6-Methoxy-8-hydroxyisocoumarin-3-carboxylic acid
| Internal ID | 6f7e4ff1-ad14-482b-ac48-840e43cf640a |
| Taxonomy | Phenylpropanoids and polyketides > Isocoumarins and derivatives |
| IUPAC Name | 8-hydroxy-6-methoxy-1-oxoisochromene-3-carboxylic acid |
| SMILES (Canonical) | COC1=CC(=C2C(=C1)C=C(OC2=O)C(=O)O)O |
| SMILES (Isomeric) | COC1=CC(=C2C(=C1)C=C(OC2=O)C(=O)O)O |
| InChI | InChI=1S/C11H8O6/c1-16-6-2-5-3-8(10(13)14)17-11(15)9(5)7(12)4-6/h2-4,12H,1H3,(H,13,14) |
| InChI Key | LMYWVTVHSMUDIN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H8O6 |
| Molecular Weight | 236.18 g/mol |
| Exact Mass | 236.03208797 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.21 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 0S7808UTFH |
| UNII-0S7808UTFH |
| 39051-96-2 |
| 1H-2-Benzopyran-3-carboxylic acid, 8-hydroxy-6-methoxy-1-oxo- |
| 8-hydroxy-6-methoxy-1-oxo-1h-2-benzopyran-3-carboxylic acid |
| SCHEMBL6945650 |
| 6-methoxy-8-hydroxyisocoumarin- 3-carboxylic acid |
| Q27237177 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9330 | 93.30% |
| Caco-2 | - | 0.5660 | 56.60% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7093 | 70.93% |
| OATP2B1 inhibitior | - | 0.7171 | 71.71% |
| OATP1B1 inhibitior | + | 0.9088 | 90.88% |
| OATP1B3 inhibitior | + | 0.9773 | 97.73% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8993 | 89.93% |
| P-glycoprotein inhibitior | - | 0.8959 | 89.59% |
| P-glycoprotein substrate | - | 0.9524 | 95.24% |
| CYP3A4 substrate | - | 0.5905 | 59.05% |
| CYP2C9 substrate | - | 0.5681 | 56.81% |
| CYP2D6 substrate | - | 0.8904 | 89.04% |
| CYP3A4 inhibition | - | 0.8857 | 88.57% |
| CYP2C9 inhibition | - | 0.7670 | 76.70% |
| CYP2C19 inhibition | - | 0.8654 | 86.54% |
| CYP2D6 inhibition | - | 0.9050 | 90.50% |
| CYP1A2 inhibition | + | 0.6586 | 65.86% |
| CYP2C8 inhibition | - | 0.7942 | 79.42% |
| CYP inhibitory promiscuity | - | 0.8362 | 83.62% |
| UGT catelyzed | + | 0.6362 | 63.62% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4910 | 49.10% |
| Eye corrosion | - | 0.9446 | 94.46% |
| Eye irritation | + | 0.8902 | 89.02% |
| Skin irritation | - | 0.6905 | 69.05% |
| Skin corrosion | - | 0.9659 | 96.59% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8929 | 89.29% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.9557 | 95.57% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.5207 | 52.07% |
| Acute Oral Toxicity (c) | III | 0.8671 | 86.71% |
| Estrogen receptor binding | + | 0.6261 | 62.61% |
| Androgen receptor binding | + | 0.6503 | 65.03% |
| Thyroid receptor binding | - | 0.6819 | 68.19% |
| Glucocorticoid receptor binding | + | 0.6211 | 62.11% |
| Aromatase binding | + | 0.6512 | 65.12% |
| PPAR gamma | + | 0.6913 | 69.13% |
| Honey bee toxicity | - | 0.8666 | 86.66% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.8407 | 84.07% |
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 | 96.62% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.21% | 99.15% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 92.18% | 94.42% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.49% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.33% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.28% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.05% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.04% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.84% | 85.14% |
| CHEMBL3194 | P02766 | Transthyretin | 86.68% | 90.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.85% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.59% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.54% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.39% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 15434373 |
| LOTUS | LTS0209597 |
| wikiData | Q27237177 |