1,2-Methylenedioxy-4-(1-propenyl)benzene
| Internal ID | 88f901cc-08b6-458e-b705-7cfd18d5f34a |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | 5-[(Z)-prop-1-enyl]-1,3-benzodioxole;5-[(E)-prop-1-enyl]-1,3-benzodioxole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/2C10H10O2/c2*1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2*2-6H,7H2,1H3/b3-2+;3-2- |
| InChI Key | RMNWUXPEDRCTHB-HVMWSGSDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H20O4 |
| Molecular Weight | 324.40 g/mol |
| Exact Mass | 324.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 36.90 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 4.90 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| I0183 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9913 | 99.13% |
| Caco-2 | + | 0.9464 | 94.64% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6697 | 66.97% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9457 | 94.57% |
| OATP1B3 inhibitior | + | 0.9408 | 94.08% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.5777 | 57.77% |
| P-glycoprotein inhibitior | - | 0.9406 | 94.06% |
| P-glycoprotein substrate | - | 0.9465 | 94.65% |
| CYP3A4 substrate | - | 0.7355 | 73.55% |
| CYP2C9 substrate | + | 0.5556 | 55.56% |
| CYP2D6 substrate | - | 0.7654 | 76.54% |
| CYP3A4 inhibition | + | 0.8328 | 83.28% |
| CYP2C9 inhibition | + | 0.8296 | 82.96% |
| CYP2C19 inhibition | + | 0.8666 | 86.66% |
| CYP2D6 inhibition | + | 0.7871 | 78.71% |
| CYP1A2 inhibition | + | 0.8933 | 89.33% |
| CYP2C8 inhibition | - | 0.9390 | 93.90% |
| CYP inhibitory promiscuity | + | 0.9493 | 94.93% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Warning | 0.3920 | 39.20% |
| Eye corrosion | - | 0.9817 | 98.17% |
| Eye irritation | + | 0.9856 | 98.56% |
| Skin irritation | - | 0.5976 | 59.76% |
| Skin corrosion | - | 0.9299 | 92.99% |
| Ames mutagenesis | - | 0.9600 | 96.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3710 | 37.10% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | + | 0.5608 | 56.08% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.5706 | 57.06% |
| Acute Oral Toxicity (c) | III | 0.7865 | 78.65% |
| Estrogen receptor binding | + | 0.7958 | 79.58% |
| Androgen receptor binding | + | 0.8803 | 88.03% |
| Thyroid receptor binding | - | 0.4927 | 49.27% |
| Glucocorticoid receptor binding | - | 0.6987 | 69.87% |
| Aromatase binding | - | 0.6447 | 64.47% |
| PPAR gamma | + | 0.5452 | 54.52% |
| Honey bee toxicity | - | 0.9231 | 92.31% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9806 | 98.06% |
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 |
|---|---|---|---|---|
| CHEMBL2039 | P27338 | Monoamine oxidase B | 99.08% | 92.51% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 96.36% | 94.80% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.50% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.15% | 96.77% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.30% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.15% | 86.33% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 90.49% | 80.96% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 90.41% | 85.30% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.90% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.63% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.56% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.29% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.26% | 89.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.05% | 90.24% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.19% | 98.95% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 82.21% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.94% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.00% | 90.00% |
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