1,4-Dimethoxy-2,3,5,6-tetramethylbenzene
| Internal ID | b78d3523-51a0-40e7-b42c-46aed30cd160 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes |
| IUPAC Name | 1,4-dimethoxy-2,3,5,6-tetramethylbenzene |
| SMILES (Canonical) | CC1=C(C(=C(C(=C1OC)C)C)OC)C |
| SMILES (Isomeric) | CC1=C(C(=C(C(=C1OC)C)C)OC)C |
| InChI | InChI=1S/C12H18O2/c1-7-8(2)12(14-6)10(4)9(3)11(7)13-5/h1-6H3 |
| InChI Key | CPDNGRVWRPXTGS-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C12H18O2 |
| Molecular Weight | 194.27 g/mol |
| Exact Mass | 194.130679813 g/mol |
| Topological Polar Surface Area (TPSA) | 18.50 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 2.94 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| Dimethoxydurene |
| 13199-54-7 |
| Benzene, 1,4-dimethoxy-2,3,5,6-tetramethyl- |
| SCHEMBL2952712 |
| DTXSID20345081 |
| AKOS004903457 |
| 2,5-dimethoxy-1,3,4,6-tetramethylbenzene |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5440 | 54.40% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.8704 | 87.04% |
| OATP2B1 inhibitior | - | 0.8629 | 86.29% |
| OATP1B1 inhibitior | + | 0.9736 | 97.36% |
| OATP1B3 inhibitior | + | 0.9811 | 98.11% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8753 | 87.53% |
| P-glycoprotein inhibitior | - | 0.9284 | 92.84% |
| P-glycoprotein substrate | - | 0.9896 | 98.96% |
| CYP3A4 substrate | - | 0.7764 | 77.64% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | + | 0.3972 | 39.72% |
| CYP3A4 inhibition | - | 0.9355 | 93.55% |
| CYP2C9 inhibition | - | 0.9812 | 98.12% |
| CYP2C19 inhibition | - | 0.8177 | 81.77% |
| CYP2D6 inhibition | - | 0.9509 | 95.09% |
| CYP1A2 inhibition | + | 0.6656 | 66.56% |
| CYP2C8 inhibition | - | 0.9800 | 98.00% |
| CYP inhibitory promiscuity | - | 0.5960 | 59.60% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6372 | 63.72% |
| Carcinogenicity (trinary) | Non-required | 0.4805 | 48.05% |
| Eye corrosion | + | 0.8982 | 89.82% |
| Eye irritation | + | 0.9757 | 97.57% |
| Skin irritation | + | 0.5795 | 57.95% |
| Skin corrosion | - | 0.8780 | 87.80% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6218 | 62.18% |
| Micronuclear | - | 0.9267 | 92.67% |
| Hepatotoxicity | + | 0.6159 | 61.59% |
| skin sensitisation | + | 0.6368 | 63.68% |
| Respiratory toxicity | - | 0.9222 | 92.22% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.4791 | 47.91% |
| Acute Oral Toxicity (c) | III | 0.8004 | 80.04% |
| Estrogen receptor binding | - | 0.7388 | 73.88% |
| Androgen receptor binding | - | 0.8222 | 82.22% |
| Thyroid receptor binding | - | 0.6818 | 68.18% |
| Glucocorticoid receptor binding | - | 0.7562 | 75.62% |
| Aromatase binding | - | 0.6907 | 69.07% |
| PPAR gamma | - | 0.8018 | 80.18% |
| Honey bee toxicity | - | 0.9384 | 93.84% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.7975 | 79.75% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.50% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| Schisandra chinensis |