1,4-Dimethoxy-2,3-methylenedioxy-5-methylbenzene
| Internal ID | bde65401-ab60-4e2c-a97f-33165a982318 |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | 4,7-dimethoxy-5-methyl-1,3-benzodioxole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H12O4/c1-6-4-7(11-2)9-10(8(6)12-3)14-5-13-9/h4H,5H2,1-3H3 |
| InChI Key | RJXJHEYXZURDJH-UHFFFAOYSA-N |
| Popularity | 21 references in papers |
| Molecular Formula | C10H12O4 |
| Molecular Weight | 196.20 g/mol |
| Exact Mass | 196.07355886 g/mol |
| Topological Polar Surface Area (TPSA) | 36.90 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.74 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| 165816-66-0 |
| JC5L581SKB |
| 1,3-Benzodioxole, 4,7-dimethoxy-5-methyl- |
| NSC-752390 |
| 1,4-Dimethoxy-2,3-methylenedioxy-5-methylbenzene |
| RefChem:25803 |
| UNII-JC5L581SKB |
| CHEMBL229343 |
| NSC 752390 |
| 4,7-Dimethoxy-5-methyl-2H-1,3-benzodioxole |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9876 | 98.76% |
| Caco-2 | + | 0.8703 | 87.03% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.5767 | 57.67% |
| OATP2B1 inhibitior | - | 0.8634 | 86.34% |
| OATP1B1 inhibitior | + | 0.9748 | 97.48% |
| OATP1B3 inhibitior | + | 0.9686 | 96.86% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.8234 | 82.34% |
| P-glycoprotein inhibitior | - | 0.9551 | 95.51% |
| P-glycoprotein substrate | - | 0.9571 | 95.71% |
| CYP3A4 substrate | - | 0.6388 | 63.88% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6620 | 66.20% |
| CYP3A4 inhibition | + | 0.6049 | 60.49% |
| CYP2C9 inhibition | + | 0.5407 | 54.07% |
| CYP2C19 inhibition | + | 0.7303 | 73.03% |
| CYP2D6 inhibition | + | 0.5000 | 50.00% |
| CYP1A2 inhibition | + | 0.7658 | 76.58% |
| CYP2C8 inhibition | - | 0.8250 | 82.50% |
| CYP inhibitory promiscuity | + | 0.7834 | 78.34% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9108 | 91.08% |
| Carcinogenicity (trinary) | Warning | 0.4298 | 42.98% |
| Eye corrosion | - | 0.9621 | 96.21% |
| Eye irritation | + | 0.9778 | 97.78% |
| Skin irritation | - | 0.7644 | 76.44% |
| Skin corrosion | - | 0.9649 | 96.49% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4604 | 46.04% |
| Micronuclear | + | 0.5681 | 56.81% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.5956 | 59.56% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.4699 | 46.99% |
| Acute Oral Toxicity (c) | III | 0.5458 | 54.58% |
| Estrogen receptor binding | - | 0.6565 | 65.65% |
| Androgen receptor binding | - | 0.7268 | 72.68% |
| Thyroid receptor binding | - | 0.7237 | 72.37% |
| Glucocorticoid receptor binding | - | 0.8186 | 81.86% |
| Aromatase binding | - | 0.7802 | 78.02% |
| PPAR gamma | - | 0.7579 | 75.79% |
| Honey bee toxicity | - | 0.9234 | 92.34% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.8024 | 80.24% |
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 | 91.61% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.04% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.91% | 95.56% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.12% | 89.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.11% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.14% | 96.00% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 84.77% | 82.67% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.84% | 90.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.46% | 96.77% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.44% | 94.73% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.39% | 92.62% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.88% | 82.38% |
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 | 24776443 |
| LOTUS | LTS0218926 |
| wikiData | Q77491668 |