4,6-Dihydroxy-3,7-dimethylcoumarin
| Internal ID | 07768fea-5b45-49a5-be71-c82836a34367 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Hydroxycoumarins > 4-hydroxycoumarins |
| IUPAC Name | 4,6-dihydroxy-3,7-dimethylchromen-2-one |
| SMILES (Canonical) | CC1=CC2=C(C=C1O)C(=C(C(=O)O2)C)O |
| SMILES (Isomeric) | CC1=CC2=C(C=C1O)C(=C(C(=O)O2)C)O |
| InChI | InChI=1S/C11H10O4/c1-5-3-9-7(4-8(5)12)10(13)6(2)11(14)15-9/h3-4,12-13H,1-2H3 |
| InChI Key | ZJTMROMSCIWWOV-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H10O4 |
| Molecular Weight | 206.19 g/mol |
| Exact Mass | 206.05790880 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.82 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9682 | 96.82% |
| Caco-2 | + | 0.7543 | 75.43% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7633 | 76.33% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9024 | 90.24% |
| OATP1B3 inhibitior | + | 0.9612 | 96.12% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8973 | 89.73% |
| P-glycoprotein inhibitior | - | 0.9439 | 94.39% |
| P-glycoprotein substrate | - | 0.9310 | 93.10% |
| CYP3A4 substrate | - | 0.5989 | 59.89% |
| CYP2C9 substrate | + | 0.6360 | 63.60% |
| CYP2D6 substrate | - | 0.8834 | 88.34% |
| CYP3A4 inhibition | - | 0.7930 | 79.30% |
| CYP2C9 inhibition | + | 0.5225 | 52.25% |
| CYP2C19 inhibition | - | 0.8716 | 87.16% |
| CYP2D6 inhibition | - | 0.9336 | 93.36% |
| CYP1A2 inhibition | + | 0.6601 | 66.01% |
| CYP2C8 inhibition | - | 0.9208 | 92.08% |
| CYP inhibitory promiscuity | - | 0.6993 | 69.93% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9713 | 97.13% |
| Carcinogenicity (trinary) | Non-required | 0.6668 | 66.68% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | + | 0.9441 | 94.41% |
| Skin irritation | - | 0.5189 | 51.89% |
| Skin corrosion | - | 0.9761 | 97.61% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7783 | 77.83% |
| Micronuclear | + | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.9064 | 90.64% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.8147 | 81.47% |
| Acute Oral Toxicity (c) | II | 0.4801 | 48.01% |
| Estrogen receptor binding | + | 0.6641 | 66.41% |
| Androgen receptor binding | + | 0.7061 | 70.61% |
| Thyroid receptor binding | - | 0.6251 | 62.51% |
| Glucocorticoid receptor binding | + | 0.6483 | 64.83% |
| Aromatase binding | - | 0.5278 | 52.78% |
| PPAR gamma | + | 0.6093 | 60.93% |
| Honey bee toxicity | - | 0.9540 | 95.40% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9650 | 96.50% |
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 | 97.86% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.58% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.34% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.90% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.20% | 94.73% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 90.92% | 93.65% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.66% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.98% | 94.00% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 88.96% | 83.57% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.54% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.59% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.83% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.86% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 102497049 |
| LOTUS | LTS0111683 |
| wikiData | Q77501956 |