(2S,3E)-2-[[(2S)-2-acetamido-3-[(4R)-4-aminocyclohex-2-en-1-ylidene]propanoyl]amino]-3-[(4R)-4-acetamidocyclohex-2-en-1-ylidene]propanoic acid
| Internal ID | 43e99022-8b8c-4985-beb8-3d8706b2aeb8 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | (2S,3E)-2-[[(2S)-2-acetamido-3-[(4R)-4-aminocyclohex-2-en-1-ylidene]propanoyl]amino]-3-[(4R)-4-acetamidocyclohex-2-en-1-ylidene]propanoic acid |
| SMILES (Canonical) | CC(=O)NC1CCC(=CC(C(=O)O)NC(=O)C(C=C2CCC(C=C2)N)NC(=O)C)C=C1 |
| SMILES (Isomeric) | CC(=O)N[C@@H]1CC/C(=C\[C@@H](C(=O)O)NC(=O)[C@H](C=C2CC[C@H](C=C2)N)NC(=O)C)/C=C1 |
| InChI | InChI=1S/C22H30N4O5/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/h3,5,7,9,11-12,17-20H,4,6,8,10,23H2,1-2H3,(H,24,27)(H,25,28)(H,26,29)(H,30,31)/b15-11?,16-12-/t17-,18-,19-,20-/m0/s1 |
| InChI Key | ZKDJPRDXYUPPEK-CCZNUZNUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30N4O5 |
| Molecular Weight | 430.50 g/mol |
| Exact Mass | 430.22162007 g/mol |
| Topological Polar Surface Area (TPSA) | 151.00 Ų |
| XlogP | -2.70 |
| Atomic LogP (AlogP) | 0.45 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of (2S,3E)-2-[[(2S)-2-acetamido-3-[(4R)-4-aminocyclohex-2-en-1-ylidene]propanoyl]amino]-3-[(4R)-4-acetamidocyclohex-2-en-1-ylidene]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/e3e43fa0-8551-11ee-b997-e3ff569fa071.jpg "2D Structure of (2S,3E)-2-[[(2S)-2-acetamido-3-[(4R)-4-aminocyclohex-2-en-1-ylidene]propanoyl]amino]-3-[(4R)-4-acetamidocyclohex-2-en-1-ylidene]propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7733 | 77.33% |
| Caco-2 | - | 0.9110 | 91.10% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5936 | 59.36% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.9066 | 90.66% |
| OATP1B3 inhibitior | + | 0.9433 | 94.33% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9572 | 95.72% |
| BSEP inhibitior | + | 0.7392 | 73.92% |
| P-glycoprotein inhibitior | - | 0.5175 | 51.75% |
| P-glycoprotein substrate | + | 0.6541 | 65.41% |
| CYP3A4 substrate | + | 0.5539 | 55.39% |
| CYP2C9 substrate | - | 0.6173 | 61.73% |
| CYP2D6 substrate | - | 0.8236 | 82.36% |
| CYP3A4 inhibition | - | 0.8210 | 82.10% |
| CYP2C9 inhibition | - | 0.8309 | 83.09% |
| CYP2C19 inhibition | - | 0.8737 | 87.37% |
| CYP2D6 inhibition | - | 0.9263 | 92.63% |
| CYP1A2 inhibition | - | 0.9200 | 92.00% |
| CYP2C8 inhibition | - | 0.7150 | 71.50% |
| CYP inhibitory promiscuity | - | 0.9260 | 92.60% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.5838 | 58.38% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.9872 | 98.72% |
| Skin irritation | - | 0.8121 | 81.21% |
| Skin corrosion | - | 0.9160 | 91.60% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4044 | 40.44% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.5800 | 58.00% |
| skin sensitisation | - | 0.8861 | 88.61% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6133 | 61.33% |
| Acute Oral Toxicity (c) | III | 0.6217 | 62.17% |
| Estrogen receptor binding | + | 0.5415 | 54.15% |
| Androgen receptor binding | + | 0.5361 | 53.61% |
| Thyroid receptor binding | - | 0.5302 | 53.02% |
| Glucocorticoid receptor binding | + | 0.6044 | 60.44% |
| Aromatase binding | - | 0.4826 | 48.26% |
| PPAR gamma | + | 0.5662 | 56.62% |
| Honey bee toxicity | - | 0.8804 | 88.04% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.8480 | 84.80% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.03% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.02% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.65% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.92% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.76% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.83% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.47% | 93.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.26% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.69% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.19% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.70% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.51% | 94.45% |
| CHEMBL5028 | O14672 | ADAM10 | 83.75% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.13% | 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 | 162967464 |
| LOTUS | LTS0180679 |
| wikiData | Q105378382 |