2,3,6-Trihydroxy-4-methoxytoluene
| Internal ID | 08e447da-7795-4315-aa7e-2b4dc97cbf4a |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 6-methoxy-3-methylbenzene-1,2,4-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H10O4/c1-4-5(9)3-6(12-2)8(11)7(4)10/h3,9-11H,1-2H3 |
| InChI Key | ZRKLIHAMOVCDEP-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C8H10O4 |
| Molecular Weight | 170.16 g/mol |
| Exact Mass | 170.05790880 g/mol |
| Topological Polar Surface Area (TPSA) | 69.90 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.12 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8898 | 88.98% |
| Caco-2 | - | 0.6990 | 69.90% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7148 | 71.48% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.8991 | 89.91% |
| OATP1B3 inhibitior | + | 0.9821 | 98.21% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.8869 | 88.69% |
| P-glycoprotein inhibitior | - | 0.9626 | 96.26% |
| P-glycoprotein substrate | - | 0.9576 | 95.76% |
| CYP3A4 substrate | - | 0.6533 | 65.33% |
| CYP2C9 substrate | - | 0.7664 | 76.64% |
| CYP2D6 substrate | + | 0.3565 | 35.65% |
| CYP3A4 inhibition | - | 0.8345 | 83.45% |
| CYP2C9 inhibition | - | 0.8937 | 89.37% |
| CYP2C19 inhibition | - | 0.8796 | 87.96% |
| CYP2D6 inhibition | - | 0.9199 | 91.99% |
| CYP1A2 inhibition | - | 0.6226 | 62.26% |
| CYP2C8 inhibition | - | 0.7527 | 75.27% |
| CYP inhibitory promiscuity | - | 0.7437 | 74.37% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8163 | 81.63% |
| Carcinogenicity (trinary) | Non-required | 0.6288 | 62.88% |
| Eye corrosion | - | 0.5981 | 59.81% |
| Eye irritation | + | 0.7716 | 77.16% |
| Skin irritation | + | 0.6257 | 62.57% |
| Skin corrosion | - | 0.5094 | 50.94% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7091 | 70.91% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.5156 | 51.56% |
| skin sensitisation | + | 0.6756 | 67.56% |
| Respiratory toxicity | - | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7074 | 70.74% |
| Acute Oral Toxicity (c) | III | 0.7901 | 79.01% |
| Estrogen receptor binding | + | 0.5575 | 55.75% |
| Androgen receptor binding | - | 0.5426 | 54.26% |
| Thyroid receptor binding | - | 0.6568 | 65.68% |
| Glucocorticoid receptor binding | - | 0.6325 | 63.25% |
| Aromatase binding | - | 0.7825 | 78.25% |
| PPAR gamma | - | 0.6528 | 65.28% |
| Honey bee toxicity | - | 0.9502 | 95.02% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.7755 | 77.55% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.99% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.94% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.07% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.05% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.82% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.20% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.95% | 99.15% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 82.77% | 98.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.53% | 92.94% |
| CHEMBL3194 | P02766 | Transthyretin | 81.93% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.93% | 99.17% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.48% | 89.62% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.17% | 97.36% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 129648925 |
| LOTUS | LTS0055132 |
| wikiData | Q105382053 |