4,6-Dihydroxy-7-hydroxymethyl-3-methylcoumarin
| Internal ID | 809ad65c-09d6-40b3-8f1e-d28225bed117 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Hydroxycoumarins > 4-hydroxycoumarins |
| IUPAC Name | 4,6-dihydroxy-7-(hydroxymethyl)-3-methylchromen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H10O5/c1-5-10(14)7-3-8(13)6(4-12)2-9(7)16-11(5)15/h2-3,12-14H,4H2,1H3 |
| InChI Key | SAQUQCWDGVVTPB-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C11H10O5 |
| Molecular Weight | 222.19 g/mol |
| Exact Mass | 222.05282342 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.00 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9235 | 92.35% |
| Caco-2 | - | 0.5630 | 56.30% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7091 | 70.91% |
| OATP2B1 inhibitior | - | 0.7128 | 71.28% |
| OATP1B1 inhibitior | + | 0.8443 | 84.43% |
| OATP1B3 inhibitior | + | 0.8334 | 83.34% |
| MATE1 inhibitior | - | 0.5600 | 56.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8849 | 88.49% |
| P-glycoprotein inhibitior | - | 0.9607 | 96.07% |
| P-glycoprotein substrate | - | 0.8962 | 89.62% |
| CYP3A4 substrate | - | 0.5615 | 56.15% |
| CYP2C9 substrate | + | 0.6440 | 64.40% |
| CYP2D6 substrate | - | 0.8792 | 87.92% |
| CYP3A4 inhibition | - | 0.8102 | 81.02% |
| CYP2C9 inhibition | - | 0.8054 | 80.54% |
| CYP2C19 inhibition | - | 0.7628 | 76.28% |
| CYP2D6 inhibition | - | 0.9638 | 96.38% |
| CYP1A2 inhibition | - | 0.6146 | 61.46% |
| CYP2C8 inhibition | - | 0.9213 | 92.13% |
| CYP inhibitory promiscuity | - | 0.5946 | 59.46% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7613 | 76.13% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | + | 0.8905 | 89.05% |
| Skin irritation | - | 0.6944 | 69.44% |
| Skin corrosion | - | 0.9617 | 96.17% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8164 | 81.64% |
| Micronuclear | + | 0.6874 | 68.74% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8723 | 87.23% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.8601 | 86.01% |
| Acute Oral Toxicity (c) | III | 0.5616 | 56.16% |
| Estrogen receptor binding | + | 0.5976 | 59.76% |
| Androgen receptor binding | + | 0.6857 | 68.57% |
| Thyroid receptor binding | - | 0.6391 | 63.91% |
| Glucocorticoid receptor binding | + | 0.7887 | 78.87% |
| Aromatase binding | - | 0.5755 | 57.55% |
| PPAR gamma | + | 0.6389 | 63.89% |
| Honey bee toxicity | - | 0.9577 | 95.77% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.8962 | 89.62% |
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 | 99.17% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.74% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.46% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.28% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.27% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.82% | 94.00% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 90.30% | 83.57% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.32% | 99.15% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.60% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.47% | 99.23% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.68% | 93.65% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.56% | 93.99% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.11% | 91.49% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.53% | 97.36% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 102497048 |
| LOTUS | LTS0207045 |
| wikiData | Q77570195 |