2-Hydroxy-3-(8-hydroxy-6-methoxy-1-oxoisochromen-3-yl)propanoic acid
| Internal ID | 50c24ea0-d7e8-4d84-b736-b0b8bf4f5934 |
| Taxonomy | Phenylpropanoids and polyketides > Isocoumarins and derivatives |
| IUPAC Name | 2-hydroxy-3-(8-hydroxy-6-methoxy-1-oxoisochromen-3-yl)propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H12O7/c1-19-7-2-6-3-8(5-10(15)12(16)17)20-13(18)11(6)9(14)4-7/h2-4,10,14-15H,5H2,1H3,(H,16,17) |
| InChI Key | PWYMCMWDECVXOH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H12O7 |
| Molecular Weight | 280.23 g/mol |
| Exact Mass | 280.05830272 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 0.50 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| AKOS040737034 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8766 | 87.66% |
| Caco-2 | + | 0.5234 | 52.34% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6483 | 64.83% |
| OATP2B1 inhibitior | - | 0.7122 | 71.22% |
| OATP1B1 inhibitior | + | 0.8826 | 88.26% |
| OATP1B3 inhibitior | + | 0.9586 | 95.86% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8755 | 87.55% |
| P-glycoprotein inhibitior | - | 0.9565 | 95.65% |
| P-glycoprotein substrate | - | 0.8874 | 88.74% |
| CYP3A4 substrate | - | 0.5441 | 54.41% |
| CYP2C9 substrate | + | 0.6339 | 63.39% |
| CYP2D6 substrate | - | 0.8542 | 85.42% |
| CYP3A4 inhibition | - | 0.9397 | 93.97% |
| CYP2C9 inhibition | - | 0.9630 | 96.30% |
| CYP2C19 inhibition | - | 0.8898 | 88.98% |
| CYP2D6 inhibition | - | 0.9236 | 92.36% |
| CYP1A2 inhibition | - | 0.6979 | 69.79% |
| CYP2C8 inhibition | - | 0.7697 | 76.97% |
| CYP inhibitory promiscuity | - | 0.9617 | 96.17% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5508 | 55.08% |
| Eye corrosion | - | 0.9688 | 96.88% |
| Eye irritation | + | 0.5959 | 59.59% |
| Skin irritation | - | 0.7728 | 77.28% |
| Skin corrosion | - | 0.9499 | 94.99% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7847 | 78.47% |
| Micronuclear | + | 0.7818 | 78.18% |
| Hepatotoxicity | - | 0.5915 | 59.15% |
| skin sensitisation | - | 0.9248 | 92.48% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.7473 | 74.73% |
| Acute Oral Toxicity (c) | III | 0.7505 | 75.05% |
| Estrogen receptor binding | - | 0.5243 | 52.43% |
| Androgen receptor binding | + | 0.7727 | 77.27% |
| Thyroid receptor binding | - | 0.6075 | 60.75% |
| Glucocorticoid receptor binding | + | 0.5831 | 58.31% |
| Aromatase binding | + | 0.5186 | 51.86% |
| PPAR gamma | + | 0.7291 | 72.91% |
| Honey bee toxicity | - | 0.9177 | 91.77% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.7091 | 70.91% |
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 | 97.82% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 96.29% | 99.15% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.06% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.46% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.61% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.58% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.00% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.12% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.19% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.65% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.56% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.08% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.46% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.26% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.78% | 99.23% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.72% | 96.95% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.51% | 86.92% |
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 | 45359645 |
| LOTUS | LTS0138361 |
| wikiData | Q104195496 |