2,3,4-Trihydroxy-6-(hydroxymethyl)-5-methylbenzylacohol
| Internal ID | 8b88536b-4dfc-490a-95f7-b6d786f6eab5 |
| Taxonomy | Benzenoids > Phenols > Benzenetriols and derivatives > Pyrogallols and derivatives |
| IUPAC Name | 4,5-bis(hydroxymethyl)-6-methylbenzene-1,2,3-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H12O5/c1-4-5(2-10)6(3-11)8(13)9(14)7(4)12/h10-14H,2-3H2,1H3 |
| InChI Key | VELVFVFRNPXMHS-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C9H12O5 |
| Molecular Weight | 200.19 g/mol |
| Exact Mass | 200.06847348 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 0.10 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 2 |
| 2,3,4-trihydroxy-6-(hydroxymethyl)-5-methylbenzylacohol |
| RefChem:81318 |
| SCHEMBL31606947 |
| CHEBI:209835 |
| 342652-60-2 |
| DB-267201 |
| 2,3,4-trihydroxy-6-(hydroxymethyl)-5-methylbenzylalcohol |
| 1,2,3-BENZENETRIOL, 4,5-BIS(HYDROXYMETHYL)-6-METHYL- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8194 | 81.94% |
| Caco-2 | - | 0.7680 | 76.80% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7628 | 76.28% |
| OATP2B1 inhibitior | - | 0.8495 | 84.95% |
| OATP1B1 inhibitior | + | 0.7202 | 72.02% |
| OATP1B3 inhibitior | + | 0.9562 | 95.62% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9198 | 91.98% |
| P-glycoprotein inhibitior | - | 0.9482 | 94.82% |
| P-glycoprotein substrate | - | 0.9208 | 92.08% |
| CYP3A4 substrate | - | 0.6919 | 69.19% |
| CYP2C9 substrate | - | 0.7912 | 79.12% |
| CYP2D6 substrate | - | 0.7267 | 72.67% |
| CYP3A4 inhibition | - | 0.7779 | 77.79% |
| CYP2C9 inhibition | - | 0.8315 | 83.15% |
| CYP2C19 inhibition | - | 0.9085 | 90.85% |
| CYP2D6 inhibition | - | 0.9007 | 90.07% |
| CYP1A2 inhibition | - | 0.6308 | 63.08% |
| CYP2C8 inhibition | - | 0.9444 | 94.44% |
| CYP inhibitory promiscuity | - | 0.8256 | 82.56% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8323 | 83.23% |
| Carcinogenicity (trinary) | Non-required | 0.6668 | 66.68% |
| Eye corrosion | - | 0.9827 | 98.27% |
| Eye irritation | + | 0.6983 | 69.83% |
| Skin irritation | - | 0.6253 | 62.53% |
| Skin corrosion | - | 0.8633 | 86.33% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5532 | 55.32% |
| Micronuclear | - | 0.8119 | 81.19% |
| Hepatotoxicity | - | 0.6199 | 61.99% |
| skin sensitisation | + | 0.6116 | 61.16% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.5830 | 58.30% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.6973 | 69.73% |
| Acute Oral Toxicity (c) | III | 0.7635 | 76.35% |
| Estrogen receptor binding | - | 0.7086 | 70.86% |
| Androgen receptor binding | - | 0.5419 | 54.19% |
| Thyroid receptor binding | - | 0.7729 | 77.29% |
| Glucocorticoid receptor binding | - | 0.6434 | 64.34% |
| Aromatase binding | - | 0.7465 | 74.65% |
| PPAR gamma | - | 0.6618 | 66.18% |
| Honey bee toxicity | - | 0.9841 | 98.41% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.9261 | 92.61% |
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 | 86.55% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.27% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.08% | 96.95% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.72% | 93.10% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 9990372 |
| LOTUS | LTS0181438 |
| wikiData | Q105284679 |