(2s,3s)-1-(4-Hydroxyphenyl)butane-2,3-diol
| Internal ID | c45df040-587b-4e25-ae41-69e6242124df |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids |
| IUPAC Name | (2S,3S)-1-(4-hydroxyphenyl)butane-2,3-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H14O3/c1-7(11)10(13)6-8-2-4-9(12)5-3-8/h2-5,7,10-13H,6H2,1H3/t7-,10-/m0/s1 |
| InChI Key | IVLIIEDCXYKJLC-XVKPBYJWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H14O3 |
| Molecular Weight | 182.22 g/mol |
| Exact Mass | 182.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 0.68 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| 1320337-55-0 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9922 | 99.22% |
| Caco-2 | + | 0.5054 | 50.54% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8285 | 82.85% |
| OATP2B1 inhibitior | - | 0.8611 | 86.11% |
| OATP1B1 inhibitior | + | 0.8861 | 88.61% |
| OATP1B3 inhibitior | + | 0.9530 | 95.30% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9552 | 95.52% |
| P-glycoprotein inhibitior | - | 0.9817 | 98.17% |
| P-glycoprotein substrate | - | 0.8841 | 88.41% |
| CYP3A4 substrate | - | 0.7291 | 72.91% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | + | 0.3854 | 38.54% |
| CYP3A4 inhibition | - | 0.9545 | 95.45% |
| CYP2C9 inhibition | - | 0.9558 | 95.58% |
| CYP2C19 inhibition | - | 0.9037 | 90.37% |
| CYP2D6 inhibition | - | 0.9527 | 95.27% |
| CYP1A2 inhibition | - | 0.9218 | 92.18% |
| CYP2C8 inhibition | - | 0.9059 | 90.59% |
| CYP inhibitory promiscuity | - | 0.9403 | 94.03% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7519 | 75.19% |
| Carcinogenicity (trinary) | Non-required | 0.5933 | 59.33% |
| Eye corrosion | - | 0.7542 | 75.42% |
| Eye irritation | - | 0.6023 | 60.23% |
| Skin irritation | + | 0.7488 | 74.88% |
| Skin corrosion | + | 0.5213 | 52.13% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7460 | 74.60% |
| Micronuclear | - | 0.6782 | 67.82% |
| Hepatotoxicity | + | 0.5622 | 56.22% |
| skin sensitisation | + | 0.8485 | 84.85% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6957 | 69.57% |
| Acute Oral Toxicity (c) | III | 0.7950 | 79.50% |
| Estrogen receptor binding | - | 0.9165 | 91.65% |
| Androgen receptor binding | - | 0.6338 | 63.38% |
| Thyroid receptor binding | - | 0.6916 | 69.16% |
| Glucocorticoid receptor binding | - | 0.8438 | 84.38% |
| Aromatase binding | - | 0.8785 | 87.85% |
| PPAR gamma | - | 0.6804 | 68.04% |
| Honey bee toxicity | - | 0.9564 | 95.64% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | - | 0.3657 | 36.57% |
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 | 98.00% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.60% | 96.09% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 90.76% | 98.35% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 89.14% | 90.24% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 88.37% | 91.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.61% | 94.45% |
| CHEMBL1944 | P08473 | Neprilysin | 84.39% | 92.63% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.17% | 90.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 82.91% | 97.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.20% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.75% | 99.17% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.16% | 93.10% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 129826096 |
| LOTUS | LTS0001610 |
| wikiData | Q105121108 |