2,6-Dimethoxy-4-(propan-2-yl)benzaldehyde
| Internal ID | ab834391-09ee-4488-ad10-cfa102344ef2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids |
| IUPAC Name | 2,6-dimethoxy-4-propan-2-ylbenzaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H16O3/c1-8(2)9-5-11(14-3)10(7-13)12(6-9)15-4/h5-8H,1-4H3 |
| InChI Key | JPAGXQONFKYUJT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H16O3 |
| Molecular Weight | 208.25 g/mol |
| Exact Mass | 208.109944368 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.64 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| 2,6-Dimethoxy-4-(propan-2-yl)benzaldehyde |
| DTXSID60830143 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7642 | 76.42% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.9294 | 92.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8574 | 85.74% |
| OATP1B3 inhibitior | + | 0.9859 | 98.59% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9271 | 92.71% |
| P-glycoprotein inhibitior | - | 0.9378 | 93.78% |
| P-glycoprotein substrate | - | 0.9407 | 94.07% |
| CYP3A4 substrate | - | 0.6964 | 69.64% |
| CYP2C9 substrate | - | 0.7874 | 78.74% |
| CYP2D6 substrate | - | 0.7472 | 74.72% |
| CYP3A4 inhibition | - | 0.9174 | 91.74% |
| CYP2C9 inhibition | - | 0.9392 | 93.92% |
| CYP2C19 inhibition | - | 0.5263 | 52.63% |
| CYP2D6 inhibition | - | 0.9614 | 96.14% |
| CYP1A2 inhibition | + | 0.8597 | 85.97% |
| CYP2C8 inhibition | - | 0.9706 | 97.06% |
| CYP inhibitory promiscuity | - | 0.6089 | 60.89% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6978 | 69.78% |
| Carcinogenicity (trinary) | Non-required | 0.6129 | 61.29% |
| Eye corrosion | + | 0.8375 | 83.75% |
| Eye irritation | + | 0.7794 | 77.94% |
| Skin irritation | - | 0.5290 | 52.90% |
| Skin corrosion | - | 0.9644 | 96.44% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6171 | 61.71% |
| Micronuclear | - | 0.6226 | 62.26% |
| Hepatotoxicity | + | 0.6426 | 64.26% |
| skin sensitisation | - | 0.8357 | 83.57% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.4915 | 49.15% |
| Acute Oral Toxicity (c) | III | 0.8636 | 86.36% |
| Estrogen receptor binding | - | 0.8287 | 82.87% |
| Androgen receptor binding | - | 0.7000 | 70.00% |
| Thyroid receptor binding | - | 0.5921 | 59.21% |
| Glucocorticoid receptor binding | - | 0.8799 | 87.99% |
| Aromatase binding | - | 0.7120 | 71.20% |
| PPAR gamma | - | 0.7525 | 75.25% |
| Honey bee toxicity | - | 0.7661 | 76.61% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9256 | 92.56% |
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 |
|---|---|---|---|---|
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 95.63% | 98.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.58% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.73% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.46% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.75% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.31% | 98.75% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.54% | 90.24% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.37% | 94.45% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 80.94% | 90.20% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.55% | 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 | 71410468 |
| LOTUS | LTS0237881 |
| wikiData | Q82815737 |