3-(4-Hydroxy-2-methoxyphenyl)-4,7-dimethoxychromen-2-one
| Internal ID | fcae553b-232c-4dd7-87e1-81e75d626607 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflav-3-enes > Isoflav-3-enones |
| IUPAC Name | 3-(4-hydroxy-2-methoxyphenyl)-4,7-dimethoxychromen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H16O6/c1-21-11-5-7-13-15(9-11)24-18(20)16(17(13)23-3)12-6-4-10(19)8-14(12)22-2/h4-9,19H,1-3H3 |
| InChI Key | GXRLZFYDMCADNE-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) | 74.20 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.19 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9806 | 98.06% |
| Caco-2 | + | 0.9082 | 90.82% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7620 | 76.20% |
| OATP2B1 inhibitior | - | 0.5863 | 58.63% |
| OATP1B1 inhibitior | + | 0.9050 | 90.50% |
| OATP1B3 inhibitior | + | 0.9631 | 96.31% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.5416 | 54.16% |
| P-glycoprotein inhibitior | + | 0.7711 | 77.11% |
| P-glycoprotein substrate | - | 0.6977 | 69.77% |
| CYP3A4 substrate | + | 0.5651 | 56.51% |
| CYP2C9 substrate | - | 0.8088 | 80.88% |
| CYP2D6 substrate | - | 0.8314 | 83.14% |
| CYP3A4 inhibition | - | 0.8424 | 84.24% |
| CYP2C9 inhibition | - | 0.8095 | 80.95% |
| CYP2C19 inhibition | - | 0.7991 | 79.91% |
| CYP2D6 inhibition | - | 0.9435 | 94.35% |
| CYP1A2 inhibition | + | 0.6538 | 65.38% |
| CYP2C8 inhibition | + | 0.6312 | 63.12% |
| CYP inhibitory promiscuity | - | 0.5233 | 52.33% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9513 | 95.13% |
| Carcinogenicity (trinary) | Non-required | 0.5326 | 53.26% |
| Eye corrosion | - | 0.9821 | 98.21% |
| Eye irritation | + | 0.6478 | 64.78% |
| Skin irritation | - | 0.7442 | 74.42% |
| Skin corrosion | - | 0.9883 | 98.83% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5427 | 54.27% |
| Micronuclear | + | 0.8359 | 83.59% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.9742 | 97.42% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6395 | 63.95% |
| Acute Oral Toxicity (c) | II | 0.6067 | 60.67% |
| Estrogen receptor binding | + | 0.9116 | 91.16% |
| Androgen receptor binding | + | 0.9337 | 93.37% |
| Thyroid receptor binding | + | 0.6482 | 64.82% |
| Glucocorticoid receptor binding | + | 0.8786 | 87.86% |
| Aromatase binding | + | 0.6792 | 67.92% |
| PPAR gamma | + | 0.8085 | 80.85% |
| Honey bee toxicity | - | 0.8832 | 88.32% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5949 | 59.49% |
| Fish aquatic toxicity | + | 0.9537 | 95.37% |
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 | 99.21% | 91.11% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 96.80% | 98.35% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.82% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.25% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.72% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.67% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.14% | 99.15% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.54% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.18% | 89.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 91.14% | 93.31% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.38% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.86% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.08% | 86.33% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.18% | 96.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.79% | 99.23% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.86% | 96.67% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 83.61% | 93.24% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 81.31% | 83.57% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 5319353 |
| LOTUS | LTS0137795 |
| wikiData | Q105023312 |