6,8-Dihydroxyisocoumarin-3-carboxylic acid
| Internal ID | a49d4c4c-8206-466d-b72c-676af8273bb2 |
| Taxonomy | Phenylpropanoids and polyketides > Isocoumarins and derivatives |
| IUPAC Name | 6,8-dihydroxy-1-oxoisochromene-3-carboxylic acid |
| SMILES (Canonical) | C1=C2C=C(OC(=O)C2=C(C=C1O)O)C(=O)O |
| SMILES (Isomeric) | C1=C2C=C(OC(=O)C2=C(C=C1O)O)C(=O)O |
| InChI | InChI=1S/C10H6O6/c11-5-1-4-2-7(9(13)14)16-10(15)8(4)6(12)3-5/h1-3,11-12H,(H,13,14) |
| InChI Key | GWMILDFJBMOCEW-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H6O6 |
| Molecular Weight | 222.15 g/mol |
| Exact Mass | 222.01643791 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 0.90 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8354 | 83.54% |
| Caco-2 | - | 0.5686 | 56.86% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5352 | 53.52% |
| OATP2B1 inhibitior | - | 0.6950 | 69.50% |
| OATP1B1 inhibitior | + | 0.9172 | 91.72% |
| OATP1B3 inhibitior | + | 0.9281 | 92.81% |
| MATE1 inhibitior | - | 0.6200 | 62.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9296 | 92.96% |
| P-glycoprotein inhibitior | - | 0.9462 | 94.62% |
| P-glycoprotein substrate | - | 0.9649 | 96.49% |
| CYP3A4 substrate | - | 0.6469 | 64.69% |
| CYP2C9 substrate | + | 0.6262 | 62.62% |
| CYP2D6 substrate | - | 0.9034 | 90.34% |
| CYP3A4 inhibition | - | 0.6118 | 61.18% |
| CYP2C9 inhibition | - | 0.7789 | 77.89% |
| CYP2C19 inhibition | - | 0.9227 | 92.27% |
| CYP2D6 inhibition | - | 0.9470 | 94.70% |
| CYP1A2 inhibition | - | 0.7745 | 77.45% |
| CYP2C8 inhibition | - | 0.8231 | 82.31% |
| CYP inhibitory promiscuity | - | 0.8771 | 87.71% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6312 | 63.12% |
| Eye corrosion | - | 0.9838 | 98.38% |
| Eye irritation | + | 0.9815 | 98.15% |
| Skin irritation | + | 0.5130 | 51.30% |
| Skin corrosion | - | 0.9671 | 96.71% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.9166 | 91.66% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8741 | 87.41% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5255 | 52.55% |
| Estrogen receptor binding | - | 0.5190 | 51.90% |
| Androgen receptor binding | + | 0.6527 | 65.27% |
| Thyroid receptor binding | - | 0.7050 | 70.50% |
| Glucocorticoid receptor binding | + | 0.6577 | 65.77% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6973 | 69.73% |
| Honey bee toxicity | - | 0.8600 | 86.00% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8775 | 87.75% |
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 | 95.54% | 91.11% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 91.87% | 94.42% |
| CHEMBL3194 | P02766 | Transthyretin | 91.16% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.68% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.14% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.11% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.06% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.33% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.10% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.04% | 94.00% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 80.32% | 95.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.00% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 71552030 |
| LOTUS | LTS0275130 |
| wikiData | Q77279032 |