(2S)-2-Hydroxy-3-(4-hydroxyphenyl)propanoic acid
| Internal ID | 3ce58398-29cb-43a5-a11c-8ebc887947b5 |
| Taxonomy | Phenylpropanoids and polyketides > Phenylpropanoic acids |
| IUPAC Name | (2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoic acid |
| SMILES (Canonical) | C1=CC(=CC=C1CC(C(=O)O)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1C[C@@H](C(=O)O)O)O |
| InChI | InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)/t8-/m0/s1 |
| InChI Key | JVGVDSSUAVXRDY-QMMMGPOBSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C9H10O4 |
| Molecular Weight | 182.17 g/mol |
| Exact Mass | 182.05790880 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 0.38 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| (S)-2-hydroxy-3-(4-hydroxyphenyl)propanoic acid |
| (S)-3-(4-Hydroxyphenyl)-2-hydroxypropionic acid |
| (2S)-2-Hydroxy-3-(4-hydroxyphenyl)propanoic acid |
| (s)-3-(4-hydroxyphenyl)lactic acid |
| Latifolicinin C acid |
| L-p-Hydroxyphenyllactic acid |
| Benzenepropanoic acid, alpha,4-dihydroxy-, (alphaS)- |
| CHEMBL1162490 |
| p-Hydroxyphenyl lactic acid, L- |
| (2s)-3-(4-hydroxyphenyl)-2-hydroxypropionic acid |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9580 | 95.80% |
| Caco-2 | - | 0.6715 | 67.15% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8438 | 84.38% |
| OATP2B1 inhibitior | - | 0.8608 | 86.08% |
| OATP1B1 inhibitior | + | 0.9073 | 90.73% |
| OATP1B3 inhibitior | + | 0.9318 | 93.18% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9373 | 93.73% |
| P-glycoprotein inhibitior | - | 0.9915 | 99.15% |
| P-glycoprotein substrate | - | 0.9611 | 96.11% |
| CYP3A4 substrate | - | 0.7308 | 73.08% |
| CYP2C9 substrate | + | 0.6063 | 60.63% |
| CYP2D6 substrate | - | 0.7930 | 79.30% |
| CYP3A4 inhibition | - | 0.9582 | 95.82% |
| CYP2C9 inhibition | - | 0.9929 | 99.29% |
| CYP2C19 inhibition | - | 0.9872 | 98.72% |
| CYP2D6 inhibition | - | 0.9772 | 97.72% |
| CYP1A2 inhibition | - | 0.9784 | 97.84% |
| CYP2C8 inhibition | - | 0.8693 | 86.93% |
| CYP inhibitory promiscuity | - | 0.9865 | 98.65% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8038 | 80.38% |
| Carcinogenicity (trinary) | Non-required | 0.6571 | 65.71% |
| Eye corrosion | - | 0.8659 | 86.59% |
| Eye irritation | + | 0.9739 | 97.39% |
| Skin irritation | + | 0.7542 | 75.42% |
| Skin corrosion | - | 0.7575 | 75.75% |
| Ames mutagenesis | - | 0.9400 | 94.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8620 | 86.20% |
| Micronuclear | + | 0.5918 | 59.18% |
| Hepatotoxicity | - | 0.6454 | 64.54% |
| skin sensitisation | + | 0.7530 | 75.30% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.7591 | 75.91% |
| Acute Oral Toxicity (c) | III | 0.6924 | 69.24% |
| Estrogen receptor binding | - | 0.9466 | 94.66% |
| Androgen receptor binding | + | 0.5217 | 52.17% |
| Thyroid receptor binding | - | 0.8259 | 82.59% |
| Glucocorticoid receptor binding | - | 0.8584 | 85.84% |
| Aromatase binding | - | 0.8954 | 89.54% |
| PPAR gamma | - | 0.5871 | 58.71% |
| Honey bee toxicity | - | 0.9407 | 94.07% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.8500 | 85.00% |
| Fish aquatic toxicity | + | 0.7180 | 71.80% |
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 | 96.54% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.57% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.99% | 99.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.64% | 90.20% |
| CHEMBL1944 | P08473 | Neprilysin | 84.76% | 92.63% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.73% | 95.50% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.05% | 94.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.92% | 94.45% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.60% | 100.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.27% | 91.71% |
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.
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| There are no matching plants. |
| PubChem | 9920545 |
| LOTUS | LTS0030473 |
| wikiData | Q27466783 |