3,8-Dihydroxy-4-(4-hydroxyphenyl)-6-methylcoumarin
| Internal ID | 63822cf7-dc5a-4593-9330-a70209e71b82 |
| Taxonomy | Phenylpropanoids and polyketides > Neoflavonoids > Neoflavones |
| IUPAC Name | 3,8-dihydroxy-4-(4-hydroxyphenyl)-6-methylchromen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H12O5/c1-8-6-11-13(9-2-4-10(17)5-3-9)14(19)16(20)21-15(11)12(18)7-8/h2-7,17-19H,1H3 |
| InChI Key | MDZOYIWYLUYJEL-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C16H12O5 |
| Molecular Weight | 284.26 g/mol |
| Exact Mass | 284.06847348 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.89 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| 3,8-dihydroxy-4-(4-hydroxyphenyl)-6-methylchromen-2-one |
| RefChem:91919 |
| CHEMBL3608614 |
| CHEBI:198185 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9731 | 97.31% |
| Caco-2 | + | 0.7003 | 70.03% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8424 | 84.24% |
| OATP2B1 inhibitior | - | 0.5580 | 55.80% |
| OATP1B1 inhibitior | + | 0.8611 | 86.11% |
| OATP1B3 inhibitior | + | 0.8725 | 87.25% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.6124 | 61.24% |
| P-glycoprotein inhibitior | - | 0.8212 | 82.12% |
| P-glycoprotein substrate | - | 0.9358 | 93.58% |
| CYP3A4 substrate | + | 0.5238 | 52.38% |
| CYP2C9 substrate | - | 0.6417 | 64.17% |
| CYP2D6 substrate | - | 0.8507 | 85.07% |
| CYP3A4 inhibition | - | 0.8644 | 86.44% |
| CYP2C9 inhibition | + | 0.9093 | 90.93% |
| CYP2C19 inhibition | - | 0.7020 | 70.20% |
| CYP2D6 inhibition | - | 0.9436 | 94.36% |
| CYP1A2 inhibition | + | 0.5862 | 58.62% |
| CYP2C8 inhibition | + | 0.7482 | 74.82% |
| CYP inhibitory promiscuity | - | 0.5848 | 58.48% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5794 | 57.94% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | + | 0.7277 | 72.77% |
| Skin irritation | + | 0.5453 | 54.53% |
| Skin corrosion | - | 0.9607 | 96.07% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7691 | 76.91% |
| Micronuclear | + | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.6783 | 67.83% |
| skin sensitisation | - | 0.9212 | 92.12% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6987 | 69.87% |
| Acute Oral Toxicity (c) | III | 0.6235 | 62.35% |
| Estrogen receptor binding | + | 0.8272 | 82.72% |
| Androgen receptor binding | + | 0.8754 | 87.54% |
| Thyroid receptor binding | + | 0.5869 | 58.69% |
| Glucocorticoid receptor binding | + | 0.9247 | 92.47% |
| Aromatase binding | + | 0.7571 | 75.71% |
| PPAR gamma | + | 0.8703 | 87.03% |
| Honey bee toxicity | - | 0.9140 | 91.40% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9608 | 96.08% |
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 | 96.86% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.29% | 98.95% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 96.18% | 98.35% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.82% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.60% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.31% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.25% | 95.56% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 92.63% | 95.64% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.44% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.56% | 85.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.98% | 91.49% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 87.84% | 90.93% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.78% | 99.23% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.71% | 91.71% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.45% | 90.71% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.90% | 93.65% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.54% | 94.80% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.50% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 122187017 |
| LOTUS | LTS0006487 |
| wikiData | Q75058625 |