(3S)-3-hydroxy-5-(4-hydroxyphenyl)pentanoic acid
| Internal ID | 00815e94-5156-40da-ac55-7946f38ff100 |
| Taxonomy | Organic acids and derivatives > Hydroxy acids and derivatives > Medium-chain hydroxy acids and derivatives |
| IUPAC Name | (3S)-3-hydroxy-5-(4-hydroxyphenyl)pentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H14O4/c12-9-4-1-8(2-5-9)3-6-10(13)7-11(14)15/h1-2,4-5,10,12-13H,3,6-7H2,(H,14,15)/t10-/m0/s1 |
| InChI Key | KPNKDBVYXMGBHH-JTQLQIEISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H14O4 |
| Molecular Weight | 210.23 g/mol |
| Exact Mass | 210.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.16 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8871 | 88.71% |
| Caco-2 | + | 0.5515 | 55.15% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.8571 | 85.71% |
| Subcellular localzation | Mitochondria | 0.8792 | 87.92% |
| OATP2B1 inhibitior | - | 0.8619 | 86.19% |
| OATP1B1 inhibitior | + | 0.9370 | 93.70% |
| OATP1B3 inhibitior | + | 0.9495 | 94.95% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.8717 | 87.17% |
| P-glycoprotein inhibitior | - | 0.9851 | 98.51% |
| P-glycoprotein substrate | - | 0.7997 | 79.97% |
| CYP3A4 substrate | - | 0.6398 | 63.98% |
| CYP2C9 substrate | + | 0.6075 | 60.75% |
| CYP2D6 substrate | - | 0.7846 | 78.46% |
| CYP3A4 inhibition | - | 0.5602 | 56.02% |
| CYP2C9 inhibition | - | 0.8855 | 88.55% |
| CYP2C19 inhibition | - | 0.7323 | 73.23% |
| CYP2D6 inhibition | - | 0.9323 | 93.23% |
| CYP1A2 inhibition | - | 0.8932 | 89.32% |
| CYP2C8 inhibition | - | 0.8725 | 87.25% |
| CYP inhibitory promiscuity | - | 0.9041 | 90.41% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8931 | 89.31% |
| Carcinogenicity (trinary) | Non-required | 0.7101 | 71.01% |
| Eye corrosion | - | 0.9683 | 96.83% |
| Eye irritation | + | 0.8526 | 85.26% |
| Skin irritation | + | 0.5224 | 52.24% |
| Skin corrosion | - | 0.8657 | 86.57% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7327 | 73.27% |
| Micronuclear | - | 0.8023 | 80.23% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.7318 | 73.18% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.5164 | 51.64% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7916 | 79.16% |
| Acute Oral Toxicity (c) | III | 0.7870 | 78.70% |
| Estrogen receptor binding | + | 0.5430 | 54.30% |
| Androgen receptor binding | + | 0.7023 | 70.23% |
| Thyroid receptor binding | - | 0.6361 | 63.61% |
| Glucocorticoid receptor binding | + | 0.5573 | 55.73% |
| Aromatase binding | - | 0.5216 | 52.16% |
| PPAR gamma | + | 0.6325 | 63.25% |
| Honey bee toxicity | - | 0.8767 | 87.67% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | + | 0.7432 | 74.32% |
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 | 96.63% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.42% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.85% | 94.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.77% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.09% | 99.17% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 88.41% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.83% | 94.45% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.26% | 90.20% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.13% | 95.50% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.16% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.84% | 95.89% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.65% | 85.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162958095 |
| LOTUS | LTS0030173 |
| wikiData | Q105144291 |