Methyl (R)-2-hydroxy-3-(4-hydroxyphenyl)propionate
| Internal ID | 68d2a4ae-6eb9-4e75-9a67-a02a680279b9 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | methyl (2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoate |
| SMILES (Canonical) | COC(=O)C(CC1=CC=C(C=C1)O)O |
| SMILES (Isomeric) | COC(=O)[C@@H](CC1=CC=C(C=C1)O)O |
| InChI | InChI=1S/C10H12O4/c1-14-10(13)9(12)6-7-2-4-8(11)5-3-7/h2-5,9,11-12H,6H2,1H3/t9-/m1/s1 |
| InChI Key | PDFUCDWETSQSSU-SECBINFHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H12O4 |
| Molecular Weight | 196.20 g/mol |
| Exact Mass | 196.07355886 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 0.47 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| METHYL (R)-2-HYDROXY-3-(4-HYDROXYPHENYL)PROPIONATE |
| methyl (2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoate |
| (R)-Methyl 2-hydroxy-3-(4-hydroxyphenyl)propanoate |
| (R)-2-HYDROXY-3-(4-HYDROXY-PHENYL)-PROPIONIC ACID METHYL ESTER |
| SCHEMBL14540668 |
| MFCD09991710 |
| AKOS006314138 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9737 | 97.37% |
| Caco-2 | + | 0.6531 | 65.31% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8647 | 86.47% |
| OATP2B1 inhibitior | - | 0.8615 | 86.15% |
| OATP1B1 inhibitior | + | 0.9229 | 92.29% |
| OATP1B3 inhibitior | + | 0.9167 | 91.67% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8387 | 83.87% |
| P-glycoprotein inhibitior | - | 0.9877 | 98.77% |
| P-glycoprotein substrate | - | 0.8898 | 88.98% |
| CYP3A4 substrate | - | 0.5718 | 57.18% |
| CYP2C9 substrate | - | 0.6027 | 60.27% |
| CYP2D6 substrate | - | 0.7564 | 75.64% |
| CYP3A4 inhibition | - | 0.9582 | 95.82% |
| CYP2C9 inhibition | - | 0.9452 | 94.52% |
| CYP2C19 inhibition | - | 0.9494 | 94.94% |
| CYP2D6 inhibition | - | 0.9631 | 96.31% |
| CYP1A2 inhibition | - | 0.9405 | 94.05% |
| CYP2C8 inhibition | - | 0.7013 | 70.13% |
| CYP inhibitory promiscuity | - | 0.9364 | 93.64% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6888 | 68.88% |
| Carcinogenicity (trinary) | Non-required | 0.6491 | 64.91% |
| Eye corrosion | - | 0.8510 | 85.10% |
| Eye irritation | + | 0.8561 | 85.61% |
| Skin irritation | + | 0.5071 | 50.71% |
| Skin corrosion | - | 0.9130 | 91.30% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7673 | 76.73% |
| Micronuclear | - | 0.5065 | 50.65% |
| Hepatotoxicity | - | 0.6533 | 65.33% |
| skin sensitisation | - | 0.8077 | 80.77% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5308 | 53.08% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6368 | 63.68% |
| Acute Oral Toxicity (c) | III | 0.7607 | 76.07% |
| Estrogen receptor binding | - | 0.8464 | 84.64% |
| Androgen receptor binding | + | 0.6198 | 61.98% |
| Thyroid receptor binding | - | 0.8698 | 86.98% |
| Glucocorticoid receptor binding | - | 0.8524 | 85.24% |
| Aromatase binding | - | 0.7244 | 72.44% |
| PPAR gamma | - | 0.7636 | 76.36% |
| Honey bee toxicity | - | 0.9174 | 91.74% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | - | 0.4727 | 47.27% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.73% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.37% | 96.09% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 93.77% | 91.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.63% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.07% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.95% | 91.11% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.47% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.77% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.49% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.67% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 40576995 |
| LOTUS | LTS0002913 |
| wikiData | Q105206455 |