H-Ile-Glu-Phe-Phe-Ala-OH
| Internal ID | 18906465-d913-41b4-9d6a-ae7aac97a3f5 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | (4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid |
| SMILES (Canonical) | CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(C)C(=O)O)N |
| SMILES (Isomeric) | CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](C)C(=O)O)N |
| InChI | InChI=1S/C32H43N5O8/c1-4-19(2)27(33)31(43)35-23(15-16-26(38)39)28(40)36-25(18-22-13-9-6-10-14-22)30(42)37-24(17-21-11-7-5-8-12-21)29(41)34-20(3)32(44)45/h5-14,19-20,23-25,27H,4,15-18,33H2,1-3H3,(H,34,41)(H,35,43)(H,36,40)(H,37,42)(H,38,39)(H,44,45)/t19-,20-,23-,24-,25-,27-/m0/s1 |
| InChI Key | XGYSJSNZTDADNM-GFRGYEAHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H43N5O8 |
| Molecular Weight | 625.70 g/mol |
| Exact Mass | 625.31116335 g/mol |
| Topological Polar Surface Area (TPSA) | 217.00 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | 0.75 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8513 | 85.13% |
| Caco-2 | - | 0.8975 | 89.75% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6528 | 65.28% |
| OATP2B1 inhibitior | + | 0.5752 | 57.52% |
| OATP1B1 inhibitior | + | 0.9086 | 90.86% |
| OATP1B3 inhibitior | + | 0.9421 | 94.21% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9072 | 90.72% |
| BSEP inhibitior | + | 0.9582 | 95.82% |
| P-glycoprotein inhibitior | + | 0.7344 | 73.44% |
| P-glycoprotein substrate | + | 0.6614 | 66.14% |
| CYP3A4 substrate | - | 0.5092 | 50.92% |
| CYP2C9 substrate | - | 0.5943 | 59.43% |
| CYP2D6 substrate | - | 0.8036 | 80.36% |
| CYP3A4 inhibition | - | 0.5327 | 53.27% |
| CYP2C9 inhibition | - | 0.8834 | 88.34% |
| CYP2C19 inhibition | - | 0.7449 | 74.49% |
| CYP2D6 inhibition | - | 0.8608 | 86.08% |
| CYP1A2 inhibition | - | 0.9376 | 93.76% |
| CYP2C8 inhibition | - | 0.8679 | 86.79% |
| CYP inhibitory promiscuity | - | 0.8952 | 89.52% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7511 | 75.11% |
| Carcinogenicity (trinary) | Non-required | 0.6658 | 66.58% |
| Eye corrosion | - | 0.9954 | 99.54% |
| Eye irritation | - | 0.9432 | 94.32% |
| Skin irritation | - | 0.8717 | 87.17% |
| Skin corrosion | - | 0.9328 | 93.28% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4256 | 42.56% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.5181 | 51.81% |
| skin sensitisation | - | 0.9339 | 93.39% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.8398 | 83.98% |
| Acute Oral Toxicity (c) | III | 0.6536 | 65.36% |
| Estrogen receptor binding | + | 0.7718 | 77.18% |
| Androgen receptor binding | + | 0.6017 | 60.17% |
| Thyroid receptor binding | + | 0.6011 | 60.11% |
| Glucocorticoid receptor binding | + | 0.6634 | 66.34% |
| Aromatase binding | - | 0.5167 | 51.67% |
| PPAR gamma | + | 0.7563 | 75.63% |
| Honey bee toxicity | - | 0.9329 | 93.29% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.8975 | 89.75% |
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 | 99.56% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.51% | 90.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 97.28% | 90.20% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.65% | 96.09% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 95.42% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.61% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.16% | 99.17% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 92.41% | 97.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.01% | 93.56% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 90.44% | 98.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.04% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.45% | 95.50% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 86.63% | 100.00% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 84.36% | 98.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.68% | 94.73% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.41% | 93.00% |
| CHEMBL3837 | P07711 | Cathepsin L | 80.95% | 96.61% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.47% | 96.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 80.29% | 97.64% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 11764546 |
| LOTUS | LTS0177330 |
| wikiData | Q105327932 |