isovaleryl-DL-Phe-DL-Val-DL-Phe-ol
| Internal ID | d2e6ac37-e205-4751-af13-de59c731c03b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | N-(1-hydroxy-3-phenylpropan-2-yl)-3-methyl-2-[[2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]butanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H39N3O4/c1-19(2)15-25(33)30-24(17-22-13-9-6-10-14-22)27(34)31-26(20(3)4)28(35)29-23(18-32)16-21-11-7-5-8-12-21/h5-14,19-20,23-24,26,32H,15-18H2,1-4H3,(H,29,35)(H,30,33)(H,31,34) |
| InChI Key | OAVSVIJLWLCLNU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H39N3O4 |
| Molecular Weight | 481.60 g/mol |
| Exact Mass | 481.29405673 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 2.62 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9739 | 97.39% |
| Caco-2 | - | 0.8470 | 84.70% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8076 | 80.76% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9044 | 90.44% |
| OATP1B3 inhibitior | + | 0.9229 | 92.29% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8899 | 88.99% |
| BSEP inhibitior | + | 0.8392 | 83.92% |
| P-glycoprotein inhibitior | + | 0.6410 | 64.10% |
| P-glycoprotein substrate | + | 0.5176 | 51.76% |
| CYP3A4 substrate | + | 0.5091 | 50.91% |
| CYP2C9 substrate | + | 0.6084 | 60.84% |
| CYP2D6 substrate | - | 0.8254 | 82.54% |
| CYP3A4 inhibition | + | 0.6597 | 65.97% |
| CYP2C9 inhibition | - | 0.8429 | 84.29% |
| CYP2C19 inhibition | - | 0.8112 | 81.12% |
| CYP2D6 inhibition | - | 0.8557 | 85.57% |
| CYP1A2 inhibition | - | 0.9377 | 93.77% |
| CYP2C8 inhibition | - | 0.8854 | 88.54% |
| CYP inhibitory promiscuity | - | 0.9224 | 92.24% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7120 | 71.20% |
| Carcinogenicity (trinary) | Non-required | 0.7192 | 71.92% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9746 | 97.46% |
| Skin irritation | - | 0.8625 | 86.25% |
| Skin corrosion | - | 0.9667 | 96.67% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6810 | 68.10% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.6238 | 62.38% |
| skin sensitisation | - | 0.9245 | 92.45% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.6147 | 61.47% |
| Acute Oral Toxicity (c) | III | 0.6649 | 66.49% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | + | 0.5814 | 58.14% |
| Thyroid receptor binding | - | 0.5901 | 59.01% |
| Glucocorticoid receptor binding | + | 0.5519 | 55.19% |
| Aromatase binding | - | 0.6039 | 60.39% |
| PPAR gamma | + | 0.6648 | 66.48% |
| Honey bee toxicity | - | 0.9639 | 96.39% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9080 | 90.80% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.76% | 98.95% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 96.24% | 90.20% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.24% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.24% | 99.17% |
| CHEMBL4072 | P07858 | Cathepsin B | 90.65% | 93.67% |
| CHEMBL3837 | P07711 | Cathepsin L | 90.10% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.89% | 95.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.67% | 100.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 89.49% | 97.23% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 88.97% | 89.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.08% | 95.50% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 86.24% | 98.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.45% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.21% | 98.75% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 83.88% | 96.67% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.60% | 91.11% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 83.19% | 93.89% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.03% | 97.21% |
| CHEMBL3308 | P55212 | Caspase-6 | 81.22% | 97.56% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.21% | 90.24% |
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 | 162814364 |
| LOTUS | LTS0159205 |
| wikiData | Q104193192 |