4-Methoxy-5-(3-methylbut-2-enyl)-6-prop-2-enyl-1,3-benzodioxole
| Internal ID | ab54b0ba-f642-42c8-ae52-af8787f762e0 |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | 4-methoxy-5-(3-methylbut-2-enyl)-6-prop-2-enyl-1,3-benzodioxole |
| SMILES (Canonical) | CC(=CCC1=C(C2=C(C=C1CC=C)OCO2)OC)C |
| SMILES (Isomeric) | CC(=CCC1=C(C2=C(C=C1CC=C)OCO2)OC)C |
| InChI | InChI=1S/C16H20O3/c1-5-6-12-9-14-16(19-10-18-14)15(17-4)13(12)8-7-11(2)3/h5,7,9H,1,6,8,10H2,2-4H3 |
| InChI Key | KDIYCHFLYMQXBV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H20O3 |
| Molecular Weight | 260.33 g/mol |
| Exact Mass | 260.14124450 g/mol |
| Topological Polar Surface Area (TPSA) | 27.70 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 3.66 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9944 | 99.44% |
| Caco-2 | + | 0.9036 | 90.36% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6698 | 66.98% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9064 | 90.64% |
| OATP1B3 inhibitior | + | 0.9417 | 94.17% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.4757 | 47.57% |
| P-glycoprotein inhibitior | - | 0.8488 | 84.88% |
| P-glycoprotein substrate | - | 0.9050 | 90.50% |
| CYP3A4 substrate | - | 0.5476 | 54.76% |
| CYP2C9 substrate | - | 0.8062 | 80.62% |
| CYP2D6 substrate | + | 0.3848 | 38.48% |
| CYP3A4 inhibition | + | 0.9215 | 92.15% |
| CYP2C9 inhibition | - | 0.5859 | 58.59% |
| CYP2C19 inhibition | + | 0.7400 | 74.00% |
| CYP2D6 inhibition | - | 0.7396 | 73.96% |
| CYP1A2 inhibition | + | 0.7813 | 78.13% |
| CYP2C8 inhibition | - | 0.8331 | 83.31% |
| CYP inhibitory promiscuity | + | 0.8869 | 88.69% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9108 | 91.08% |
| Carcinogenicity (trinary) | Non-required | 0.5432 | 54.32% |
| Eye corrosion | - | 0.9785 | 97.85% |
| Eye irritation | - | 0.4878 | 48.78% |
| Skin irritation | - | 0.7379 | 73.79% |
| Skin corrosion | - | 0.9392 | 93.92% |
| Ames mutagenesis | - | 0.7528 | 75.28% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7592 | 75.92% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.5641 | 56.41% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6709 | 67.09% |
| Acute Oral Toxicity (c) | III | 0.6287 | 62.87% |
| Estrogen receptor binding | - | 0.5140 | 51.40% |
| Androgen receptor binding | - | 0.5398 | 53.98% |
| Thyroid receptor binding | - | 0.5097 | 50.97% |
| Glucocorticoid receptor binding | - | 0.6272 | 62.72% |
| Aromatase binding | - | 0.5103 | 51.03% |
| PPAR gamma | + | 0.5919 | 59.19% |
| Honey bee toxicity | - | 0.7540 | 75.40% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9945 | 99.45% |
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 | 98.67% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.72% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.81% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.39% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.99% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.57% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.80% | 92.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.88% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.75% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.24% | 99.17% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 81.32% | 80.96% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.59% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44463141 |
| LOTUS | LTS0145287 |
| wikiData | Q105139167 |