CC(=O)C(=C[C@]12C)[C@@H](C)CO)O |
| InChI | InChI=1S/C15H22O3/c1-9(8-16)11-7-15(3)10(2)4-5-13(17)12(15)6-14(11)18/h6-7,9-10,13,16-17H,4-5,8H2,1-3H3/t9-,10-,13+,15+/m0/s1 |
| InChI Key | WVUKSFFMVHSMJD-UOJCWERNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O3 |
| Molecular Weight | 250.33 g/mol |
| Exact Mass | 250.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 1.30 |
| There are no found synonyms. |
![2D Structure of (4aS,5S,8R)-8-hydroxy-3-[(2R)-1-hydroxypropan-2-yl]-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/4as5s8r-8-hydroxy-3-2r-1-hydroxypropan-2-yl-4a5-dimethyl-5678-tetrahydronaphthalen-2-one.jpg "2D Structure of (4aS,5S,8R)-8-hydroxy-3-[(2R)-1-hydroxypropan-2-yl]-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.07% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.39% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.17% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.13% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.71% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.16% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.71% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.99% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.87% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.08% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.84% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.83% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.54% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.43% | 95.93% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.53% | 90.08% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.46% | 96.61% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.84% | 90.71% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.30% | 86.92% |
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.
| Ligularia sagitta |
| PubChem | 162891638 |
| LOTUS | LTS0108805 |
| wikiData | Q105313782 |