4,6-Dihydroxy-7-hydroxymethyl-3-methoxymethylcoumarin
| Internal ID | 0ca9f9e0-de92-4a49-aaed-2130c52f1e48 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Hydroxycoumarins > 4-hydroxycoumarins |
| IUPAC Name | 4,6-dihydroxy-7-(hydroxymethyl)-3-(methoxymethyl)chromen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H12O6/c1-17-5-8-11(15)7-3-9(14)6(4-13)2-10(7)18-12(8)16/h2-3,13-15H,4-5H2,1H3 |
| InChI Key | KYLWZDYTHCLQEZ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H12O6 |
| Molecular Weight | 252.22 g/mol |
| Exact Mass | 252.06338810 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 0.84 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8952 | 89.52% |
| Caco-2 | + | 0.4933 | 49.33% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6244 | 62.44% |
| OATP2B1 inhibitior | - | 0.7142 | 71.42% |
| OATP1B1 inhibitior | + | 0.7456 | 74.56% |
| OATP1B3 inhibitior | + | 0.9265 | 92.65% |
| MATE1 inhibitior | - | 0.5600 | 56.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7429 | 74.29% |
| P-glycoprotein inhibitior | - | 0.9133 | 91.33% |
| P-glycoprotein substrate | - | 0.8925 | 89.25% |
| CYP3A4 substrate | + | 0.5144 | 51.44% |
| CYP2C9 substrate | - | 0.5512 | 55.12% |
| CYP2D6 substrate | - | 0.8690 | 86.90% |
| CYP3A4 inhibition | - | 0.8321 | 83.21% |
| CYP2C9 inhibition | - | 0.7389 | 73.89% |
| CYP2C19 inhibition | - | 0.6317 | 63.17% |
| CYP2D6 inhibition | - | 0.8698 | 86.98% |
| CYP1A2 inhibition | - | 0.5741 | 57.41% |
| CYP2C8 inhibition | - | 0.7592 | 75.92% |
| CYP inhibitory promiscuity | - | 0.5949 | 59.49% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6787 | 67.87% |
| Eye corrosion | - | 0.9780 | 97.80% |
| Eye irritation | + | 0.7739 | 77.39% |
| Skin irritation | - | 0.8017 | 80.17% |
| Skin corrosion | - | 0.9633 | 96.33% |
| Ames mutagenesis | + | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7888 | 78.88% |
| Micronuclear | + | 0.6574 | 65.74% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8857 | 88.57% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7637 | 76.37% |
| Acute Oral Toxicity (c) | III | 0.6549 | 65.49% |
| Estrogen receptor binding | + | 0.7212 | 72.12% |
| Androgen receptor binding | + | 0.6916 | 69.16% |
| Thyroid receptor binding | - | 0.6862 | 68.62% |
| Glucocorticoid receptor binding | + | 0.8137 | 81.37% |
| Aromatase binding | + | 0.5425 | 54.25% |
| PPAR gamma | + | 0.6899 | 68.99% |
| Honey bee toxicity | - | 0.8826 | 88.26% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.8588 | 85.88% |
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 | 99.58% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.90% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.62% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.46% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.20% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.72% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.80% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.68% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.66% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.29% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.83% | 92.62% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.48% | 91.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.26% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.90% | 94.45% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.30% | 86.92% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 80.96% | 83.57% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.28% | 99.23% |
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 | 139584498 |
| LOTUS | LTS0237410 |
| wikiData | Q77370431 |