5-methoxy-5-prop-2-enyl-4H-1,3-benzodioxole
| Internal ID | 89b611fa-bb41-40c4-8960-af0c199ce8d7 |
| Taxonomy | Organoheterocyclic compounds > Dioxoles > 1,3-dioxoles |
| IUPAC Name | 5-methoxy-5-prop-2-enyl-4H-1,3-benzodioxole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H14O3/c1-3-5-11(12-2)6-4-9-10(7-11)14-8-13-9/h3-4,6H,1,5,7-8H2,2H3 |
| InChI Key | IAASINNIHGOHAD-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H14O3 |
| Molecular Weight | 194.23 g/mol |
| Exact Mass | 194.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 27.70 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.12 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9945 | 99.45% |
| Caco-2 | + | 0.8862 | 88.62% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6120 | 61.20% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9344 | 93.44% |
| OATP1B3 inhibitior | + | 0.9477 | 94.77% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.8051 | 80.51% |
| P-glycoprotein inhibitior | - | 0.9796 | 97.96% |
| P-glycoprotein substrate | - | 0.8656 | 86.56% |
| CYP3A4 substrate | - | 0.5364 | 53.64% |
| CYP2C9 substrate | - | 0.6055 | 60.55% |
| CYP2D6 substrate | - | 0.7579 | 75.79% |
| CYP3A4 inhibition | - | 0.6944 | 69.44% |
| CYP2C9 inhibition | - | 0.8716 | 87.16% |
| CYP2C19 inhibition | - | 0.6898 | 68.98% |
| CYP2D6 inhibition | - | 0.8751 | 87.51% |
| CYP1A2 inhibition | - | 0.6903 | 69.03% |
| CYP2C8 inhibition | - | 0.8141 | 81.41% |
| CYP inhibitory promiscuity | - | 0.6053 | 60.53% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9308 | 93.08% |
| Carcinogenicity (trinary) | Non-required | 0.5173 | 51.73% |
| Eye corrosion | - | 0.9473 | 94.73% |
| Eye irritation | + | 0.9200 | 92.00% |
| Skin irritation | - | 0.7425 | 74.25% |
| Skin corrosion | - | 0.9353 | 93.53% |
| Ames mutagenesis | - | 0.6370 | 63.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3959 | 39.59% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.5712 | 57.12% |
| skin sensitisation | - | 0.5687 | 56.87% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.6634 | 66.34% |
| Acute Oral Toxicity (c) | III | 0.6305 | 63.05% |
| Estrogen receptor binding | - | 0.7852 | 78.52% |
| Androgen receptor binding | - | 0.7510 | 75.10% |
| Thyroid receptor binding | - | 0.8176 | 81.76% |
| Glucocorticoid receptor binding | - | 0.7333 | 73.33% |
| Aromatase binding | - | 0.7716 | 77.16% |
| PPAR gamma | - | 0.6102 | 61.02% |
| Honey bee toxicity | - | 0.7440 | 74.40% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9086 | 90.86% |
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 | 95.10% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.31% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.35% | 94.45% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 85.49% | 85.30% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.35% | 90.00% |
| CHEMBL2487 | P05067 | Beta amyloid A4 protein | 83.24% | 96.74% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.04% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.98% | 94.73% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.43% | 92.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.14% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.94% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 129636699 |
| LOTUS | LTS0275611 |
| wikiData | Q105035996 |