H-Val-Asp-Phe-Phe-Ala-OH
| Internal ID | 0934a2c8-21c5-43e7-8296-43a7366254fd |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid |
| SMILES (Canonical) | CC(C)C(C(=O)NC(CC(=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) | C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)N |
| InChI | InChI=1S/C30H39N5O8/c1-17(2)25(31)29(41)35-23(16-24(36)37)28(40)34-22(15-20-12-8-5-9-13-20)27(39)33-21(14-19-10-6-4-7-11-19)26(38)32-18(3)30(42)43/h4-13,17-18,21-23,25H,14-16,31H2,1-3H3,(H,32,38)(H,33,39)(H,34,40)(H,35,41)(H,36,37)(H,42,43)/t18-,21-,22-,23-,25-/m0/s1 |
| InChI Key | SGZPJMYSPUDTGE-UVCZDWALSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H39N5O8 |
| Molecular Weight | 597.70 g/mol |
| Exact Mass | 597.27986322 g/mol |
| Topological Polar Surface Area (TPSA) | 217.00 Ų |
| XlogP | -1.40 |
| Atomic LogP (AlogP) | -0.03 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7999 | 79.99% |
| Caco-2 | - | 0.8715 | 87.15% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6800 | 68.00% |
| OATP2B1 inhibitior | - | 0.5636 | 56.36% |
| OATP1B1 inhibitior | + | 0.9430 | 94.30% |
| OATP1B3 inhibitior | + | 0.9335 | 93.35% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9598 | 95.98% |
| P-glycoprotein inhibitior | + | 0.6942 | 69.42% |
| P-glycoprotein substrate | + | 0.5186 | 51.86% |
| CYP3A4 substrate | - | 0.5442 | 54.42% |
| CYP2C9 substrate | - | 0.5943 | 59.43% |
| CYP2D6 substrate | - | 0.8036 | 80.36% |
| CYP3A4 inhibition | - | 0.7466 | 74.66% |
| CYP2C9 inhibition | - | 0.9025 | 90.25% |
| CYP2C19 inhibition | - | 0.9177 | 91.77% |
| CYP2D6 inhibition | - | 0.9398 | 93.98% |
| CYP1A2 inhibition | - | 0.9358 | 93.58% |
| CYP2C8 inhibition | - | 0.9209 | 92.09% |
| CYP inhibitory promiscuity | - | 0.9252 | 92.52% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7018 | 70.18% |
| Carcinogenicity (trinary) | Non-required | 0.6795 | 67.95% |
| Eye corrosion | - | 0.9952 | 99.52% |
| Eye irritation | - | 0.9447 | 94.47% |
| Skin irritation | - | 0.8784 | 87.84% |
| Skin corrosion | - | 0.9737 | 97.37% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4386 | 43.86% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5574 | 55.74% |
| skin sensitisation | - | 0.9232 | 92.32% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6263 | 62.63% |
| Acute Oral Toxicity (c) | III | 0.5888 | 58.88% |
| Estrogen receptor binding | + | 0.7096 | 70.96% |
| Androgen receptor binding | + | 0.6381 | 63.81% |
| Thyroid receptor binding | + | 0.6006 | 60.06% |
| Glucocorticoid receptor binding | + | 0.6622 | 66.22% |
| Aromatase binding | - | 0.5807 | 58.07% |
| PPAR gamma | + | 0.7165 | 71.65% |
| Honey bee toxicity | - | 0.9387 | 93.87% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.8112 | 81.12% |
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 | 99.58% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.44% | 90.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.08% | 83.82% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 97.85% | 90.20% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.45% | 96.09% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 92.78% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.61% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.05% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.13% | 95.50% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 88.03% | 97.23% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 86.84% | 98.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.20% | 93.56% |
| CHEMBL3308 | P55212 | Caspase-6 | 85.85% | 97.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.87% | 91.11% |
| CHEMBL4801 | P29466 | Caspase-1 | 83.81% | 96.85% |
| CHEMBL5028 | O14672 | ADAM10 | 82.48% | 97.50% |
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 | 10031455 |
| LOTUS | LTS0260688 |
| wikiData | Q105252736 |