methyl (1S,2S,4aR)-1-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-2-carboxylate
| Internal ID | a9a4991c-b20a-4aa5-9952-d5fe01e5d7d2 |
| Taxonomy | Organic acids and derivatives > Hydroxy acids and derivatives > Beta hydroxy acids and derivatives |
| IUPAC Name | methyl (1S,2S,4aR)-1-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-2-carboxylate |
| SMILES (Canonical) | CC1=C2C(C(CCC2(CCC1=O)C)C(=O)OC)O |
| SMILES (Isomeric) | CC1=C2[C@H]([C@H](CC[C@@]2(CCC1=O)C)C(=O)OC)O |
| InChI | InChI=1S/C14H20O4/c1-8-10(15)5-7-14(2)6-4-9(13(17)18-3)12(16)11(8)14/h9,12,16H,4-7H2,1-3H3/t9-,12-,14+/m0/s1 |
| InChI Key | ROVPHHLNVRMBKA-DUFXMDAXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H20O4 |
| Molecular Weight | 252.31 g/mol |
| Exact Mass | 252.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 1.40 |
| 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 | 94.71% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.98% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.57% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.90% | 85.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.45% | 93.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.57% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.17% | 94.45% |
| CHEMBL4072 | P07858 | Cathepsin B | 85.00% | 93.67% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.14% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.08% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.91% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.44% | 98.95% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.17% | 96.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.94% | 97.09% |
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.
| Chiliadenus montanus |
| PubChem | 163046494 |
| LOTUS | LTS0223404 |
| wikiData | Q105242495 |