1-(3,4-Dimethoxyphenyl)dodecan-3-one
| Internal ID | f5fe3a15-d0a5-4578-925e-0291794a6196 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes |
| IUPAC Name | 1-(3,4-dimethoxyphenyl)dodecan-3-one |
| SMILES (Canonical) | CCCCCCCCCC(=O)CCC1=CC(=C(C=C1)OC)OC |
| SMILES (Isomeric) | CCCCCCCCCC(=O)CCC1=CC(=C(C=C1)OC)OC |
| InChI | InChI=1S/C20H32O3/c1-4-5-6-7-8-9-10-11-18(21)14-12-17-13-15-19(22-2)20(16-17)23-3/h13,15-16H,4-12,14H2,1-3H3 |
| InChI Key | GDKBRPGQPSYBTE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O3 |
| Molecular Weight | 320.50 g/mol |
| Exact Mass | 320.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 5.35 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9149 | 91.49% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8775 | 87.75% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.9030 | 90.30% |
| OATP1B3 inhibitior | + | 0.9550 | 95.50% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9144 | 91.44% |
| P-glycoprotein inhibitior | - | 0.5959 | 59.59% |
| P-glycoprotein substrate | + | 0.5609 | 56.09% |
| CYP3A4 substrate | + | 0.5074 | 50.74% |
| CYP2C9 substrate | - | 0.6198 | 61.98% |
| CYP2D6 substrate | + | 0.3685 | 36.85% |
| CYP3A4 inhibition | - | 0.8210 | 82.10% |
| CYP2C9 inhibition | - | 0.8745 | 87.45% |
| CYP2C19 inhibition | - | 0.5431 | 54.31% |
| CYP2D6 inhibition | - | 0.8826 | 88.26% |
| CYP1A2 inhibition | + | 0.5904 | 59.04% |
| CYP2C8 inhibition | + | 0.9498 | 94.98% |
| CYP inhibitory promiscuity | - | 0.7465 | 74.65% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7943 | 79.43% |
| Carcinogenicity (trinary) | Non-required | 0.6159 | 61.59% |
| Eye corrosion | - | 0.9118 | 91.18% |
| Eye irritation | - | 0.5000 | 50.00% |
| Skin irritation | - | 0.7940 | 79.40% |
| Skin corrosion | - | 0.9561 | 95.61% |
| Ames mutagenesis | - | 0.9000 | 90.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8511 | 85.11% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.6023 | 60.23% |
| skin sensitisation | - | 0.7036 | 70.36% |
| Respiratory toxicity | - | 0.7667 | 76.67% |
| Reproductive toxicity | - | 0.5470 | 54.70% |
| Mitochondrial toxicity | - | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7860 | 78.60% |
| Acute Oral Toxicity (c) | III | 0.7497 | 74.97% |
| Estrogen receptor binding | + | 0.5743 | 57.43% |
| Androgen receptor binding | + | 0.5304 | 53.04% |
| Thyroid receptor binding | + | 0.6772 | 67.72% |
| Glucocorticoid receptor binding | - | 0.4807 | 48.07% |
| Aromatase binding | - | 0.6439 | 64.39% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.9725 | 97.25% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.8365 | 83.65% |
| Fish aquatic toxicity | + | 0.9854 | 98.54% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.34% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.09% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.35% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 96.54% | 92.08% |
| CHEMBL240 | Q12809 | HERG | 90.33% | 89.76% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 90.30% | 90.20% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.27% | 86.33% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 89.87% | 95.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.30% | 96.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.82% | 98.75% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.66% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.44% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.33% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.95% | 96.00% |
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