5,6-Dimethoxy-2-(2-methoxyphenyl)-4H-1-benzopyran-4-one
| Internal ID | e4f9628c-d034-4615-b45e-ab58b39b5ba5 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 6-O-methylated flavonoids |
| IUPAC Name | 5,6-dimethoxy-2-(2-methoxyphenyl)chromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H16O5/c1-20-13-7-5-4-6-11(13)16-10-12(19)17-14(23-16)8-9-15(21-2)18(17)22-3/h4-10H,1-3H3 |
| InChI Key | IQWXFMQSQNSHKI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H16O5 |
| Molecular Weight | 312.30 g/mol |
| Exact Mass | 312.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 54.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.49 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| 16266-97-0 |
| 5,6-Dimethoxy-2-(2-methoxyphenyl)-4H-1-benzopyran-4-one |
| NC3M2X9J4J |
| DTXSID901206298 |
| RefChem:1072205 |
| DTXCID101637708 |
| 2',5,6-trimethoxyflavone |
| 5,6-DIMETHOXY-2-(2-METHOXYPHENYL)CHROMEN-4-ONE |
| 5,6-dimethoxy-2-(2-methoxyphenyl)-4H-chromen-4-one |
| 2',5,6-Trimethoxyflavon |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9901 | 99.01% |
| Caco-2 | + | 0.9064 | 90.64% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7006 | 70.06% |
| OATP2B1 inhibitior | - | 0.8652 | 86.52% |
| OATP1B1 inhibitior | + | 0.9398 | 93.98% |
| OATP1B3 inhibitior | + | 0.9919 | 99.19% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.6686 | 66.86% |
| P-glycoprotein inhibitior | + | 0.9450 | 94.50% |
| P-glycoprotein substrate | - | 0.6611 | 66.11% |
| CYP3A4 substrate | + | 0.5181 | 51.81% |
| 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 | + | 0.4897 | 48.97% |
| 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 | + | 0.6618 | 66.18% |
| Skin irritation | - | 0.7565 | 75.65% |
| Skin corrosion | - | 0.9845 | 98.45% |
| Ames mutagenesis | - | 0.5764 | 57.64% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7075 | 70.75% |
| 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 | + | 0.5419 | 54.19% |
| Acute Oral Toxicity (c) | II | 0.6245 | 62.45% |
| Estrogen receptor binding | + | 0.9334 | 93.34% |
| Androgen receptor binding | + | 0.9012 | 90.12% |
| Thyroid receptor binding | + | 0.6962 | 69.62% |
| Glucocorticoid receptor binding | + | 0.8493 | 84.93% |
| Aromatase binding | + | 0.8319 | 83.19% |
| PPAR gamma | + | 0.6509 | 65.09% |
| Honey bee toxicity | - | 0.7851 | 78.51% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 94.36% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.47% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.09% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.40% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.64% | 98.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.20% | 91.11% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 88.52% | 90.20% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.08% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.41% | 96.00% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 83.85% | 94.03% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.83% | 96.67% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.99% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.63% | 99.23% |
| CHEMBL262 | P49841 | Glycogen synthase kinase-3 beta | 80.45% | 95.72% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| PubChem | 14484690 |
| NPASS | NPC123353 |
| LOTUS | LTS0191183 |
| wikiData | Q105118672 |