2-Methoxy-5-methyl-3-(2-methylbut-3-en-2-yl)chromen-4-one
| Internal ID | a2c59cd4-9cef-4f5d-822e-004d1c23829a |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones > 2-methoxychromones |
| IUPAC Name | 2-methoxy-5-methyl-3-(2-methylbut-3-en-2-yl)chromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H18O3/c1-6-16(3,4)13-14(17)12-10(2)8-7-9-11(12)19-15(13)18-5/h6-9H,1H2,2-5H3 |
| InChI Key | WAPMVTHIMHEOAB-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 | 4.00 |
| Atomic LogP (AlogP) | 3.57 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| RefChem:87850 |
| Compound NP-009526 |
| MEGxp0_001569 |
| ACon0_001230 |
| ACon1_000150 |
| AKOS040739224 |
| NCGC00180833-01 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9931 | 99.31% |
| Caco-2 | + | 0.6484 | 64.84% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6990 | 69.90% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9400 | 94.00% |
| OATP1B3 inhibitior | + | 0.9837 | 98.37% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7340 | 73.40% |
| P-glycoprotein inhibitior | - | 0.7330 | 73.30% |
| P-glycoprotein substrate | - | 0.8962 | 89.62% |
| CYP3A4 substrate | + | 0.5381 | 53.81% |
| CYP2C9 substrate | - | 0.8267 | 82.67% |
| CYP2D6 substrate | - | 0.8409 | 84.09% |
| CYP3A4 inhibition | + | 0.5440 | 54.40% |
| CYP2C9 inhibition | - | 0.6881 | 68.81% |
| CYP2C19 inhibition | + | 0.7446 | 74.46% |
| CYP2D6 inhibition | - | 0.8889 | 88.89% |
| CYP1A2 inhibition | + | 0.8511 | 85.11% |
| CYP2C8 inhibition | - | 0.6469 | 64.69% |
| CYP inhibitory promiscuity | + | 0.6182 | 61.82% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9313 | 93.13% |
| Carcinogenicity (trinary) | Non-required | 0.4739 | 47.39% |
| Eye corrosion | - | 0.9646 | 96.46% |
| Eye irritation | + | 0.7852 | 78.52% |
| Skin irritation | - | 0.7590 | 75.90% |
| Skin corrosion | - | 0.9625 | 96.25% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5437 | 54.37% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.7873 | 78.73% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.5543 | 55.43% |
| Acute Oral Toxicity (c) | II | 0.5144 | 51.44% |
| Estrogen receptor binding | + | 0.8547 | 85.47% |
| Androgen receptor binding | - | 0.5708 | 57.08% |
| Thyroid receptor binding | + | 0.6227 | 62.27% |
| Glucocorticoid receptor binding | - | 0.5903 | 59.03% |
| Aromatase binding | + | 0.8691 | 86.91% |
| PPAR gamma | + | 0.6200 | 62.00% |
| Honey bee toxicity | - | 0.8203 | 82.03% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9932 | 99.32% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.97% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.27% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.89% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.64% | 86.33% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 89.18% | 93.65% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.88% | 91.11% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 87.10% | 93.31% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.06% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.07% | 99.23% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.72% | 90.93% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.59% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 23786330 |
| LOTUS | LTS0245093 |
| wikiData | Q105300394 |