methyl 3-[(1S,4aR,5S,6S,8aR)-5-[(2,5-dihydroxy-3-methylphenyl)methyl]-5,6,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoate
| Internal ID | 1bcf4d0d-5fe9-468f-a495-2092dfd2e13b |
| Taxonomy | Benzenoids > Phenols > Benzenediols > Hydroquinones |
| IUPAC Name | methyl 3-[(1S,4aR,5S,6S,8aR)-5-[(2,5-dihydroxy-3-methylphenyl)methyl]-5,6,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoate |
| SMILES (Canonical) | CC1CCC2(C(C1(C)CC3=C(C(=CC(=C3)O)C)O)CCC(=O)C2CCC(=O)OC)C |
| SMILES (Isomeric) | C[C@H]1CC[C@@]2([C@@H]([C@@]1(C)CC3=C(C(=CC(=C3)O)C)O)CCC(=O)[C@H]2CCC(=O)OC)C |
| InChI | InChI=1S/C25H36O5/c1-15-12-18(26)13-17(23(15)29)14-25(4)16(2)10-11-24(3)19(6-9-22(28)30-5)20(27)7-8-21(24)25/h12-13,16,19,21,26,29H,6-11,14H2,1-5H3/t16-,19+,21-,24-,25-/m0/s1 |
| InChI Key | UEVJCIDVCOTQFF-HKABWDKLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H36O5 |
| Molecular Weight | 416.50 g/mol |
| Exact Mass | 416.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 5.10 |
| There are no found synonyms. |
![2D Structure of methyl 3-[(1S,4aR,5S,6S,8aR)-5-[(2,5-dihydroxy-3-methylphenyl)methyl]-5,6,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/be7c81a0-85cc-11ee-86b5-d34c0dfbabca.jpg "2D Structure of methyl 3-[(1S,4aR,5S,6S,8aR)-5-[(2,5-dihydroxy-3-methylphenyl)methyl]-5,6,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoate")
| 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 | 99.39% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.09% | 95.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.75% | 90.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.26% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.21% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.82% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.53% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.07% | 96.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.61% | 94.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.91% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.66% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.23% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.65% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.21% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.20% | 98.95% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.56% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.91% | 95.89% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.56% | 96.00% |
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.
| There are no matching plants. |
| PubChem | 11091018 |
| LOTUS | LTS0061767 |
| wikiData | Q105271161 |