(4aR,5S,8S,8aR)-5-hydroxy-3,8-dimethyl-5-propan-2-yl-4a,7,8,8a-tetrahydro-1H-naphthalene-2,6-dione
| Internal ID | d9661e19-b526-4056-b5fd-d241e2e4d497 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (4aR,5S,8S,8aR)-5-hydroxy-3,8-dimethyl-5-propan-2-yl-4a,7,8,8a-tetrahydro-1H-naphthalene-2,6-dione |
| SMILES (Canonical) | CC1CC(=O)C(C2C1CC(=O)C(=C2)C)(C(C)C)O |
| SMILES (Isomeric) | C[C@H]1CC(=O)[C@@]([C@@H]2[C@@H]1CC(=O)C(=C2)C)(C(C)C)O |
| InChI | InChI=1S/C15H22O3/c1-8(2)15(18)12-5-10(4)13(16)7-11(12)9(3)6-14(15)17/h5,8-9,11-12,18H,6-7H2,1-4H3/t9-,11+,12-,15-/m0/s1 |
| InChI Key | SAZXHDLQQODFPM-LIBKGXAOSA-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) | 54.40 Ų |
| XlogP | 1.80 |
| There are no found synonyms. |
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.75% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.83% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.74% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.50% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.01% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.72% | 99.23% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.88% | 86.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.73% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.79% | 90.71% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.71% | 94.80% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.40% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.21% | 97.25% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.89% | 93.04% |
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.
| Ageratina adenophora |
| PubChem | 162987867 |
| LOTUS | LTS0127700 |
| wikiData | Q105249259 |