7-Methoxy-5,6:3',4'-bis(methylenedioxy)flavone
| Internal ID | 1b99544f-e2aa-43a5-b79b-d9fe9ecdaacd |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids |
| IUPAC Name | 7-(1,3-benzodioxol-5-yl)-4-methoxy-[1,3]dioxolo[4,5-f]chromen-9-one |
| SMILES (Canonical) | COC1=C2C(=C3C(=C1)OC(=CC3=O)C4=CC5=C(C=C4)OCO5)OCO2 |
| SMILES (Isomeric) | COC1=C2C(=C3C(=C1)OC(=CC3=O)C4=CC5=C(C=C4)OCO5)OCO2 |
| InChI | InChI=1S/C18H12O7/c1-20-15-6-14-16(18-17(15)23-8-24-18)10(19)5-12(25-14)9-2-3-11-13(4-9)22-7-21-11/h2-6H,7-8H2,1H3 |
| InChI Key | LLCAUEWPQRQURL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H12O7 |
| Molecular Weight | 340.30 g/mol |
| Exact Mass | 340.05830272 g/mol |
| Topological Polar Surface Area (TPSA) | 72.40 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.93 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| LMPK12111244 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9903 | 99.03% |
| Caco-2 | + | 0.8076 | 80.76% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7428 | 74.28% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9464 | 94.64% |
| OATP1B3 inhibitior | + | 0.9807 | 98.07% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | + | 0.8414 | 84.14% |
| P-glycoprotein substrate | - | 0.7835 | 78.35% |
| CYP3A4 substrate | + | 0.5251 | 52.51% |
| CYP2C9 substrate | - | 0.8423 | 84.23% |
| CYP2D6 substrate | - | 0.8020 | 80.20% |
| CYP3A4 inhibition | + | 0.9192 | 91.92% |
| CYP2C9 inhibition | + | 0.9313 | 93.13% |
| CYP2C19 inhibition | + | 0.9722 | 97.22% |
| CYP2D6 inhibition | + | 0.8105 | 81.05% |
| CYP1A2 inhibition | + | 0.7004 | 70.04% |
| CYP2C8 inhibition | - | 0.5904 | 59.04% |
| CYP inhibitory promiscuity | + | 0.9416 | 94.16% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Warning | 0.4282 | 42.82% |
| Eye corrosion | - | 0.9615 | 96.15% |
| Eye irritation | - | 0.5480 | 54.80% |
| Skin irritation | - | 0.7476 | 74.76% |
| Skin corrosion | - | 0.9599 | 95.99% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4132 | 41.32% |
| Micronuclear | + | 0.8174 | 81.74% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.7217 | 72.17% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.5361 | 53.61% |
| Acute Oral Toxicity (c) | III | 0.7791 | 77.91% |
| Estrogen receptor binding | + | 0.9252 | 92.52% |
| Androgen receptor binding | + | 0.8635 | 86.35% |
| Thyroid receptor binding | + | 0.6399 | 63.99% |
| Glucocorticoid receptor binding | + | 0.8946 | 89.46% |
| Aromatase binding | + | 0.7527 | 75.27% |
| PPAR gamma | + | 0.8559 | 85.59% |
| Honey bee toxicity | - | 0.7549 | 75.49% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.8799 | 87.99% |
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 |
|---|---|---|---|---|
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 98.79% | 96.77% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.28% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.86% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.71% | 91.11% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 95.62% | 85.30% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.38% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.65% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.61% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.43% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.89% | 95.56% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 87.32% | 80.96% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 87.30% | 82.67% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 85.34% | 95.78% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.29% | 94.80% |
| CHEMBL2717 | Q9HCR9 | Phosphodiesterase 11A | 84.65% | 85.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.71% | 90.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.08% | 97.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.82% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44258526 |
| LOTUS | LTS0012503 |
| wikiData | Q105153410 |