7-Methoxy-2-methyl-6-(3-methylbut-2-enyl)chromen-4-one
| Internal ID | 5ab1fbcc-3815-4940-bf5c-722bfef8603d |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | 7-methoxy-2-methyl-6-(3-methylbut-2-enyl)chromen-4-one |
| SMILES (Canonical) | CC1=CC(=O)C2=C(O1)C=C(C(=C2)CC=C(C)C)OC |
| SMILES (Isomeric) | CC1=CC(=O)C2=C(O1)C=C(C(=C2)CC=C(C)C)OC |
| InChI | InChI=1S/C16H18O3/c1-10(2)5-6-12-8-13-14(17)7-11(3)19-16(13)9-15(12)18-4/h5,7-9H,6H2,1-4H3 |
| InChI Key | MCXIUDXLOKYQHP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H18O3 |
| Molecular Weight | 258.31 g/mol |
| Exact Mass | 258.125594432 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.62 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9159 | 91.59% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7203 | 72.03% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9367 | 93.67% |
| OATP1B3 inhibitior | + | 0.9724 | 97.24% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6161 | 61.61% |
| P-glycoprotein inhibitior | - | 0.7644 | 76.44% |
| P-glycoprotein substrate | - | 0.7070 | 70.70% |
| CYP3A4 substrate | - | 0.5076 | 50.76% |
| CYP2C9 substrate | - | 0.8101 | 81.01% |
| CYP2D6 substrate | - | 0.7969 | 79.69% |
| CYP3A4 inhibition | - | 0.8061 | 80.61% |
| CYP2C9 inhibition | + | 0.6908 | 69.08% |
| CYP2C19 inhibition | + | 0.9281 | 92.81% |
| CYP2D6 inhibition | - | 0.7376 | 73.76% |
| CYP1A2 inhibition | + | 0.9533 | 95.33% |
| CYP2C8 inhibition | - | 0.8089 | 80.89% |
| CYP inhibitory promiscuity | + | 0.9396 | 93.96% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9713 | 97.13% |
| Carcinogenicity (trinary) | Non-required | 0.6778 | 67.78% |
| Eye corrosion | - | 0.9812 | 98.12% |
| Eye irritation | + | 0.8544 | 85.44% |
| Skin irritation | - | 0.7621 | 76.21% |
| Skin corrosion | - | 0.9747 | 97.47% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6425 | 64.25% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.7464 | 74.64% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6157 | 61.57% |
| Acute Oral Toxicity (c) | III | 0.7936 | 79.36% |
| Estrogen receptor binding | + | 0.8242 | 82.42% |
| Androgen receptor binding | - | 0.5184 | 51.84% |
| Thyroid receptor binding | - | 0.6144 | 61.44% |
| Glucocorticoid receptor binding | + | 0.6862 | 68.62% |
| Aromatase binding | + | 0.8476 | 84.76% |
| PPAR gamma | + | 0.6957 | 69.57% |
| Honey bee toxicity | - | 0.8928 | 89.28% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9904 | 99.04% |
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 | 97.25% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.13% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.51% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.31% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.65% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.20% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.02% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.43% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.20% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.98% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.53% | 92.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.84% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.32% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162926638 |
| LOTUS | LTS0238025 |
| wikiData | Q105161516 |