1-(6,7-Dimethoxy-1,3-benzodioxol-4-yl)ethanone
| Internal ID | 868fce66-8665-4dda-b8e3-dbe3520757d9 |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | 1-(6,7-dimethoxy-1,3-benzodioxol-4-yl)ethanone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H12O5/c1-6(12)7-4-8(13-2)10(14-3)11-9(7)15-5-16-11/h4H,5H2,1-3H3 |
| InChI Key | DBOBHAFGEZXWTC-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H12O5 |
| Molecular Weight | 224.21 g/mol |
| Exact Mass | 224.06847348 g/mol |
| Topological Polar Surface Area (TPSA) | 54.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.64 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9912 | 99.12% |
| Caco-2 | + | 0.9000 | 90.00% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6513 | 65.13% |
| OATP2B1 inhibitior | - | 0.8622 | 86.22% |
| OATP1B1 inhibitior | + | 0.9646 | 96.46% |
| OATP1B3 inhibitior | + | 0.9659 | 96.59% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.7889 | 78.89% |
| P-glycoprotein inhibitior | - | 0.9236 | 92.36% |
| P-glycoprotein substrate | - | 0.9491 | 94.91% |
| CYP3A4 substrate | - | 0.6132 | 61.32% |
| CYP2C9 substrate | - | 0.8027 | 80.27% |
| CYP2D6 substrate | - | 0.7971 | 79.71% |
| CYP3A4 inhibition | + | 0.6998 | 69.98% |
| CYP2C9 inhibition | + | 0.5662 | 56.62% |
| CYP2C19 inhibition | + | 0.7922 | 79.22% |
| CYP2D6 inhibition | - | 0.6434 | 64.34% |
| CYP1A2 inhibition | + | 0.6231 | 62.31% |
| CYP2C8 inhibition | - | 0.8119 | 81.19% |
| CYP inhibitory promiscuity | + | 0.7261 | 72.61% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.4760 | 47.60% |
| Eye corrosion | - | 0.9478 | 94.78% |
| Eye irritation | + | 0.9784 | 97.84% |
| Skin irritation | - | 0.7683 | 76.83% |
| Skin corrosion | - | 0.9704 | 97.04% |
| Ames mutagenesis | - | 0.7154 | 71.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5201 | 52.01% |
| Micronuclear | + | 0.6455 | 64.55% |
| Hepatotoxicity | + | 0.5034 | 50.34% |
| skin sensitisation | - | 0.5952 | 59.52% |
| Respiratory toxicity | - | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.5936 | 59.36% |
| Acute Oral Toxicity (c) | III | 0.4730 | 47.30% |
| Estrogen receptor binding | + | 0.5304 | 53.04% |
| Androgen receptor binding | - | 0.7647 | 76.47% |
| Thyroid receptor binding | - | 0.5583 | 55.83% |
| Glucocorticoid receptor binding | - | 0.6436 | 64.36% |
| Aromatase binding | - | 0.7352 | 73.52% |
| PPAR gamma | - | 0.7761 | 77.61% |
| Honey bee toxicity | - | 0.8800 | 88.00% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7304 | 73.04% |
| Fish aquatic toxicity | + | 0.8599 | 85.99% |
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 | 96.84% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.84% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.44% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.19% | 96.77% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.43% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.38% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.57% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.50% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.50% | 95.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.63% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.52% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.12% | 83.82% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.83% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.44% | 92.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.35% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.94% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162844025 |
| LOTUS | LTS0208303 |
| wikiData | Q104974640 |