5-(2-Hydroxypropyl)-2-methylbenzene-1,3-diol
| Internal ID | af0c905b-b0fd-4511-86a8-8498b094c693 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenylpropanes |
| IUPAC Name | 5-(2-hydroxypropyl)-2-methylbenzene-1,3-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H14O3/c1-6(11)3-8-4-9(12)7(2)10(13)5-8/h4-6,11-13H,3H2,1-2H3 |
| InChI Key | ZGYPPHPEZKVWET-UHFFFAOYSA-N |
| Popularity | 0 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 | 1.60 |
| Atomic LogP (AlogP) | 1.33 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9726 | 97.26% |
| Caco-2 | + | 0.8549 | 85.49% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7858 | 78.58% |
| OATP2B1 inhibitior | - | 0.8622 | 86.22% |
| OATP1B1 inhibitior | + | 0.9036 | 90.36% |
| OATP1B3 inhibitior | + | 0.9751 | 97.51% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9411 | 94.11% |
| P-glycoprotein inhibitior | - | 0.9818 | 98.18% |
| P-glycoprotein substrate | - | 0.9529 | 95.29% |
| CYP3A4 substrate | - | 0.7327 | 73.27% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | + | 0.4313 | 43.13% |
| CYP3A4 inhibition | - | 0.5628 | 56.28% |
| CYP2C9 inhibition | - | 0.6792 | 67.92% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.7704 | 77.04% |
| CYP1A2 inhibition | + | 0.5394 | 53.94% |
| CYP2C8 inhibition | - | 0.9751 | 97.51% |
| CYP inhibitory promiscuity | - | 0.6098 | 60.98% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7511 | 75.11% |
| Carcinogenicity (trinary) | Non-required | 0.7122 | 71.22% |
| Eye corrosion | - | 0.6649 | 66.49% |
| Eye irritation | + | 0.7869 | 78.69% |
| Skin irritation | + | 0.5326 | 53.26% |
| Skin corrosion | + | 0.6472 | 64.72% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5269 | 52.69% |
| Micronuclear | - | 0.6838 | 68.38% |
| Hepatotoxicity | + | 0.5334 | 53.34% |
| skin sensitisation | + | 0.8638 | 86.38% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7704 | 77.04% |
| Acute Oral Toxicity (c) | III | 0.6696 | 66.96% |
| Estrogen receptor binding | - | 0.8909 | 89.09% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.6793 | 67.93% |
| Glucocorticoid receptor binding | - | 0.7310 | 73.10% |
| Aromatase binding | - | 0.8570 | 85.70% |
| PPAR gamma | - | 0.6790 | 67.90% |
| Honey bee toxicity | - | 0.9650 | 96.50% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.8222 | 82.22% |
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 | 95.36% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.99% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.64% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.61% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.06% | 94.73% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.24% | 90.24% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.97% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.65% | 85.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.26% | 96.95% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 81.50% | 97.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.56% | 99.17% |
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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| PubChem | 162816202 |
| LOTUS | LTS0148088 |
| wikiData | Q104202394 |