5,7,3',4',5'-Pentahydroxy-3,6-dimethoxyflavone
| Internal ID | 5b393576-737d-411e-ad89-bb2433cdfb04 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 6-O-methylated flavonoids |
| IUPAC Name | 5,7-dihydroxy-3,6-dimethoxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one |
| SMILES (Canonical) | COC1=C(C2=C(C=C1O)OC(=C(C2=O)OC)C3=CC(=C(C(=C3)O)O)O)O |
| SMILES (Isomeric) | COC1=C(C2=C(C=C1O)OC(=C(C2=O)OC)C3=CC(=C(C(=C3)O)O)O)O |
| InChI | InChI=1S/C17H14O9/c1-24-16-9(20)5-10-11(13(16)22)14(23)17(25-2)15(26-10)6-3-7(18)12(21)8(19)4-6/h3-5,18-22H,1-2H3 |
| InChI Key | ZUBFWGOFMRYWNS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H14O9 |
| Molecular Weight | 362.30 g/mol |
| Exact Mass | 362.06378202 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.01 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| LMPK12113039 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8965 | 89.65% |
| Caco-2 | + | 0.6080 | 60.80% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6457 | 64.57% |
| OATP2B1 inhibitior | + | 0.5737 | 57.37% |
| OATP1B1 inhibitior | + | 0.9243 | 92.43% |
| OATP1B3 inhibitior | + | 0.9828 | 98.28% |
| MATE1 inhibitior | + | 0.5400 | 54.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7630 | 76.30% |
| P-glycoprotein inhibitior | - | 0.6334 | 63.34% |
| P-glycoprotein substrate | - | 0.8772 | 87.72% |
| CYP3A4 substrate | - | 0.5212 | 52.12% |
| 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 | + | 0.6205 | 62.05% |
| CYP inhibitory promiscuity | + | 0.6916 | 69.16% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6616 | 66.16% |
| Eye corrosion | - | 0.9801 | 98.01% |
| Eye irritation | + | 0.6493 | 64.93% |
| Skin irritation | - | 0.6619 | 66.19% |
| Skin corrosion | - | 0.9271 | 92.71% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6354 | 63.54% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.7250 | 72.50% |
| skin sensitisation | - | 0.9068 | 90.68% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.8004 | 80.04% |
| Acute Oral Toxicity (c) | III | 0.5234 | 52.34% |
| Estrogen receptor binding | + | 0.8979 | 89.79% |
| Androgen receptor binding | + | 0.7575 | 75.75% |
| Thyroid receptor binding | + | 0.5565 | 55.65% |
| Glucocorticoid receptor binding | + | 0.7089 | 70.89% |
| Aromatase binding | + | 0.6294 | 62.94% |
| PPAR gamma | + | 0.8089 | 80.89% |
| Honey bee toxicity | - | 0.8936 | 89.36% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| 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 | 99.33% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.61% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.88% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.27% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.96% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.73% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.67% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.30% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.37% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.96% | 95.56% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.15% | 94.42% |
| CHEMBL3194 | P02766 | Transthyretin | 83.63% | 90.71% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 83.44% | 95.64% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.99% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44259884 |
| NPASS | NPC166778 |
| LOTUS | LTS0146378 |
| wikiData | Q105383457 |