Cys-Phe-Phe-Gly
| Internal ID | 93aad4b9-17cf-495d-8dad-1f513227adf4 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid |
| SMILES (Canonical) | C1=CC=C(C=C1)CC(C(=O)NCC(=O)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CS)N |
| SMILES (Isomeric) | C1=CC=C(C=C1)C[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CS)N |
| InChI | InChI=1S/C23H28N4O5S/c24-17(14-33)21(30)26-19(12-16-9-5-2-6-10-16)23(32)27-18(22(31)25-13-20(28)29)11-15-7-3-1-4-8-15/h1-10,17-19,33H,11-14,24H2,(H,25,31)(H,26,30)(H,27,32)(H,28,29)/t17-,18-,19-/m0/s1 |
| InChI Key | BQWNEMPMDFSLCY-FHWLQOOXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H28N4O5S |
| Molecular Weight | 472.60 g/mol |
| Exact Mass | 472.17804118 g/mol |
| Topological Polar Surface Area (TPSA) | 152.00 Ų |
| XlogP | -1.50 |
| Atomic LogP (AlogP) | -0.10 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 12 |
| CFFG |
| L-Cys-L-Phe-L-Phe-Gly |
| C-F-F-G |
| CHEBI:73460 |
| L-cysteinyl-L-phenylalanyl-L-phenylalanylglycine |
| Q27140545 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6200 | 62.00% |
| Caco-2 | - | 0.8966 | 89.66% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.5586 | 55.86% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9478 | 94.78% |
| OATP1B3 inhibitior | + | 0.9448 | 94.48% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.5604 | 56.04% |
| P-glycoprotein inhibitior | - | 0.5428 | 54.28% |
| P-glycoprotein substrate | - | 0.7113 | 71.13% |
| CYP3A4 substrate | - | 0.5936 | 59.36% |
| CYP2C9 substrate | - | 0.6198 | 61.98% |
| CYP2D6 substrate | - | 0.7825 | 78.25% |
| CYP3A4 inhibition | - | 0.7733 | 77.33% |
| CYP2C9 inhibition | - | 0.9008 | 90.08% |
| CYP2C19 inhibition | - | 0.9280 | 92.80% |
| CYP2D6 inhibition | - | 0.8503 | 85.03% |
| CYP1A2 inhibition | - | 0.9480 | 94.80% |
| CYP2C8 inhibition | - | 0.8079 | 80.79% |
| CYP inhibitory promiscuity | - | 0.9315 | 93.15% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.7343 | 73.43% |
| Eye corrosion | - | 0.9942 | 99.42% |
| Eye irritation | - | 0.9877 | 98.77% |
| Skin irritation | - | 0.8182 | 81.82% |
| Skin corrosion | - | 0.9691 | 96.91% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3597 | 35.97% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.6588 | 65.88% |
| skin sensitisation | - | 0.9136 | 91.36% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.8174 | 81.74% |
| Acute Oral Toxicity (c) | III | 0.6885 | 68.85% |
| Estrogen receptor binding | + | 0.6118 | 61.18% |
| Androgen receptor binding | + | 0.5405 | 54.05% |
| Thyroid receptor binding | - | 0.5880 | 58.80% |
| Glucocorticoid receptor binding | - | 0.5074 | 50.74% |
| Aromatase binding | - | 0.6591 | 65.91% |
| PPAR gamma | + | 0.6574 | 65.74% |
| Honey bee toxicity | - | 0.9387 | 93.87% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.7434 | 74.34% |
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 | 99.38% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.98% | 90.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.60% | 83.82% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 96.47% | 90.20% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.23% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.53% | 95.50% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.10% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.79% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.79% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.09% | 97.21% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 87.65% | 96.67% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 86.90% | 98.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.77% | 91.11% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 86.22% | 89.33% |
| CHEMBL3891 | P07384 | Calpain 1 | 84.49% | 93.04% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.33% | 96.95% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 83.25% | 98.89% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.89% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.91% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.61% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 71464679 |
| LOTUS | LTS0200655 |
| wikiData | Q27140545 |