3-(3,4-Dimethoxyphenyl)-7-hydroxy-6-methoxy-8-(3-methylbut-2-enyl)chromen-4-one
| Internal ID | 6677a8eb-5289-4982-9a34-4809102d8191 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 4-O-methylated isoflavonoids > 4-O-methylisoflavones |
| IUPAC Name | 3-(3,4-dimethoxyphenyl)-7-hydroxy-6-methoxy-8-(3-methylbut-2-enyl)chromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H24O6/c1-13(2)6-8-15-22(25)20(28-5)11-16-21(24)17(12-29-23(15)16)14-7-9-18(26-3)19(10-14)27-4/h6-7,9-12,25H,8H2,1-5H3 |
| InChI Key | GDLITRARWXLOEC-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H24O6 |
| Molecular Weight | 396.40 g/mol |
| Exact Mass | 396.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 74.20 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.70 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9948 | 99.48% |
| Caco-2 | + | 0.6854 | 68.54% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7249 | 72.49% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8992 | 89.92% |
| OATP1B3 inhibitior | + | 0.9210 | 92.10% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7880 | 78.80% |
| P-glycoprotein inhibitior | + | 0.9013 | 90.13% |
| P-glycoprotein substrate | - | 0.6969 | 69.69% |
| CYP3A4 substrate | + | 0.5950 | 59.50% |
| CYP2C9 substrate | - | 0.8217 | 82.17% |
| CYP2D6 substrate | - | 0.7552 | 75.52% |
| CYP3A4 inhibition | - | 0.7572 | 75.72% |
| CYP2C9 inhibition | + | 0.7765 | 77.65% |
| CYP2C19 inhibition | + | 0.9440 | 94.40% |
| CYP2D6 inhibition | - | 0.7328 | 73.28% |
| CYP1A2 inhibition | + | 0.6846 | 68.46% |
| CYP2C8 inhibition | + | 0.7141 | 71.41% |
| CYP inhibitory promiscuity | + | 0.8658 | 86.58% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6923 | 69.23% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.5853 | 58.53% |
| Skin irritation | - | 0.7651 | 76.51% |
| Skin corrosion | - | 0.9639 | 96.39% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6050 | 60.50% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | + | 0.6052 | 60.52% |
| skin sensitisation | - | 0.8334 | 83.34% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7528 | 75.28% |
| Acute Oral Toxicity (c) | III | 0.6803 | 68.03% |
| Estrogen receptor binding | + | 0.9565 | 95.65% |
| Androgen receptor binding | + | 0.7935 | 79.35% |
| Thyroid receptor binding | + | 0.7374 | 73.74% |
| Glucocorticoid receptor binding | + | 0.8574 | 85.74% |
| Aromatase binding | + | 0.6904 | 69.04% |
| PPAR gamma | + | 0.8138 | 81.38% |
| Honey bee toxicity | - | 0.7975 | 79.75% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9890 | 98.90% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.15% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.22% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.66% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.50% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.32% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.10% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.58% | 96.00% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 89.57% | 98.11% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 89.52% | 92.38% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 88.24% | 97.28% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.73% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.24% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.29% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.22% | 95.56% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.00% | 86.92% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.57% | 95.89% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 83.45% | 98.21% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 82.76% | 95.12% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 82.61% | 83.10% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.46% | 92.94% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 81.87% | 95.78% |
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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| Millettia dura |
| PubChem | 15292822 |
| LOTUS | LTS0105978 |
| wikiData | Q105006770 |