5,8-Dihydroxy-7-methoxyflavanone 8-O-acetate
| Internal ID | 32c6ec60-b31b-49e3-8178-f83fe2dd51a0 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids |
| IUPAC Name | (5-hydroxy-7-methoxy-4-oxo-2-phenyl-2,3-dihydrochromen-8-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H16O6/c1-10(19)23-17-15(22-2)9-13(21)16-12(20)8-14(24-18(16)17)11-6-4-3-5-7-11/h3-7,9,14,21H,8H2,1-2H3 |
| InChI Key | LXSSYOWDEYWICX-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H16O6 |
| Molecular Weight | 328.30 g/mol |
| Exact Mass | 328.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.03 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| RefChem:101444 |
| (5-hydroxy-7-methoxy-4-oxo-2-phenyl-2,3-dihydrochromen-8-yl) acetate |
| (2R)-5-Hydroxy-7-methoxy-4-oxo-2-phenyl-3,4-dihydro-2H-1-benzopyran-8-yl acetic acid |
| LMPK12140658 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9170 | 91.70% |
| Caco-2 | + | 0.6743 | 67.43% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7679 | 76.79% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9196 | 91.96% |
| OATP1B3 inhibitior | + | 0.9754 | 97.54% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.5749 | 57.49% |
| P-glycoprotein inhibitior | - | 0.4730 | 47.30% |
| P-glycoprotein substrate | - | 0.9042 | 90.42% |
| CYP3A4 substrate | + | 0.5391 | 53.91% |
| CYP2C9 substrate | - | 0.5775 | 57.75% |
| CYP2D6 substrate | - | 0.8384 | 83.84% |
| CYP3A4 inhibition | - | 0.7694 | 76.94% |
| CYP2C9 inhibition | + | 0.6518 | 65.18% |
| CYP2C19 inhibition | - | 0.7885 | 78.85% |
| CYP2D6 inhibition | - | 0.8489 | 84.89% |
| CYP1A2 inhibition | - | 0.5344 | 53.44% |
| CYP2C8 inhibition | + | 0.5458 | 54.58% |
| CYP inhibitory promiscuity | - | 0.7223 | 72.23% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5822 | 58.22% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.5514 | 55.14% |
| Skin irritation | - | 0.7526 | 75.26% |
| Skin corrosion | - | 0.9636 | 96.36% |
| Ames mutagenesis | - | 0.6354 | 63.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.8259 | 82.59% |
| Hepatotoxicity | - | 0.5843 | 58.43% |
| skin sensitisation | - | 0.9478 | 94.78% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.5792 | 57.92% |
| Acute Oral Toxicity (c) | II | 0.3683 | 36.83% |
| Estrogen receptor binding | + | 0.5740 | 57.40% |
| Androgen receptor binding | + | 0.5517 | 55.17% |
| Thyroid receptor binding | - | 0.6470 | 64.70% |
| Glucocorticoid receptor binding | + | 0.5491 | 54.91% |
| Aromatase binding | - | 0.7083 | 70.83% |
| PPAR gamma | + | 0.5415 | 54.15% |
| Honey bee toxicity | - | 0.7679 | 76.79% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5649 | 56.49% |
| Fish aquatic toxicity | + | 0.9125 | 91.25% |
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 | 98.74% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.91% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.57% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.31% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.57% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.46% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.63% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.08% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.79% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.80% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.71% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.30% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.01% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 13888644 |
| LOTUS | LTS0146441 |
| wikiData | Q105159059 |