Acetic acid, (Z)-
| Internal ID | f2518eae-775a-424b-a88a-4f6dac1a5337 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | ethyl (2E)-2-(3-ethyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene)acetate |
| SMILES (Canonical) | CCN1C(=CC(=O)OCC)SC(C1=O)N2CCCCC2 |
| SMILES (Isomeric) | CCN1/C(=C\C(=O)OCC)/SC(C1=O)N2CCCCC2 |
| InChI | InChI=1S/C14H22N2O3S/c1-3-16-11(10-12(17)19-4-2)20-14(13(16)18)15-8-6-5-7-9-15/h10,14H,3-9H2,1-2H3/b11-10+ |
| InChI Key | UAXYBJSAPFTPNB-ZHACJKMWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H22N2O3S |
| Molecular Weight | 298.40 g/mol |
| Exact Mass | 298.13511374 g/mol |
| Topological Polar Surface Area (TPSA) | 75.20 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.80 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| Probilin; Secrebil; W 3699 |
| C14-H22-N2-O3-S |
| NSC300622 |
| Probkin (TN) |
| Acetic acid, (Z)- |
| Piprozolin (USAN/INN) |
| .DELTA.2,.alpha.-Thiazolidineacetic acid, 3-ethyl-4-oxo-5-piperidino-, ethyl ester |
| [3-Ethyl-4-oxo-5-(1-piperidinyl)-2-thiazolidinylidene]acetic acid ethyl ester |
| 3-ethyl-4-oxo-5-piperidino-delta-2,alpha-thiazolidineacetic acid ethyl ester |
| D05489 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9566 | 95.66% |
| Caco-2 | + | 0.7876 | 78.76% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7412 | 74.12% |
| OATP2B1 inhibitior | - | 0.8549 | 85.49% |
| OATP1B1 inhibitior | + | 0.9408 | 94.08% |
| OATP1B3 inhibitior | + | 0.9338 | 93.38% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.5469 | 54.69% |
| P-glycoprotein inhibitior | - | 0.9178 | 91.78% |
| P-glycoprotein substrate | - | 0.9011 | 90.11% |
| CYP3A4 substrate | + | 0.5353 | 53.53% |
| CYP2C9 substrate | - | 0.8087 | 80.87% |
| CYP2D6 substrate | - | 0.8959 | 89.59% |
| CYP3A4 inhibition | - | 0.8960 | 89.60% |
| CYP2C9 inhibition | - | 0.6272 | 62.72% |
| CYP2C19 inhibition | + | 0.6752 | 67.52% |
| CYP2D6 inhibition | - | 0.9061 | 90.61% |
| CYP1A2 inhibition | - | 0.5369 | 53.69% |
| CYP2C8 inhibition | - | 0.9407 | 94.07% |
| CYP inhibitory promiscuity | + | 0.7323 | 73.23% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6119 | 61.19% |
| Eye corrosion | - | 0.9820 | 98.20% |
| Eye irritation | - | 0.7923 | 79.23% |
| Skin irritation | - | 0.7623 | 76.23% |
| Skin corrosion | - | 0.9196 | 91.96% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6597 | 65.97% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6319 | 63.19% |
| skin sensitisation | - | 0.8257 | 82.57% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7625 | 76.25% |
| Acute Oral Toxicity (c) | III | 0.8100 | 81.00% |
| Estrogen receptor binding | - | 0.6025 | 60.25% |
| Androgen receptor binding | - | 0.5409 | 54.09% |
| Thyroid receptor binding | - | 0.5862 | 58.62% |
| Glucocorticoid receptor binding | + | 0.6108 | 61.08% |
| Aromatase binding | - | 0.7668 | 76.68% |
| PPAR gamma | - | 0.6335 | 63.35% |
| Honey bee toxicity | - | 0.9199 | 91.99% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9580 | 95.80% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.50% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.31% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.98% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.51% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.81% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.37% | 96.38% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.22% | 93.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.39% | 94.45% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 85.35% | 99.29% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.85% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.78% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.20% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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