(R)-2-Hydroxy-3-(4-methoxyphenyl)propanoic acid
| Internal ID | b2d058d6-5a9f-4b0f-9940-c610c3926686 |
| Taxonomy | Phenylpropanoids and polyketides > Phenylpropanoic acids |
| IUPAC Name | (2R)-2-hydroxy-3-(4-methoxyphenyl)propanoic acid |
| SMILES (Canonical) | COC1=CC=C(C=C1)CC(C(=O)O)O |
| SMILES (Isomeric) | COC1=CC=C(C=C1)C[C@H](C(=O)O)O |
| InChI | InChI=1S/C10H12O4/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9,11H,6H2,1H3,(H,12,13)/t9-/m1/s1 |
| InChI Key | GEDLJGYFEOYKEG-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) | 0.68 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| (R)-2-Hydroxy-3-(4-methoxyphenyl)propanoic acid |
| (S)-2-Hydroxy-3-(4-methoxyphenyl)propanoic acid |
| 1206734-18-0 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9604 | 96.04% |
| Caco-2 | + | 0.7622 | 76.22% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8687 | 86.87% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9416 | 94.16% |
| OATP1B3 inhibitior | + | 0.9357 | 93.57% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8893 | 88.93% |
| P-glycoprotein inhibitior | - | 0.9911 | 99.11% |
| P-glycoprotein substrate | - | 0.9589 | 95.89% |
| CYP3A4 substrate | - | 0.6555 | 65.55% |
| CYP2C9 substrate | + | 0.5764 | 57.64% |
| CYP2D6 substrate | - | 0.7662 | 76.62% |
| CYP3A4 inhibition | - | 0.9777 | 97.77% |
| CYP2C9 inhibition | - | 0.9780 | 97.80% |
| CYP2C19 inhibition | - | 0.9609 | 96.09% |
| CYP2D6 inhibition | - | 0.9708 | 97.08% |
| CYP1A2 inhibition | - | 0.9387 | 93.87% |
| CYP2C8 inhibition | - | 0.9489 | 94.89% |
| CYP inhibitory promiscuity | - | 0.9799 | 97.99% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7945 | 79.45% |
| Carcinogenicity (trinary) | Non-required | 0.6575 | 65.75% |
| Eye corrosion | - | 0.8977 | 89.77% |
| Eye irritation | + | 0.9418 | 94.18% |
| Skin irritation | + | 0.5415 | 54.15% |
| Skin corrosion | - | 0.8583 | 85.83% |
| Ames mutagenesis | - | 0.9300 | 93.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6329 | 63.29% |
| Micronuclear | + | 0.6277 | 62.77% |
| Hepatotoxicity | - | 0.7579 | 75.79% |
| skin sensitisation | - | 0.7544 | 75.44% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.8197 | 81.97% |
| Acute Oral Toxicity (c) | III | 0.7781 | 77.81% |
| Estrogen receptor binding | - | 0.8996 | 89.96% |
| Androgen receptor binding | - | 0.5133 | 51.33% |
| Thyroid receptor binding | - | 0.8094 | 80.94% |
| Glucocorticoid receptor binding | - | 0.8216 | 82.16% |
| Aromatase binding | - | 0.8148 | 81.48% |
| PPAR gamma | - | 0.6348 | 63.48% |
| Honey bee toxicity | - | 0.9671 | 96.71% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | - | 0.4111 | 41.11% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.23% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.12% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.19% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.32% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.27% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.83% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.85% | 90.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 87.16% | 90.24% |
| CHEMBL1944 | P08473 | Neprilysin | 83.35% | 92.63% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.53% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.86% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.91% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.16% | 96.95% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.10% | 86.92% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 26088039 |
| LOTUS | LTS0263608 |
| wikiData | Q105007095 |