7-methoxy-8-[(E)-3-methoxy-3-methylbut-1-enyl]-2-phenylchromen-4-one
| Internal ID | 8e7d8a2e-df8a-4f02-9e1d-08a1a2ad5c27 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids |
| IUPAC Name | 7-methoxy-8-[(E)-3-methoxy-3-methylbut-1-enyl]-2-phenylchromen-4-one |
| SMILES (Canonical) | CC(C)(C=CC1=C(C=CC2=C1OC(=CC2=O)C3=CC=CC=C3)OC)OC |
| SMILES (Isomeric) | CC(C)(/C=C/C1=C(C=CC2=C1OC(=CC2=O)C3=CC=CC=C3)OC)OC |
| InChI | InChI=1S/C22H22O4/c1-22(2,25-4)13-12-17-19(24-3)11-10-16-18(23)14-20(26-21(16)17)15-8-6-5-7-9-15/h5-14H,1-4H3/b13-12+ |
| InChI Key | ZEGZKBKPOMECDI-OUKQBFOZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H22O4 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 44.80 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.91 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 7-methoxy-8-[(E)-3-methoxy-3-methylbut-1-enyl]-2-phenylchromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/7-methoxy-8-e-3-methoxy-3-methylbut-1-enyl-2-phenylchromen-4-one.jpg "2D Structure of 7-methoxy-8-[(E)-3-methoxy-3-methylbut-1-enyl]-2-phenylchromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9953 | 99.53% |
| Caco-2 | + | 0.8370 | 83.70% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7551 | 75.51% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.9254 | 92.54% |
| OATP1B3 inhibitior | + | 0.9898 | 98.98% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9710 | 97.10% |
| P-glycoprotein inhibitior | + | 0.9351 | 93.51% |
| P-glycoprotein substrate | - | 0.6397 | 63.97% |
| CYP3A4 substrate | + | 0.5874 | 58.74% |
| CYP2C9 substrate | - | 0.8313 | 83.13% |
| CYP2D6 substrate | - | 0.8028 | 80.28% |
| CYP3A4 inhibition | + | 0.8385 | 83.85% |
| CYP2C9 inhibition | + | 0.5987 | 59.87% |
| CYP2C19 inhibition | + | 0.9317 | 93.17% |
| CYP2D6 inhibition | - | 0.8797 | 87.97% |
| CYP1A2 inhibition | + | 0.8459 | 84.59% |
| CYP2C8 inhibition | + | 0.6509 | 65.09% |
| CYP inhibitory promiscuity | + | 0.8724 | 87.24% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9513 | 95.13% |
| Carcinogenicity (trinary) | Non-required | 0.4378 | 43.78% |
| Eye corrosion | - | 0.9817 | 98.17% |
| Eye irritation | - | 0.5147 | 51.47% |
| Skin irritation | - | 0.8196 | 81.96% |
| Skin corrosion | - | 0.9770 | 97.70% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8304 | 83.04% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.9005 | 90.05% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.4660 | 46.60% |
| Acute Oral Toxicity (c) | II | 0.4885 | 48.85% |
| Estrogen receptor binding | + | 0.9706 | 97.06% |
| Androgen receptor binding | + | 0.9523 | 95.23% |
| Thyroid receptor binding | + | 0.8010 | 80.10% |
| Glucocorticoid receptor binding | + | 0.9352 | 93.52% |
| Aromatase binding | + | 0.8520 | 85.20% |
| PPAR gamma | + | 0.8937 | 89.37% |
| Honey bee toxicity | - | 0.7367 | 73.67% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9839 | 98.39% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.04% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.76% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.65% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.03% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.95% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.22% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.83% | 97.14% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.60% | 92.08% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.52% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.22% | 94.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.39% | 90.20% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.20% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.40% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.63% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.96% | 99.17% |
| CHEMBL1907599 | P05556 | Integrin alpha-4/beta-1 | 81.82% | 92.86% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 80.29% | 98.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 24813966 |
| LOTUS | LTS0071972 |
| wikiData | Q105373239 |