3-(3-Hydroxy-2-methoxyphenyl)-5,6,7-trimethoxychromen-4-one
| Internal ID | af569fef-8825-42ad-842a-1eeaf27b3e33 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 7-O-methylated isoflavonoids > 7-O-methylisoflavones |
| IUPAC Name | 3-(3-hydroxy-2-methoxyphenyl)-5,6,7-trimethoxychromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H18O7/c1-22-14-8-13-15(19(25-4)18(14)24-3)16(21)11(9-26-13)10-6-5-7-12(20)17(10)23-2/h5-9,20H,1-4H3 |
| InChI Key | DBIFXIGLMYCYLV-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H18O7 |
| Molecular Weight | 358.30 g/mol |
| Exact Mass | 358.10525291 g/mol |
| Topological Polar Surface Area (TPSA) | 83.50 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.20 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9823 | 98.23% |
| Caco-2 | + | 0.8814 | 88.14% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7745 | 77.45% |
| OATP2B1 inhibitior | - | 0.8648 | 86.48% |
| OATP1B1 inhibitior | + | 0.9479 | 94.79% |
| OATP1B3 inhibitior | + | 0.9817 | 98.17% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.5755 | 57.55% |
| P-glycoprotein inhibitior | + | 0.8327 | 83.27% |
| P-glycoprotein substrate | - | 0.7616 | 76.16% |
| CYP3A4 substrate | + | 0.5525 | 55.25% |
| CYP2C9 substrate | - | 0.8382 | 83.82% |
| CYP2D6 substrate | - | 0.7720 | 77.20% |
| CYP3A4 inhibition | - | 0.5748 | 57.48% |
| CYP2C9 inhibition | - | 0.8861 | 88.61% |
| CYP2C19 inhibition | + | 0.5778 | 57.78% |
| CYP2D6 inhibition | - | 0.9231 | 92.31% |
| CYP1A2 inhibition | + | 0.8530 | 85.30% |
| CYP2C8 inhibition | + | 0.5289 | 52.89% |
| CYP inhibitory promiscuity | + | 0.6103 | 61.03% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5716 | 57.16% |
| Eye corrosion | - | 0.9793 | 97.93% |
| Eye irritation | + | 0.6101 | 61.01% |
| Skin irritation | - | 0.7150 | 71.50% |
| Skin corrosion | - | 0.9836 | 98.36% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7073 | 70.73% |
| Micronuclear | + | 0.8359 | 83.59% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.9504 | 95.04% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.5107 | 51.07% |
| Acute Oral Toxicity (c) | II | 0.4982 | 49.82% |
| Estrogen receptor binding | + | 0.9295 | 92.95% |
| Androgen receptor binding | + | 0.6839 | 68.39% |
| Thyroid receptor binding | + | 0.7648 | 76.48% |
| Glucocorticoid receptor binding | + | 0.7883 | 78.83% |
| Aromatase binding | + | 0.7561 | 75.61% |
| PPAR gamma | + | 0.7731 | 77.31% |
| Honey bee toxicity | - | 0.8913 | 89.13% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8902 | 89.02% |
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 | 97.42% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.02% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.80% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.66% | 94.00% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 92.61% | 92.98% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.41% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.99% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.42% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.17% | 94.75% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 85.53% | 94.03% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.44% | 99.17% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 84.48% | 80.78% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.23% | 99.23% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.96% | 90.20% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.87% | 99.15% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.85% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.57% | 96.09% |
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 | 14825818 |
| LOTUS | LTS0147296 |
| wikiData | Q104974412 |