Bis(12-acetamido-2-nitrododecyl) 4-methylbenzene-1,2-dicarboxylate
| Internal ID | 5e00e159-257e-4dee-84e2-97de1b0e6e93 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters |
| IUPAC Name | bis(12-acetamido-2-nitrododecyl) 4-methylbenzene-1,2-dicarboxylate |
| SMILES (Canonical) | CC1=CC(=C(C=C1)C(=O)OCC(CCCCCCCCCCNC(=O)C)[N+](=O)[O-])C(=O)OCC(CCCCCCCCCCNC(=O)C)[N+](=O)[O-] |
| SMILES (Isomeric) | CC1=CC(=C(C=C1)C(=O)OCC(CCCCCCCCCCNC(=O)C)[N+](=O)[O-])C(=O)OCC(CCCCCCCCCCNC(=O)C)[N+](=O)[O-] |
| InChI | InChI=1S/C37H60N4O10/c1-29-22-23-34(36(44)50-27-32(40(46)47)20-16-12-8-4-6-10-14-18-24-38-30(2)42)35(26-29)37(45)51-28-33(41(48)49)21-17-13-9-5-7-11-15-19-25-39-31(3)43/h22-23,26,32-33H,4-21,24-25,27-28H2,1-3H3,(H,38,42)(H,39,43) |
| InChI Key | BMUCPSUAIRUHMV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H60N4O10 |
| Molecular Weight | 720.90 g/mol |
| Exact Mass | 720.43094412 g/mol |
| Topological Polar Surface Area (TPSA) | 202.00 Ų |
| XlogP | 8.60 |
| Atomic LogP (AlogP) | 6.89 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 30 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9196 | 91.96% |
| Caco-2 | - | 0.8457 | 84.57% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7444 | 74.44% |
| OATP2B1 inhibitior | - | 0.5739 | 57.39% |
| OATP1B1 inhibitior | + | 0.9273 | 92.73% |
| OATP1B3 inhibitior | + | 0.9262 | 92.62% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9029 | 90.29% |
| P-glycoprotein inhibitior | + | 0.7601 | 76.01% |
| P-glycoprotein substrate | + | 0.5480 | 54.80% |
| CYP3A4 substrate | + | 0.5968 | 59.68% |
| CYP2C9 substrate | - | 0.8114 | 81.14% |
| CYP2D6 substrate | - | 0.8730 | 87.30% |
| CYP3A4 inhibition | + | 0.5463 | 54.63% |
| CYP2C9 inhibition | - | 0.7281 | 72.81% |
| CYP2C19 inhibition | - | 0.6122 | 61.22% |
| CYP2D6 inhibition | - | 0.8156 | 81.56% |
| CYP1A2 inhibition | - | 0.8084 | 80.84% |
| CYP2C8 inhibition | - | 0.7520 | 75.20% |
| CYP inhibitory promiscuity | - | 0.7366 | 73.66% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6100 | 61.00% |
| Carcinogenicity (trinary) | Non-required | 0.6062 | 60.62% |
| Eye corrosion | - | 0.9821 | 98.21% |
| Eye irritation | - | 0.8981 | 89.81% |
| Skin irritation | - | 0.7708 | 77.08% |
| Skin corrosion | - | 0.9438 | 94.38% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5435 | 54.35% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.7250 | 72.50% |
| skin sensitisation | - | 0.8509 | 85.09% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7085 | 70.85% |
| Acute Oral Toxicity (c) | III | 0.6273 | 62.73% |
| Estrogen receptor binding | + | 0.7726 | 77.26% |
| Androgen receptor binding | + | 0.8179 | 81.79% |
| Thyroid receptor binding | + | 0.5148 | 51.48% |
| Glucocorticoid receptor binding | + | 0.5774 | 57.74% |
| Aromatase binding | + | 0.6100 | 61.00% |
| PPAR gamma | + | 0.5976 | 59.76% |
| Honey bee toxicity | - | 0.9170 | 91.70% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5487 | 54.87% |
| Fish aquatic toxicity | + | 0.9768 | 97.68% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.95% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.09% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.25% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.83% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.70% | 86.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 88.64% | 96.90% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.61% | 96.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.32% | 95.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.71% | 97.21% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 85.50% | 89.67% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 85.01% | 93.81% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.83% | 91.19% |
| CHEMBL240 | Q12809 | HERG | 83.42% | 89.76% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.37% | 94.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.60% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.41% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.14% | 90.71% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.34% | 94.80% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.11% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.01% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163192639 |
| LOTUS | LTS0068396 |
| wikiData | Q104938573 |