5,7-Dihydroxy-2-(4-hydroxyphenoxy)-6-(3-methylbut-2-enyl)chromen-4-one
| Internal ID | 7ea8f0d7-5464-4001-98be-263c59f376f3 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives |
| IUPAC Name | 5,7-dihydroxy-2-(4-hydroxyphenoxy)-6-(3-methylbut-2-enyl)chromen-4-one |
| SMILES (Canonical) | CC(=CCC1=C(C2=C(C=C1O)OC(=CC2=O)OC3=CC=C(C=C3)O)O)C |
| SMILES (Isomeric) | CC(=CCC1=C(C2=C(C=C1O)OC(=CC2=O)OC3=CC=C(C=C3)O)O)C |
| InChI | InChI=1S/C20H18O6/c1-11(2)3-8-14-15(22)9-17-19(20(14)24)16(23)10-18(26-17)25-13-6-4-12(21)5-7-13/h3-7,9-10,21-22,24H,8H2,1-2H3 |
| InChI Key | CGFVPOAVSIYUCQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H18O6 |
| Molecular Weight | 354.40 g/mol |
| Exact Mass | 354.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.21 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9813 | 98.13% |
| Caco-2 | - | 0.5162 | 51.62% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7130 | 71.30% |
| OATP2B1 inhibitior | + | 0.5673 | 56.73% |
| OATP1B1 inhibitior | + | 0.8816 | 88.16% |
| OATP1B3 inhibitior | + | 0.8637 | 86.37% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8296 | 82.96% |
| P-glycoprotein inhibitior | + | 0.6670 | 66.70% |
| P-glycoprotein substrate | - | 0.8407 | 84.07% |
| CYP3A4 substrate | + | 0.5777 | 57.77% |
| CYP2C9 substrate | - | 0.5797 | 57.97% |
| CYP2D6 substrate | - | 0.8354 | 83.54% |
| CYP3A4 inhibition | - | 0.6800 | 68.00% |
| CYP2C9 inhibition | + | 0.8339 | 83.39% |
| CYP2C19 inhibition | + | 0.8556 | 85.56% |
| CYP2D6 inhibition | - | 0.6132 | 61.32% |
| CYP1A2 inhibition | + | 0.7963 | 79.63% |
| CYP2C8 inhibition | + | 0.5550 | 55.50% |
| CYP inhibitory promiscuity | + | 0.8939 | 89.39% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6744 | 67.44% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | + | 0.7368 | 73.68% |
| Skin irritation | - | 0.7277 | 72.77% |
| Skin corrosion | - | 0.9414 | 94.14% |
| Ames mutagenesis | + | 0.5946 | 59.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5284 | 52.84% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.7288 | 72.88% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.5654 | 56.54% |
| Acute Oral Toxicity (c) | III | 0.6576 | 65.76% |
| Estrogen receptor binding | + | 0.9438 | 94.38% |
| Androgen receptor binding | + | 0.8889 | 88.89% |
| Thyroid receptor binding | + | 0.6127 | 61.27% |
| Glucocorticoid receptor binding | + | 0.8899 | 88.99% |
| Aromatase binding | + | 0.7534 | 75.34% |
| PPAR gamma | + | 0.9388 | 93.88% |
| Honey bee toxicity | - | 0.7722 | 77.22% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9964 | 99.64% |
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 | 99.46% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.42% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.17% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.94% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.28% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.80% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.60% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.46% | 94.00% |
| CHEMBL3194 | P02766 | Transthyretin | 91.25% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.01% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.91% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.88% | 90.00% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 83.70% | 83.57% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.55% | 86.92% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.37% | 91.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.11% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.07% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.70% | 96.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.29% | 90.71% |
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