5-Hydroxy-3,6,7,8,3',4',5'-heptamethoxyflavone
| Internal ID | 083d66db-f84b-4504-967b-48701a93a8b0 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 8-O-methylated flavonoids |
| IUPAC Name | 5-hydroxy-3,6,7,8-tetramethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one |
| SMILES (Canonical) | COC1=CC(=CC(=C1OC)OC)C2=C(C(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O)OC |
| SMILES (Isomeric) | COC1=CC(=CC(=C1OC)OC)C2=C(C(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O)OC |
| InChI | InChI=1S/C22H24O10/c1-25-11-8-10(9-12(26-2)17(11)27-3)16-19(28-4)14(23)13-15(24)20(29-5)22(31-7)21(30-6)18(13)32-16/h8-9,24H,1-7H3 |
| InChI Key | QANVEMJNIGBOOO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H24O10 |
| Molecular Weight | 448.40 g/mol |
| Exact Mass | 448.13694696 g/mol |
| Topological Polar Surface Area (TPSA) | 111.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.23 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| LMPK12113369 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9823 | 98.23% |
| Caco-2 | + | 0.7134 | 71.34% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7745 | 77.45% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9289 | 92.89% |
| OATP1B3 inhibitior | + | 0.9817 | 98.17% |
| MATE1 inhibitior | + | 0.5400 | 54.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.5510 | 55.10% |
| P-glycoprotein inhibitior | + | 0.8185 | 81.85% |
| P-glycoprotein substrate | - | 0.8472 | 84.72% |
| CYP3A4 substrate | - | 0.5130 | 51.30% |
| CYP2C9 substrate | - | 0.6401 | 64.01% |
| CYP2D6 substrate | - | 0.8296 | 82.96% |
| CYP3A4 inhibition | - | 0.5748 | 57.48% |
| CYP2C9 inhibition | - | 0.8861 | 88.61% |
| CYP2C19 inhibition | + | 0.5778 | 57.78% |
| CYP2D6 inhibition | - | 0.9231 | 92.31% |
| CYP1A2 inhibition | + | 0.8530 | 85.30% |
| CYP2C8 inhibition | + | 0.6465 | 64.65% |
| CYP inhibitory promiscuity | + | 0.6103 | 61.03% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5716 | 57.16% |
| Eye corrosion | - | 0.9793 | 97.93% |
| Eye irritation | - | 0.5797 | 57.97% |
| Skin irritation | - | 0.7150 | 71.50% |
| Skin corrosion | - | 0.9836 | 98.36% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4489 | 44.89% |
| Micronuclear | + | 0.8359 | 83.59% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.9504 | 95.04% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.4879 | 48.79% |
| Acute Oral Toxicity (c) | II | 0.4982 | 49.82% |
| Estrogen receptor binding | + | 0.8701 | 87.01% |
| Androgen receptor binding | + | 0.5745 | 57.45% |
| Thyroid receptor binding | + | 0.6955 | 69.55% |
| Glucocorticoid receptor binding | + | 0.7468 | 74.68% |
| Aromatase binding | + | 0.7233 | 72.33% |
| PPAR gamma | + | 0.7609 | 76.09% |
| Honey bee toxicity | - | 0.8429 | 84.29% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6149 | 61.49% |
| Fish aquatic toxicity | + | 0.8902 | 89.02% |
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 | 97.46% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.77% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.36% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.40% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.60% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.17% | 95.56% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 86.48% | 98.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.79% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.94% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.51% | 94.73% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.05% | 94.42% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 80.39% | 98.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44260077 |
| NPASS | NPC85561 |
| LOTUS | LTS0253823 |
| wikiData | Q105217534 |