5,7,8-Trihydroxy-3,4'-dimethoxyflavone
| Internal ID | 6e668102-07cd-4401-9be7-24c9c576500f |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 4-O-methylated flavonoids |
| IUPAC Name | 5,7,8-trihydroxy-3-methoxy-2-(4-methoxyphenyl)chromen-4-one |
| SMILES (Canonical) | COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)OC |
| SMILES (Isomeric) | COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)OC |
| InChI | InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)15-17(23-2)14(21)12-10(18)7-11(19)13(20)16(12)24-15/h3-7,18-20H,1-2H3 |
| InChI Key | VKDBWLYSNXBRNO-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H14O7 |
| Molecular Weight | 330.29 g/mol |
| Exact Mass | 330.07395278 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.59 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| RefChem:101318 |
| 5,7,8-trihydroxy-3-methoxy-2-(4-methoxyphenyl)chromen-4-one |
| 97389-86-1 |
| LMPK12113171 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8965 | 89.65% |
| Caco-2 | + | 0.5264 | 52.64% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6457 | 64.57% |
| OATP2B1 inhibitior | - | 0.5660 | 56.60% |
| OATP1B1 inhibitior | + | 0.9324 | 93.24% |
| OATP1B3 inhibitior | + | 0.9828 | 98.28% |
| MATE1 inhibitior | + | 0.5400 | 54.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.6212 | 62.12% |
| P-glycoprotein inhibitior | - | 0.4558 | 45.58% |
| P-glycoprotein substrate | - | 0.8945 | 89.45% |
| CYP3A4 substrate | + | 0.5109 | 51.09% |
| CYP2C9 substrate | - | 0.6887 | 68.87% |
| CYP2D6 substrate | - | 0.8370 | 83.70% |
| CYP3A4 inhibition | + | 0.6914 | 69.14% |
| CYP2C9 inhibition | - | 0.8489 | 84.89% |
| CYP2C19 inhibition | - | 0.6694 | 66.94% |
| CYP2D6 inhibition | - | 0.8174 | 81.74% |
| CYP1A2 inhibition | + | 0.8416 | 84.16% |
| CYP2C8 inhibition | + | 0.6114 | 61.14% |
| CYP inhibitory promiscuity | + | 0.6916 | 69.16% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6616 | 66.16% |
| Eye corrosion | - | 0.9801 | 98.01% |
| Eye irritation | + | 0.6079 | 60.79% |
| Skin irritation | - | 0.6619 | 66.19% |
| Skin corrosion | - | 0.9271 | 92.71% |
| Ames mutagenesis | + | 0.5363 | 53.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6419 | 64.19% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.9068 | 90.68% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.7589 | 75.89% |
| Acute Oral Toxicity (c) | III | 0.5234 | 52.34% |
| Estrogen receptor binding | + | 0.8909 | 89.09% |
| Androgen receptor binding | + | 0.8770 | 87.70% |
| Thyroid receptor binding | + | 0.6556 | 65.56% |
| Glucocorticoid receptor binding | + | 0.9230 | 92.30% |
| Aromatase binding | + | 0.8583 | 85.83% |
| PPAR gamma | + | 0.8520 | 85.20% |
| Honey bee toxicity | - | 0.9422 | 94.22% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8835 | 88.35% |
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 | 99.64% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 97.74% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.90% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.58% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.61% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.28% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.09% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.89% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.38% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.36% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.69% | 94.73% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.29% | 94.42% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.18% | 95.50% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 81.84% | 96.12% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 81.21% | 81.11% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 81.14% | 87.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44259972 |
| LOTUS | LTS0202704 |
| wikiData | Q105287676 |