6,7,8-Trimethoxy-3-(3,4,5-trimethoxyphenyl)chromen-4-one
| Internal ID | 5d3de499-10bf-4ad1-9219-0955676ee4db |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 7-O-methylated isoflavonoids > 7-O-methylisoflavones |
| IUPAC Name | 6,7,8-trimethoxy-3-(3,4,5-trimethoxyphenyl)chromen-4-one |
| SMILES (Canonical) | COC1=CC(=CC(=C1OC)OC)C2=COC3=C(C(=C(C=C3C2=O)OC)OC)OC |
| SMILES (Isomeric) | COC1=CC(=CC(=C1OC)OC)C2=COC3=C(C(=C(C=C3C2=O)OC)OC)OC |
| InChI | InChI=1S/C21H22O8/c1-23-14-7-11(8-15(24-2)19(14)26-4)13-10-29-18-12(17(13)22)9-16(25-3)20(27-5)21(18)28-6/h7-10H,1-6H3 |
| InChI Key | OOEIHSIXXSHLPL-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H22O8 |
| Molecular Weight | 402.40 g/mol |
| Exact Mass | 402.13146766 g/mol |
| Topological Polar Surface Area (TPSA) | 81.70 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.51 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9901 | 99.01% |
| Caco-2 | + | 0.8166 | 81.66% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.7006 | 70.06% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9549 | 95.49% |
| OATP1B3 inhibitior | + | 0.9919 | 99.19% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.6279 | 62.79% |
| P-glycoprotein inhibitior | + | 0.8565 | 85.65% |
| P-glycoprotein substrate | - | 0.9336 | 93.36% |
| CYP3A4 substrate | + | 0.5076 | 50.76% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7654 | 76.54% |
| CYP3A4 inhibition | + | 0.6138 | 61.38% |
| CYP2C9 inhibition | - | 0.7985 | 79.85% |
| CYP2C19 inhibition | + | 0.7445 | 74.45% |
| CYP2D6 inhibition | - | 0.9546 | 95.46% |
| CYP1A2 inhibition | + | 0.9694 | 96.94% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | + | 0.8123 | 81.23% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5636 | 56.36% |
| Eye corrosion | - | 0.9682 | 96.82% |
| Eye irritation | - | 0.5712 | 57.12% |
| Skin irritation | - | 0.7565 | 75.65% |
| Skin corrosion | - | 0.9845 | 98.45% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3816 | 38.16% |
| Micronuclear | + | 0.7759 | 77.59% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.9439 | 94.39% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.4783 | 47.83% |
| Acute Oral Toxicity (c) | II | 0.6245 | 62.45% |
| Estrogen receptor binding | + | 0.8467 | 84.67% |
| Androgen receptor binding | + | 0.6635 | 66.35% |
| Thyroid receptor binding | + | 0.6876 | 68.76% |
| Glucocorticoid receptor binding | + | 0.6879 | 68.79% |
| Aromatase binding | + | 0.5427 | 54.27% |
| PPAR gamma | + | 0.6027 | 60.27% |
| Honey bee toxicity | - | 0.8030 | 80.30% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9192 | 91.92% |
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 |
|---|---|---|---|---|
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 98.36% | 92.98% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.14% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.98% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.98% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.33% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.85% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.67% | 86.33% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.60% | 93.31% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.11% | 96.00% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 84.09% | 92.38% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 83.09% | 94.03% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.92% | 99.17% |
| CHEMBL2717 | Q9HCR9 | Phosphodiesterase 11A | 80.85% | 85.00% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 80.28% | 95.12% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 15289430 |
| LOTUS | LTS0255320 |
| wikiData | Q105195327 |