Liquiritigenin 7-methylether
| Internal ID | 0d8a3cf7-c96f-4388-9a29-11fd75a82f03 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids |
| IUPAC Name | (2S)-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one |
| SMILES (Canonical) | COC1=CC2=C(C=C1)C(=O)CC(O2)C3=CC=C(C=C3)O |
| SMILES (Isomeric) | COC1=CC2=C(C=C1)C(=O)C[C@H](O2)C3=CC=C(C=C3)O |
| InChI | InChI=1S/C16H14O4/c1-19-12-6-7-13-14(18)9-15(20-16(13)8-12)10-2-4-11(17)5-3-10/h2-8,15,17H,9H2,1H3/t15-/m0/s1 |
| InChI Key | OJOSVTQXBSSCMQ-HNNXBMFYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H14O4 |
| Molecular Weight | 270.28 g/mol |
| Exact Mass | 270.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 3.11 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9932 | 99.32% |
| Caco-2 | + | 0.7607 | 76.07% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8097 | 80.97% |
| OATP2B1 inhibitior | - | 0.8654 | 86.54% |
| OATP1B1 inhibitior | + | 0.8710 | 87.10% |
| OATP1B3 inhibitior | + | 0.9958 | 99.58% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5487 | 54.87% |
| P-glycoprotein inhibitior | - | 0.7697 | 76.97% |
| P-glycoprotein substrate | - | 0.8771 | 87.71% |
| CYP3A4 substrate | + | 0.5619 | 56.19% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3531 | 35.31% |
| CYP3A4 inhibition | + | 0.5839 | 58.39% |
| CYP2C9 inhibition | + | 0.8524 | 85.24% |
| CYP2C19 inhibition | + | 0.9403 | 94.03% |
| CYP2D6 inhibition | - | 0.8501 | 85.01% |
| CYP1A2 inhibition | + | 0.9348 | 93.48% |
| CYP2C8 inhibition | - | 0.6382 | 63.82% |
| CYP inhibitory promiscuity | + | 0.6005 | 60.05% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9313 | 93.13% |
| Carcinogenicity (trinary) | Non-required | 0.5170 | 51.70% |
| Eye corrosion | - | 0.9690 | 96.90% |
| Eye irritation | + | 0.7530 | 75.30% |
| Skin irritation | - | 0.6564 | 65.64% |
| Skin corrosion | - | 0.9825 | 98.25% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7695 | 76.95% |
| Micronuclear | + | 0.7959 | 79.59% |
| Hepatotoxicity | - | 0.6968 | 69.68% |
| skin sensitisation | - | 0.9567 | 95.67% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5539 | 55.39% |
| Acute Oral Toxicity (c) | III | 0.7384 | 73.84% |
| Estrogen receptor binding | + | 0.7094 | 70.94% |
| Androgen receptor binding | + | 0.7029 | 70.29% |
| Thyroid receptor binding | + | 0.6871 | 68.71% |
| Glucocorticoid receptor binding | + | 0.7591 | 75.91% |
| Aromatase binding | + | 0.6116 | 61.16% |
| PPAR gamma | + | 0.7247 | 72.47% |
| Honey bee toxicity | - | 0.8455 | 84.55% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.6904 | 69.04% |
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 | 98.48% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.75% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.40% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.56% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.33% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.75% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.03% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.04% | 99.15% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 86.50% | 92.51% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.30% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.09% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.58% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.62% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.84% | 95.89% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 83.49% | 88.48% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.27% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.56% | 98.75% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.27% | 93.31% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.71% | 90.71% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 81.70% | 98.35% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.69% | 89.00% |
| CHEMBL3231 | Q13464 | Rho-associated protein kinase 1 | 80.27% | 95.55% |
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 | 14157884 |
| NPASS | NPC176348 |
| LOTUS | LTS0119012 |
| wikiData | Q105193189 |