6-Methoxy-7-(3-methylbut-2-enyl)chromen-2-one
| Internal ID | a75bcc09-9d0e-4bf2-9a21-c7fe51f2fe0e |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives |
| IUPAC Name | 6-methoxy-7-(3-methylbut-2-enyl)chromen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H16O3/c1-10(2)4-5-11-9-14-12(8-13(11)17-3)6-7-15(16)18-14/h4,6-9H,5H2,1-3H3 |
| InChI Key | ZKJNIYKTYJLNRF-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H16O3 |
| Molecular Weight | 244.28 g/mol |
| Exact Mass | 244.109944368 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.31 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9962 | 99.62% |
| Caco-2 | + | 0.9518 | 95.18% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7356 | 73.56% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8894 | 88.94% |
| OATP1B3 inhibitior | + | 0.9431 | 94.31% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6453 | 64.53% |
| P-glycoprotein inhibitior | - | 0.7265 | 72.65% |
| P-glycoprotein substrate | - | 0.7741 | 77.41% |
| CYP3A4 substrate | - | 0.5868 | 58.68% |
| CYP2C9 substrate | - | 0.6607 | 66.07% |
| CYP2D6 substrate | - | 0.8073 | 80.73% |
| CYP3A4 inhibition | - | 0.8255 | 82.55% |
| CYP2C9 inhibition | + | 0.6311 | 63.11% |
| CYP2C19 inhibition | + | 0.7943 | 79.43% |
| CYP2D6 inhibition | - | 0.7674 | 76.74% |
| CYP1A2 inhibition | + | 0.8171 | 81.71% |
| CYP2C8 inhibition | - | 0.7703 | 77.03% |
| CYP inhibitory promiscuity | + | 0.9011 | 90.11% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9613 | 96.13% |
| Carcinogenicity (trinary) | Non-required | 0.6319 | 63.19% |
| Eye corrosion | - | 0.9840 | 98.40% |
| Eye irritation | + | 0.6724 | 67.24% |
| Skin irritation | - | 0.7574 | 75.74% |
| Skin corrosion | - | 0.9794 | 97.94% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7404 | 74.04% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.7709 | 77.09% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.6108 | 61.08% |
| Acute Oral Toxicity (c) | III | 0.7926 | 79.26% |
| Estrogen receptor binding | + | 0.7275 | 72.75% |
| Androgen receptor binding | - | 0.5553 | 55.53% |
| Thyroid receptor binding | - | 0.5753 | 57.53% |
| Glucocorticoid receptor binding | + | 0.6605 | 66.05% |
| Aromatase binding | + | 0.7670 | 76.70% |
| PPAR gamma | + | 0.5954 | 59.54% |
| Honey bee toxicity | - | 0.9013 | 90.13% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9953 | 99.53% |
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 | 97.35% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.53% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.99% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.81% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.96% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.76% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.07% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.11% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.47% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.40% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.79% | 90.71% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 81.44% | 94.03% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.79% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
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| PubChem | 162867688 |
| LOTUS | LTS0272841 |
| wikiData | Q105378515 |