(4As,5s,8r)-5,6,7,8-tetrahydro-3,8-dihydroxy-4a,5-dimethylnaphthalen-2(4ah)-one
| Internal ID | abac6d05-a378-4326-ab2e-1b7a7e00872e |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives |
| IUPAC Name | (4aS,5S,8R)-3,8-dihydroxy-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one |
| SMILES (Canonical) | CC1CCC(C2=CC(=O)C(=CC12C)O)O |
| SMILES (Isomeric) | C[C@H]1CC[C@H](C2=CC(=O)C(=C[C@]12C)O)O |
| InChI | InChI=1S/C12H16O3/c1-7-3-4-9(13)8-5-10(14)11(15)6-12(7,8)2/h5-7,9,13,15H,3-4H2,1-2H3/t7-,9+,12+/m0/s1 |
| InChI Key | YYZLPVJGLXFPJT-LPBBDHJYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H16O3 |
| Molecular Weight | 208.25 g/mol |
| Exact Mass | 208.109944368 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 1.30 |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.30% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.69% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.69% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.47% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.01% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.55% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.48% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.22% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.19% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.39% | 93.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.95% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.45% | 94.75% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.28% | 91.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.13% | 82.69% |
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 | 102479522 |
| LOTUS | LTS0107897 |
| wikiData | Q105369045 |