2,3-Dimethoxy-1-methyl-4-(propan-2-yl)benzene
| Internal ID | 8b1ced71-07fa-4def-bde2-8ad298549406 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids |
| IUPAC Name | 2,3-dimethoxy-1-methyl-4-propan-2-ylbenzene |
| SMILES (Canonical) | CC1=C(C(=C(C=C1)C(C)C)OC)OC |
| SMILES (Isomeric) | CC1=C(C(=C(C=C1)C(C)C)OC)OC |
| InChI | InChI=1S/C12H18O2/c1-8(2)10-7-6-9(3)11(13-4)12(10)14-5/h6-8H,1-5H3 |
| InChI Key | REQCNFPLPYDNEG-UHFFFAOYSA-N |
| Popularity | 3 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 | 3.40 |
| Atomic LogP (AlogP) | 3.14 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| DTXSID60555182 |
| 2,3-Dimethoxy-1-methyl-4-(propan-2-yl)benzene |
| 2,3-dimethoxy-1-methyl-4-propan-2-ylbenzene |
| RefChem:244933 |
| DTXCID60505965 |
| Benzene, 2,3-dimethoxy-1-methyl-4-(1-methylethyl)- |
| 2,3-dimethoxy-p-cymene |
| 6-Methyl-3-isopropylveratrol |
| SCHEMBL17084601 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9969 | 99.69% |
| Caco-2 | + | 0.8158 | 81.58% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.8714 | 87.14% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9737 | 97.37% |
| OATP1B3 inhibitior | + | 0.9758 | 97.58% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9193 | 91.93% |
| P-glycoprotein inhibitior | - | 0.9712 | 97.12% |
| P-glycoprotein substrate | - | 0.9577 | 95.77% |
| CYP3A4 substrate | - | 0.6825 | 68.25% |
| CYP2C9 substrate | - | 0.5665 | 56.65% |
| CYP2D6 substrate | + | 0.3822 | 38.22% |
| CYP3A4 inhibition | - | 0.9389 | 93.89% |
| CYP2C9 inhibition | - | 0.9522 | 95.22% |
| CYP2C19 inhibition | - | 0.6325 | 63.25% |
| CYP2D6 inhibition | - | 0.9310 | 93.10% |
| CYP1A2 inhibition | + | 0.6712 | 67.12% |
| CYP2C8 inhibition | - | 0.9154 | 91.54% |
| CYP inhibitory promiscuity | - | 0.6296 | 62.96% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7428 | 74.28% |
| Carcinogenicity (trinary) | Warning | 0.4799 | 47.99% |
| Eye corrosion | + | 0.8167 | 81.67% |
| Eye irritation | + | 0.8945 | 89.45% |
| Skin irritation | + | 0.5189 | 51.89% |
| Skin corrosion | - | 0.8170 | 81.70% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4119 | 41.19% |
| Micronuclear | - | 0.9126 | 91.26% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | + | 0.6600 | 66.00% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6496 | 64.96% |
| Acute Oral Toxicity (c) | III | 0.8768 | 87.68% |
| Estrogen receptor binding | - | 0.9289 | 92.89% |
| Androgen receptor binding | - | 0.8324 | 83.24% |
| Thyroid receptor binding | - | 0.6868 | 68.68% |
| Glucocorticoid receptor binding | - | 0.9105 | 91.05% |
| Aromatase binding | - | 0.8216 | 82.16% |
| PPAR gamma | - | 0.8887 | 88.87% |
| Honey bee toxicity | - | 0.9156 | 91.56% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.8124 | 81.24% |
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 |
|---|---|---|---|---|
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.83% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.96% | 93.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.02% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.42% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.25% | 99.15% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.35% | 89.62% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.94% | 97.21% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.69% | 93.31% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.43% | 96.09% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.07% | 93.65% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.92% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.32% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14058989 |
| LOTUS | LTS0253580 |
| wikiData | Q82436455 |