2-[[2-Acetamido-3-(4-aminocyclohex-2-en-1-ylidene)propanoyl]amino]-3-(4-acetamidocyclohexylidene)propanoic acid
| Internal ID | 77cde417-e568-4aaf-aaa9-2c1827b8cd2c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | 2-[[2-acetamido-3-(4-aminocyclohex-2-en-1-ylidene)propanoyl]amino]-3-(4-acetamidocyclohexylidene)propanoic acid |
| SMILES (Canonical) | CC(=O)NC1CCC(=CC(C(=O)O)NC(=O)C(C=C2CCC(C=C2)N)NC(=O)C)CC1 |
| SMILES (Isomeric) | CC(=O)NC1CCC(=CC(C(=O)O)NC(=O)C(C=C2CCC(C=C2)N)NC(=O)C)CC1 |
| InChI | InChI=1S/C22H32N4O5/c1-13(27)24-18-9-5-16(6-10-18)12-20(22(30)31)26-21(29)19(25-14(2)28)11-15-3-7-17(23)8-4-15/h3,7,11-12,17-20H,4-6,8-10,23H2,1-2H3,(H,24,27)(H,25,28)(H,26,29)(H,30,31) |
| InChI Key | BZYYTAOQKTUZST-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32N4O5 |
| Molecular Weight | 432.50 g/mol |
| Exact Mass | 432.23727013 g/mol |
| Topological Polar Surface Area (TPSA) | 151.00 Ų |
| XlogP | -2.70 |
| Atomic LogP (AlogP) | 0.67 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 2-[[2-Acetamido-3-(4-aminocyclohex-2-en-1-ylidene)propanoyl]amino]-3-(4-acetamidocyclohexylidene)propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/36ecbfd0-85ae-11ee-a27f-e13a2a9d72c8.jpg "2D Structure of 2-[[2-Acetamido-3-(4-aminocyclohex-2-en-1-ylidene)propanoyl]amino]-3-(4-acetamidocyclohexylidene)propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8098 | 80.98% |
| Caco-2 | - | 0.9144 | 91.44% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7105 | 71.05% |
| OATP2B1 inhibitior | - | 0.8596 | 85.96% |
| OATP1B1 inhibitior | + | 0.8908 | 89.08% |
| OATP1B3 inhibitior | + | 0.9391 | 93.91% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9572 | 95.72% |
| BSEP inhibitior | + | 0.5980 | 59.80% |
| P-glycoprotein inhibitior | - | 0.5241 | 52.41% |
| P-glycoprotein substrate | + | 0.6649 | 66.49% |
| CYP3A4 substrate | + | 0.5624 | 56.24% |
| CYP2C9 substrate | - | 0.6173 | 61.73% |
| CYP2D6 substrate | - | 0.8236 | 82.36% |
| CYP3A4 inhibition | - | 0.8053 | 80.53% |
| CYP2C9 inhibition | - | 0.8443 | 84.43% |
| CYP2C19 inhibition | - | 0.8889 | 88.89% |
| CYP2D6 inhibition | - | 0.9285 | 92.85% |
| CYP1A2 inhibition | - | 0.9441 | 94.41% |
| CYP2C8 inhibition | - | 0.7880 | 78.80% |
| CYP inhibitory promiscuity | - | 0.9477 | 94.77% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5856 | 58.56% |
| Eye corrosion | - | 0.9805 | 98.05% |
| Eye irritation | - | 0.9854 | 98.54% |
| Skin irritation | - | 0.7986 | 79.86% |
| Skin corrosion | - | 0.9368 | 93.68% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5523 | 55.23% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.5800 | 58.00% |
| skin sensitisation | - | 0.8845 | 88.45% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.6299 | 62.99% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6968 | 69.68% |
| Acute Oral Toxicity (c) | III | 0.6632 | 66.32% |
| Estrogen receptor binding | - | 0.4816 | 48.16% |
| Androgen receptor binding | + | 0.5720 | 57.20% |
| Thyroid receptor binding | - | 0.5766 | 57.66% |
| Glucocorticoid receptor binding | + | 0.5597 | 55.97% |
| Aromatase binding | + | 0.5523 | 55.23% |
| PPAR gamma | - | 0.5384 | 53.84% |
| Honey bee toxicity | - | 0.8582 | 85.82% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9648 | 96.48% |
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 | 99.38% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.97% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.85% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.70% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.63% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.99% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.15% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.09% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.79% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.89% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.38% | 97.09% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 84.82% | 89.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.36% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 82.39% | 97.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.89% | 89.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.91% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73836230 |
| LOTUS | LTS0246494 |
| wikiData | Q103817191 |