1H-Indole-1-sulfonic acid, 4-chloro-5,6-dihydroxy-
| Internal ID | dfb8014e-e2ed-49eb-be56-4963c354bea4 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Hydroxyindoles |
| IUPAC Name | 4-chloro-5,6-dihydroxyindole-1-sulfonic acid |
| SMILES (Canonical) | C1=CN(C2=CC(=C(C(=C21)Cl)O)O)S(=O)(=O)O |
| SMILES (Isomeric) | C1=CN(C2=CC(=C(C(=C21)Cl)O)O)S(=O)(=O)O |
| InChI | InChI=1S/C8H6ClNO5S/c9-7-4-1-2-10(16(13,14)15)5(4)3-6(11)8(7)12/h1-3,11-12H,(H,13,14,15) |
| InChI Key | QNYOMDNEXUQZEF-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C8H6ClNO5S |
| Molecular Weight | 263.66 g/mol |
| Exact Mass | 262.9655212 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.36 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| SCHEMBL12067602 |
| 4-chloro-5,6-dihydroxy-indole-1-sulfonic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8969 | 89.69% |
| Caco-2 | + | 0.6061 | 60.61% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.3868 | 38.68% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9335 | 93.35% |
| OATP1B3 inhibitior | + | 0.9395 | 93.95% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9551 | 95.51% |
| P-glycoprotein inhibitior | - | 0.9749 | 97.49% |
| P-glycoprotein substrate | - | 0.9529 | 95.29% |
| CYP3A4 substrate | - | 0.5548 | 55.48% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8602 | 86.02% |
| CYP3A4 inhibition | - | 0.9175 | 91.75% |
| CYP2C9 inhibition | - | 0.6730 | 67.30% |
| CYP2C19 inhibition | - | 0.5838 | 58.38% |
| CYP2D6 inhibition | - | 0.8805 | 88.05% |
| CYP1A2 inhibition | - | 0.5793 | 57.93% |
| CYP2C8 inhibition | - | 0.7302 | 73.02% |
| CYP inhibitory promiscuity | - | 0.8193 | 81.93% |
| UGT catelyzed | + | 0.6362 | 63.62% |
| Carcinogenicity (binary) | + | 0.6550 | 65.50% |
| Carcinogenicity (trinary) | Non-required | 0.5713 | 57.13% |
| Eye corrosion | - | 0.9166 | 91.66% |
| Eye irritation | + | 0.8117 | 81.17% |
| Skin irritation | - | 0.7498 | 74.98% |
| Skin corrosion | - | 0.8734 | 87.34% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.9059 | 90.59% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.7448 | 74.48% |
| skin sensitisation | - | 0.8162 | 81.62% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.5768 | 57.68% |
| Nephrotoxicity | - | 0.8017 | 80.17% |
| Acute Oral Toxicity (c) | III | 0.5385 | 53.85% |
| Estrogen receptor binding | + | 0.6039 | 60.39% |
| Androgen receptor binding | + | 0.7274 | 72.74% |
| Thyroid receptor binding | - | 0.5891 | 58.91% |
| Glucocorticoid receptor binding | + | 0.5811 | 58.11% |
| Aromatase binding | - | 0.9168 | 91.68% |
| PPAR gamma | + | 0.6198 | 61.98% |
| Honey bee toxicity | - | 0.9394 | 93.94% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6247 | 62.47% |
| Fish aquatic toxicity | + | 0.9906 | 99.06% |
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 | 94.20% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.01% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.92% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.33% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.98% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.94% | 94.45% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 85.33% | 91.76% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.97% | 91.49% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.72% | 94.42% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.21% | 93.40% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.08% | 99.15% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 81.02% | 80.71% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.38% | 92.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 2191 |
| LOTUS | LTS0270957 |
| wikiData | Q105224728 |