2,5-Dihydroxy-3-methanesulfinylbenzyl alcohol
| Internal ID | 7dee0a61-362b-4a40-aaf1-952dbf919189 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenyl sulfoxides |
| IUPAC Name | 2-(hydroxymethyl)-6-methylsulfinylbenzene-1,4-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H10O4S/c1-13(12)7-3-6(10)2-5(4-9)8(7)11/h2-3,9-11H,4H2,1H3 |
| InChI Key | NADRVFUNXRGAII-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C8H10O4S |
| Molecular Weight | 202.23 g/mol |
| Exact Mass | 202.02997997 g/mol |
| Topological Polar Surface Area (TPSA) | 97.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 0.33 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| 2-(hydroxymethyl)-6-(methylsulfinyl)benzene-1,4-diol |
| CHEBI:65779 |
| Q27134267 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9395 | 93.95% |
| Caco-2 | - | 0.6518 | 65.18% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5142 | 51.42% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.8312 | 83.12% |
| OATP1B3 inhibitior | + | 0.9490 | 94.90% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9668 | 96.68% |
| P-glycoprotein inhibitior | - | 0.9656 | 96.56% |
| P-glycoprotein substrate | - | 0.9378 | 93.78% |
| CYP3A4 substrate | - | 0.6185 | 61.85% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8056 | 80.56% |
| CYP3A4 inhibition | - | 0.5999 | 59.99% |
| CYP2C9 inhibition | - | 0.6686 | 66.86% |
| CYP2C19 inhibition | - | 0.6641 | 66.41% |
| CYP2D6 inhibition | - | 0.8793 | 87.93% |
| CYP1A2 inhibition | - | 0.5742 | 57.42% |
| CYP2C8 inhibition | - | 0.8805 | 88.05% |
| CYP inhibitory promiscuity | - | 0.6143 | 61.43% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.5532 | 55.32% |
| Carcinogenicity (trinary) | Non-required | 0.7092 | 70.92% |
| Eye corrosion | - | 0.9475 | 94.75% |
| Eye irritation | + | 0.8924 | 89.24% |
| Skin irritation | - | 0.7254 | 72.54% |
| Skin corrosion | - | 0.8386 | 83.86% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6832 | 68.32% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.7460 | 74.60% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.4653 | 46.53% |
| Acute Oral Toxicity (c) | III | 0.6076 | 60.76% |
| Estrogen receptor binding | - | 0.7204 | 72.04% |
| Androgen receptor binding | - | 0.6524 | 65.24% |
| Thyroid receptor binding | - | 0.7605 | 76.05% |
| Glucocorticoid receptor binding | - | 0.5613 | 56.13% |
| Aromatase binding | - | 0.8050 | 80.50% |
| PPAR gamma | - | 0.6584 | 65.84% |
| Honey bee toxicity | - | 0.9356 | 93.56% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.8761 | 87.61% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.53% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.87% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.58% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.72% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.89% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.01% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.95% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 70678768 |
| LOTUS | LTS0146912 |
| wikiData | Q27134267 |