8-(4,7-Dimethoxy-5-methyl-2-oxochromen-6-yl)-4,7-dimethoxy-5-methylchromen-2-one
| Internal ID | 5953e0ee-ad84-4ea7-8358-4547efed3b61 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives |
| IUPAC Name | 8-(4,7-dimethoxy-5-methyl-2-oxochromen-6-yl)-4,7-dimethoxy-5-methylchromen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H22O8/c1-11-7-13(27-3)23(24-20(11)15(29-5)9-19(26)32-24)22-12(2)21-16(30-6)10-18(25)31-17(21)8-14(22)28-4/h7-10H,1-6H3 |
| InChI Key | RUZBPHMKHKBGQD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H22O8 |
| Molecular Weight | 438.40 g/mol |
| Exact Mass | 438.13146766 g/mol |
| Topological Polar Surface Area (TPSA) | 89.50 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 4.22 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9807 | 98.07% |
| Caco-2 | + | 0.7530 | 75.30% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7015 | 70.15% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9151 | 91.51% |
| OATP1B3 inhibitior | + | 0.9795 | 97.95% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.8017 | 80.17% |
| P-glycoprotein inhibitior | + | 0.8367 | 83.67% |
| P-glycoprotein substrate | - | 0.7529 | 75.29% |
| CYP3A4 substrate | - | 0.5258 | 52.58% |
| CYP2C9 substrate | - | 0.7010 | 70.10% |
| CYP2D6 substrate | - | 0.8488 | 84.88% |
| CYP3A4 inhibition | - | 0.7603 | 76.03% |
| CYP2C9 inhibition | - | 0.8322 | 83.22% |
| CYP2C19 inhibition | - | 0.8969 | 89.69% |
| CYP2D6 inhibition | - | 0.9631 | 96.31% |
| CYP1A2 inhibition | + | 0.7342 | 73.42% |
| CYP2C8 inhibition | - | 0.6294 | 62.94% |
| CYP inhibitory promiscuity | + | 0.5170 | 51.70% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9613 | 96.13% |
| Carcinogenicity (trinary) | Non-required | 0.4906 | 49.06% |
| Eye corrosion | - | 0.9787 | 97.87% |
| Eye irritation | - | 0.6502 | 65.02% |
| Skin irritation | - | 0.8085 | 80.85% |
| Skin corrosion | - | 0.9778 | 97.78% |
| Ames mutagenesis | + | 0.5436 | 54.36% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6853 | 68.53% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.9577 | 95.77% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.7533 | 75.33% |
| Acute Oral Toxicity (c) | II | 0.4990 | 49.90% |
| Estrogen receptor binding | + | 0.8718 | 87.18% |
| Androgen receptor binding | + | 0.7006 | 70.06% |
| Thyroid receptor binding | + | 0.5715 | 57.15% |
| Glucocorticoid receptor binding | + | 0.7698 | 76.98% |
| Aromatase binding | + | 0.5371 | 53.71% |
| PPAR gamma | + | 0.6730 | 67.30% |
| Honey bee toxicity | - | 0.8814 | 88.14% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9702 | 97.02% |
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 |
|---|---|---|---|---|
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.67% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.79% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.86% | 95.56% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.34% | 96.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.82% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.58% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.26% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.20% | 99.23% |
| CHEMBL1913 | P09619 | Platelet-derived growth factor receptor beta | 84.79% | 95.70% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.37% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.31% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.16% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11374006 |
| LOTUS | LTS0074788 |
| wikiData | Q105245893 |