7,4'-Dihydroxy-8,3'-dimethoxyflavanone
| Internal ID | f7fca4a2-bc67-42a6-849a-859bab474229 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 8-O-methylated flavonoids |
| IUPAC Name | 7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-2,3-dihydrochromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H16O6/c1-21-15-7-9(3-5-11(15)18)14-8-13(20)10-4-6-12(19)17(22-2)16(10)23-14/h3-7,14,18-19H,8H2,1-2H3 |
| InChI Key | UKCAIYJHVFWSRN-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H16O6 |
| Molecular Weight | 316.30 g/mol |
| Exact Mass | 316.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.82 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| CHEBI:73775 |
| LMPK12140097 |
| Q27144101 |
| 7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-2,3-dihydro-4H-chromen-4-one |
| 7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-2,3-dihydrochromen-4-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9744 | 97.44% |
| Caco-2 | + | 0.7501 | 75.01% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8183 | 81.83% |
| OATP2B1 inhibitior | - | 0.7261 | 72.61% |
| OATP1B1 inhibitior | + | 0.9254 | 92.54% |
| OATP1B3 inhibitior | + | 0.9668 | 96.68% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7736 | 77.36% |
| P-glycoprotein inhibitior | - | 0.7403 | 74.03% |
| P-glycoprotein substrate | - | 0.8772 | 87.72% |
| CYP3A4 substrate | + | 0.5356 | 53.56% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3531 | 35.31% |
| CYP3A4 inhibition | - | 0.5467 | 54.67% |
| CYP2C9 inhibition | + | 0.7410 | 74.10% |
| CYP2C19 inhibition | + | 0.8724 | 87.24% |
| CYP2D6 inhibition | - | 0.6703 | 67.03% |
| CYP1A2 inhibition | + | 0.8062 | 80.62% |
| CYP2C8 inhibition | - | 0.6518 | 65.18% |
| CYP inhibitory promiscuity | + | 0.6709 | 67.09% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6103 | 61.03% |
| Eye corrosion | - | 0.9826 | 98.26% |
| Eye irritation | + | 0.6471 | 64.71% |
| Skin irritation | - | 0.7095 | 70.95% |
| Skin corrosion | - | 0.9652 | 96.52% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7252 | 72.52% |
| Micronuclear | + | 0.8859 | 88.59% |
| Hepatotoxicity | - | 0.5968 | 59.68% |
| skin sensitisation | - | 0.9313 | 93.13% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6599 | 65.99% |
| Acute Oral Toxicity (c) | III | 0.5861 | 58.61% |
| Estrogen receptor binding | + | 0.8199 | 81.99% |
| Androgen receptor binding | + | 0.5546 | 55.46% |
| Thyroid receptor binding | + | 0.6590 | 65.90% |
| Glucocorticoid receptor binding | + | 0.8638 | 86.38% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.5385 | 53.85% |
| Honey bee toxicity | - | 0.8264 | 82.64% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.7990 | 79.90% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.38% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.18% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.57% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.58% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.83% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.35% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.59% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.04% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.65% | 99.15% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.53% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.26% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.31% | 91.49% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.16% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.12% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.10% | 95.89% |
| CHEMBL4247 | Q9UM73 | ALK tyrosine kinase receptor | 82.14% | 96.86% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 81.15% | 88.48% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.90% | 99.23% |
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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| There are no matching plants. |
| PubChem | 15385486 |
| LOTUS | LTS0041174 |
| wikiData | Q27144101 |