7,3'-Di-(gamma,gamma-dimethylallyloxy)-5-hydroxy-4'-methoxyflavone
| Internal ID | ad66eeee-1356-4747-beda-3ea362030d51 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 4-O-methylated flavonoids |
| IUPAC Name | 5-hydroxy-2-[4-methoxy-3-(3-methylbut-2-enoxy)phenyl]-7-(3-methylbut-2-enoxy)chromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H28O6/c1-16(2)8-10-30-19-13-20(27)26-21(28)15-23(32-25(26)14-19)18-6-7-22(29-5)24(12-18)31-11-9-17(3)4/h6-9,12-15,27H,10-11H2,1-5H3 |
| InChI Key | MYPMSJPGCCHFII-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C26H28O6 |
| Molecular Weight | 436.50 g/mol |
| Exact Mass | 436.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 74.20 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 5.86 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9904 | 99.04% |
| Caco-2 | + | 0.6218 | 62.18% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7962 | 79.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9434 | 94.34% |
| OATP1B3 inhibitior | + | 0.9450 | 94.50% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9743 | 97.43% |
| P-glycoprotein inhibitior | + | 0.9504 | 95.04% |
| P-glycoprotein substrate | - | 0.6852 | 68.52% |
| CYP3A4 substrate | + | 0.5734 | 57.34% |
| CYP2C9 substrate | - | 0.6279 | 62.79% |
| CYP2D6 substrate | - | 0.8428 | 84.28% |
| CYP3A4 inhibition | - | 0.7716 | 77.16% |
| CYP2C9 inhibition | + | 0.7252 | 72.52% |
| CYP2C19 inhibition | + | 0.9372 | 93.72% |
| CYP2D6 inhibition | - | 0.8230 | 82.30% |
| CYP1A2 inhibition | + | 0.7681 | 76.81% |
| CYP2C8 inhibition | + | 0.7916 | 79.16% |
| CYP inhibitory promiscuity | + | 0.8359 | 83.59% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7374 | 73.74% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.8470 | 84.70% |
| Skin irritation | - | 0.8049 | 80.49% |
| Skin corrosion | - | 0.9677 | 96.77% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8108 | 81.08% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.5467 | 54.67% |
| skin sensitisation | - | 0.7883 | 78.83% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6209 | 62.09% |
| Acute Oral Toxicity (c) | III | 0.7049 | 70.49% |
| Estrogen receptor binding | + | 0.9414 | 94.14% |
| Androgen receptor binding | + | 0.8339 | 83.39% |
| Thyroid receptor binding | + | 0.6674 | 66.74% |
| Glucocorticoid receptor binding | + | 0.8113 | 81.13% |
| Aromatase binding | + | 0.6833 | 68.33% |
| PPAR gamma | + | 0.8538 | 85.38% |
| Honey bee toxicity | - | 0.7942 | 79.42% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9818 | 98.18% |
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 |
|---|---|---|---|---|
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.86% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.35% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.19% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.66% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.58% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.24% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.04% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.93% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.48% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.37% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.05% | 95.56% |
| CHEMBL3194 | P02766 | Transthyretin | 86.92% | 90.71% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 86.36% | 95.78% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.43% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.05% | 95.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.18% | 96.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.94% | 86.92% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.57% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.22% | 95.89% |
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 | 72193079 |
| LOTUS | LTS0183177 |
| wikiData | Q77484492 |