5-Hydroxy-6-sulfooxy-indole-1-sulfonic acid
| Internal ID | bdaf71ba-c17f-4802-beeb-bb868c22f64f |
| Taxonomy | Organic acids and derivatives > Organic sulfuric acids and derivatives > Arylsulfates |
| IUPAC Name | 5-hydroxy-6-sulfooxyindole-1-sulfonic acid |
| SMILES (Canonical) | C1=CN(C2=CC(=C(C=C21)O)OS(=O)(=O)O)S(=O)(=O)O |
| SMILES (Isomeric) | C1=CN(C2=CC(=C(C=C21)O)OS(=O)(=O)O)S(=O)(=O)O |
| InChI | InChI=1S/C8H7NO8S2/c10-7-3-5-1-2-9(18(11,12)13)6(5)4-8(7)17-19(14,15)16/h1-4,10H,(H,11,12,13)(H,14,15,16) |
| InChI Key | ZMFZHVRPJLETKJ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C8H7NO8S2 |
| Molecular Weight | 309.30 g/mol |
| Exact Mass | 308.96130853 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | 0.18 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8530 | 85.30% |
| Caco-2 | - | 0.6235 | 62.35% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.3523 | 35.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9520 | 95.20% |
| OATP1B3 inhibitior | + | 0.9397 | 93.97% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9538 | 95.38% |
| P-glycoprotein inhibitior | - | 0.9222 | 92.22% |
| P-glycoprotein substrate | - | 0.9416 | 94.16% |
| CYP3A4 substrate | - | 0.5927 | 59.27% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8126 | 81.26% |
| CYP3A4 inhibition | - | 0.9559 | 95.59% |
| CYP2C9 inhibition | - | 0.6713 | 67.13% |
| CYP2C19 inhibition | - | 0.6269 | 62.69% |
| CYP2D6 inhibition | - | 0.9071 | 90.71% |
| CYP1A2 inhibition | - | 0.5952 | 59.52% |
| CYP2C8 inhibition | - | 0.6821 | 68.21% |
| CYP inhibitory promiscuity | - | 0.8337 | 83.37% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | + | 0.6481 | 64.81% |
| Carcinogenicity (trinary) | Non-required | 0.6058 | 60.58% |
| Eye corrosion | - | 0.9182 | 91.82% |
| Eye irritation | + | 0.6766 | 67.66% |
| Skin irritation | - | 0.7574 | 75.74% |
| Skin corrosion | - | 0.8521 | 85.21% |
| Ames mutagenesis | + | 0.5182 | 51.82% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8784 | 87.84% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5357 | 53.57% |
| skin sensitisation | - | 0.8403 | 84.03% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.5052 | 50.52% |
| Nephrotoxicity | + | 0.4708 | 47.08% |
| Acute Oral Toxicity (c) | III | 0.5472 | 54.72% |
| Estrogen receptor binding | - | 0.7077 | 70.77% |
| Androgen receptor binding | - | 0.5529 | 55.29% |
| Thyroid receptor binding | - | 0.8041 | 80.41% |
| Glucocorticoid receptor binding | - | 0.8343 | 83.43% |
| Aromatase binding | - | 0.7855 | 78.55% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.9036 | 90.36% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5295 | 52.95% |
| Fish aquatic toxicity | + | 0.9755 | 97.55% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.20% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.50% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.81% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.54% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.42% | 99.15% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.53% | 93.03% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.01% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.94% | 86.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.41% | 97.21% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.90% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 508032 |
| LOTUS | LTS0135838 |
| wikiData | Q105379447 |