Propanoic acid, 2-methyl-, 3-(acetyloxy)-2-hydroxy-2-(2-hydroxy-4-methylphenyl)propyl ester
| Internal ID | 0e3f16a5-7282-4dc0-8f37-e2d1a206c7c3 |
| Taxonomy | Benzenoids > Phenols > Cresols > Meta cresols |
| IUPAC Name | [3-acetyloxy-2-hydroxy-2-(2-hydroxy-4-methylphenyl)propyl] 2-methylpropanoate |
| SMILES (Canonical) | CC1=CC(=C(C=C1)C(COC(=O)C)(COC(=O)C(C)C)O)O |
| SMILES (Isomeric) | CC1=CC(=C(C=C1)C(COC(=O)C)(COC(=O)C(C)C)O)O |
| InChI | InChI=1S/C16H22O6/c1-10(2)15(19)22-9-16(20,8-21-12(4)17)13-6-5-11(3)7-14(13)18/h5-7,10,18,20H,8-9H2,1-4H3 |
| InChI Key | HTCJSSCTBYTWLS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H22O6 |
| Molecular Weight | 310.34 g/mol |
| Exact Mass | 310.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 2.30 |
| 3-(Acetyloxy)-2-hydroxy-2-(2-hydroxy-4-methylphenyl)propyl 2-methylpropanoate # |
| Propanoic acid, 2-methyl-, 3-(acetyloxy)-2-hydroxy-2-(2-hydroxy-4-methylphenyl)propyl ester |
| 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 | 96.56% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.63% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.27% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.56% | 94.73% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.93% | 94.62% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.31% | 99.15% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.99% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.74% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.89% | 97.21% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.53% | 89.62% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.39% | 96.95% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.99% | 90.93% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.84% | 98.75% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.49% | 100.00% |
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 | 540031 |
| LOTUS | LTS0127304 |
| wikiData | Q105033369 |