H-Val-Glu-Phe-Phe-Thr-OH
| Internal ID | 3ba9385b-9a03-4340-ad43-9d1cf9dd873d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H43N5O9/c1-18(2)26(33)31(44)34-22(14-15-25(39)40)28(41)35-23(16-20-10-6-4-7-11-20)29(42)36-24(17-21-12-8-5-9-13-21)30(43)37-27(19(3)38)32(45)46/h4-13,18-19,22-24,26-27,38H,14-17,33H2,1-3H3,(H,34,44)(H,35,41)(H,36,42)(H,37,43)(H,39,40)(H,45,46)/t19-,22+,23+,24+,26+,27+/m1/s1 |
| InChI Key | XQJAFXFPOWTGRF-HTXJHOJESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H43N5O9 |
| Molecular Weight | 641.70 g/mol |
| Exact Mass | 641.30607797 g/mol |
| Topological Polar Surface Area (TPSA) | 237.00 Ų |
| XlogP | -1.80 |
| Atomic LogP (AlogP) | -0.28 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6531 | 65.31% |
| Caco-2 | - | 0.8984 | 89.84% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7158 | 71.58% |
| OATP2B1 inhibitior | + | 0.5732 | 57.32% |
| OATP1B1 inhibitior | + | 0.9225 | 92.25% |
| OATP1B3 inhibitior | + | 0.9395 | 93.95% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9072 | 90.72% |
| BSEP inhibitior | + | 0.9222 | 92.22% |
| P-glycoprotein inhibitior | + | 0.6941 | 69.41% |
| P-glycoprotein substrate | + | 0.5652 | 56.52% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.5956 | 59.56% |
| CYP2D6 substrate | - | 0.7865 | 78.65% |
| CYP3A4 inhibition | - | 0.5780 | 57.80% |
| CYP2C9 inhibition | - | 0.8834 | 88.34% |
| CYP2C19 inhibition | - | 0.8367 | 83.67% |
| CYP2D6 inhibition | - | 0.8834 | 88.34% |
| CYP1A2 inhibition | - | 0.9322 | 93.22% |
| CYP2C8 inhibition | - | 0.8971 | 89.71% |
| CYP inhibitory promiscuity | - | 0.8421 | 84.21% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8322 | 83.22% |
| Carcinogenicity (trinary) | Non-required | 0.6815 | 68.15% |
| Eye corrosion | - | 0.9950 | 99.50% |
| Eye irritation | - | 0.9384 | 93.84% |
| Skin irritation | - | 0.8596 | 85.96% |
| Skin corrosion | - | 0.9399 | 93.99% |
| Ames mutagenesis | - | 0.9000 | 90.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6725 | 67.25% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.5251 | 52.51% |
| skin sensitisation | - | 0.9315 | 93.15% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7126 | 71.26% |
| Acute Oral Toxicity (c) | III | 0.6833 | 68.33% |
| Estrogen receptor binding | + | 0.7586 | 75.86% |
| Androgen receptor binding | + | 0.6077 | 60.77% |
| Thyroid receptor binding | + | 0.5914 | 59.14% |
| Glucocorticoid receptor binding | + | 0.6492 | 64.92% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.7354 | 73.54% |
| Honey bee toxicity | - | 0.9354 | 93.54% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | - | 0.3695 | 36.95% |
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 | 99.87% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.63% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.37% | 90.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 97.14% | 90.20% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.25% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.35% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 91.69% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.90% | 95.56% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 90.90% | 98.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.27% | 93.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.97% | 95.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.03% | 91.11% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 84.70% | 100.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 83.50% | 97.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.60% | 94.45% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 80.57% | 98.89% |
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 | 10579995 |
| LOTUS | LTS0116902 |
| wikiData | Q105339742 |