(2,6-Dihydroxy-4-sulfooxyphenyl) hydrogen sulfate
| Internal ID | 8261ccf6-a40e-4a7d-a78b-e9d4faf7cb52 |
| Taxonomy | Organic acids and derivatives > Organic sulfuric acids and derivatives > Arylsulfates > Phenylsulfates |
| IUPAC Name | (2,6-dihydroxy-4-sulfooxyphenyl) hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C6H6O10S2/c7-4-1-3(15-17(9,10)11)2-5(8)6(4)16-18(12,13)14/h1-2,7-8H,(H,9,10,11)(H,12,13,14) |
| InChI Key | AVVGQUCGWQSMAQ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C6H6O10S2 |
| Molecular Weight | 302.20 g/mol |
| Exact Mass | 301.94023873 g/mol |
| Topological Polar Surface Area (TPSA) | 184.00 Ų |
| XlogP | -0.70 |
| Atomic LogP (AlogP) | -0.54 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| 67173-65-3 |
| DTXSID70217441 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6627 | 66.27% |
| Caco-2 | - | 0.8149 | 81.49% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6218 | 62.18% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9583 | 95.83% |
| OATP1B3 inhibitior | + | 0.9415 | 94.15% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9661 | 96.61% |
| P-glycoprotein inhibitior | - | 0.9030 | 90.30% |
| P-glycoprotein substrate | - | 0.9928 | 99.28% |
| CYP3A4 substrate | - | 0.6886 | 68.86% |
| CYP2C9 substrate | - | 0.6147 | 61.47% |
| CYP2D6 substrate | - | 0.7427 | 74.27% |
| CYP3A4 inhibition | - | 0.9907 | 99.07% |
| CYP2C9 inhibition | - | 0.8073 | 80.73% |
| CYP2C19 inhibition | - | 0.8377 | 83.77% |
| CYP2D6 inhibition | - | 0.9212 | 92.12% |
| CYP1A2 inhibition | - | 0.7043 | 70.43% |
| CYP2C8 inhibition | - | 0.8726 | 87.26% |
| CYP inhibitory promiscuity | - | 0.9071 | 90.71% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | + | 0.6183 | 61.83% |
| Carcinogenicity (trinary) | Non-required | 0.6771 | 67.71% |
| Eye corrosion | - | 0.8305 | 83.05% |
| Eye irritation | - | 0.4869 | 48.69% |
| Skin irritation | - | 0.6899 | 68.99% |
| Skin corrosion | + | 0.6793 | 67.93% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8657 | 86.57% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5285 | 52.85% |
| skin sensitisation | - | 0.6981 | 69.81% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.6705 | 67.05% |
| Acute Oral Toxicity (c) | III | 0.7676 | 76.76% |
| Estrogen receptor binding | - | 0.7232 | 72.32% |
| Androgen receptor binding | - | 0.5351 | 53.51% |
| Thyroid receptor binding | - | 0.7744 | 77.44% |
| Glucocorticoid receptor binding | - | 0.7194 | 71.94% |
| Aromatase binding | - | 0.8309 | 83.09% |
| PPAR gamma | - | 0.7240 | 72.40% |
| Honey bee toxicity | - | 0.8246 | 82.46% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5005 | 50.05% |
| Fish aquatic toxicity | + | 0.9671 | 96.71% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.04% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.13% | 99.15% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.87% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.01% | 94.73% |
| CHEMBL3194 | P02766 | Transthyretin | 82.43% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.54% | 94.00% |
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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| There are no matching plants. |
| PubChem | 188062 |
| LOTUS | LTS0196151 |
| wikiData | Q83093967 |