Methyl 3-[(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methyl]-4,5-dihydroxybenzoate
| Internal ID | 4c57678a-668d-439b-85ea-54d28afd0278 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters |
| IUPAC Name | methyl 3-[(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methyl]-4,5-dihydroxybenzoate |
| SMILES (Canonical) | CC1=CCC2C(CCCC2(C1CC3=C(C(=CC(=C3)C(=O)OC)O)O)C)(C)C |
| SMILES (Isomeric) | CC1=CCC2C(CCCC2(C1CC3=C(C(=CC(=C3)C(=O)OC)O)O)C)(C)C |
| InChI | InChI=1S/C23H32O4/c1-14-7-8-19-22(2,3)9-6-10-23(19,4)17(14)12-15-11-16(21(26)27-5)13-18(24)20(15)25/h7,11,13,17,19,24-25H,6,8-10,12H2,1-5H3 |
| InChI Key | NRCWDIHJNWCNBP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H32O4 |
| Molecular Weight | 372.50 g/mol |
| Exact Mass | 372.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 5.70 |
| There are no found synonyms. |
![2D Structure of Methyl 3-[(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methyl]-4,5-dihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-3-2558a-tetramethyl-144a678-hexahydronaphthalen-1-ylmethyl-45-dihydroxybenzoate.jpg "2D Structure of Methyl 3-[(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methyl]-4,5-dihydroxybenzoate")
| 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 | 99.52% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 97.91% | 95.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.30% | 96.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 91.27% | 91.07% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.79% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.18% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.99% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.10% | 92.62% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.52% | 96.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.48% | 90.71% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.15% | 93.99% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.62% | 94.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.45% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.05% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.79% | 95.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.50% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.46% | 99.17% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.76% | 91.24% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.61% | 94.42% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.41% | 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.
| Carthamus tinctorius |
| PubChem | 74052156 |
| LOTUS | LTS0199301 |
| wikiData | Q105212423 |