6-Methoxy-4-methyl-2,3-(methylenedioxy)phenol
| Internal ID | 53158057-8497-4089-bdfb-3fc3fd66b1f3 |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | 5-methoxy-7-methyl-1,3-benzodioxol-4-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H10O4/c1-5-3-6(11-2)7(10)9-8(5)12-4-13-9/h3,10H,4H2,1-2H3 |
| InChI Key | WSHIQZASOWKGFT-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C9H10O4 |
| Molecular Weight | 182.17 g/mol |
| Exact Mass | 182.05790880 g/mol |
| Topological Polar Surface Area (TPSA) | 47.90 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.44 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 5-methoxy-7-methyl-1,3-benzodioxol-4-ol |
| RefChem:104928 |
| CHEBI:201325 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9518 | 95.18% |
| Caco-2 | + | 0.6040 | 60.40% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6333 | 63.33% |
| OATP2B1 inhibitior | - | 0.8595 | 85.95% |
| OATP1B1 inhibitior | + | 0.9324 | 93.24% |
| OATP1B3 inhibitior | + | 0.9490 | 94.90% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.8521 | 85.21% |
| P-glycoprotein inhibitior | - | 0.9581 | 95.81% |
| P-glycoprotein substrate | - | 0.9380 | 93.80% |
| CYP3A4 substrate | - | 0.6298 | 62.98% |
| CYP2C9 substrate | - | 0.7907 | 79.07% |
| CYP2D6 substrate | - | 0.6622 | 66.22% |
| CYP3A4 inhibition | + | 0.6007 | 60.07% |
| CYP2C9 inhibition | + | 0.6432 | 64.32% |
| CYP2C19 inhibition | + | 0.6208 | 62.08% |
| CYP2D6 inhibition | - | 0.5330 | 53.30% |
| CYP1A2 inhibition | + | 0.6999 | 69.99% |
| CYP2C8 inhibition | - | 0.6629 | 66.29% |
| CYP inhibitory promiscuity | + | 0.7561 | 75.61% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9008 | 90.08% |
| Carcinogenicity (trinary) | Non-required | 0.4162 | 41.62% |
| Eye corrosion | - | 0.9768 | 97.68% |
| Eye irritation | + | 0.9617 | 96.17% |
| Skin irritation | - | 0.7043 | 70.43% |
| Skin corrosion | - | 0.9425 | 94.25% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6884 | 68.84% |
| Micronuclear | + | 0.5881 | 58.81% |
| Hepatotoxicity | + | 0.5815 | 58.15% |
| skin sensitisation | - | 0.6550 | 65.50% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7468 | 74.68% |
| Acute Oral Toxicity (c) | III | 0.4330 | 43.30% |
| Estrogen receptor binding | - | 0.7405 | 74.05% |
| Androgen receptor binding | - | 0.6934 | 69.34% |
| Thyroid receptor binding | - | 0.7185 | 71.85% |
| Glucocorticoid receptor binding | - | 0.7224 | 72.24% |
| Aromatase binding | - | 0.8541 | 85.41% |
| PPAR gamma | - | 0.6870 | 68.70% |
| Honey bee toxicity | - | 0.9388 | 93.88% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.7528 | 75.28% |
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 | 97.94% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.56% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.43% | 94.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.72% | 89.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.03% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.91% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.49% | 90.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.88% | 92.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.47% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.89% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.12% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.00% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139584300 |
| LOTUS | LTS0022452 |
| wikiData | Q77310167 |