isovaleryl-Tyr-Val-D-Tyr-al
| Internal ID | 50e18271-9f99-47ee-8e82-118e4553a9fd |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(3-methylbutanoylamino)propanoyl]amino]-N-[(2R)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-3-methylbutanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H37N3O6/c1-17(2)13-25(35)30-24(15-20-7-11-23(34)12-8-20)27(36)31-26(18(3)4)28(37)29-21(16-32)14-19-5-9-22(33)10-6-19/h5-12,16-18,21,24,26,33-34H,13-15H2,1-4H3,(H,29,37)(H,30,35)(H,31,36)/t21-,24+,26+/m1/s1 |
| InChI Key | OSMJFYFZOAVCNP-DSBYRVASSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H37N3O6 |
| Molecular Weight | 511.60 g/mol |
| Exact Mass | 511.26823591 g/mol |
| Topological Polar Surface Area (TPSA) | 145.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 2.24 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9839 | 98.39% |
| Caco-2 | - | 0.8781 | 87.81% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8344 | 83.44% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8710 | 87.10% |
| OATP1B3 inhibitior | + | 0.9320 | 93.20% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9149 | 91.49% |
| BSEP inhibitior | + | 0.9373 | 93.73% |
| P-glycoprotein inhibitior | + | 0.6614 | 66.14% |
| P-glycoprotein substrate | + | 0.7238 | 72.38% |
| CYP3A4 substrate | + | 0.5388 | 53.88% |
| CYP2C9 substrate | - | 0.5764 | 57.64% |
| CYP2D6 substrate | - | 0.8024 | 80.24% |
| CYP3A4 inhibition | - | 0.6828 | 68.28% |
| CYP2C9 inhibition | - | 0.8115 | 81.15% |
| CYP2C19 inhibition | - | 0.7026 | 70.26% |
| CYP2D6 inhibition | - | 0.8717 | 87.17% |
| CYP1A2 inhibition | - | 0.9194 | 91.94% |
| CYP2C8 inhibition | - | 0.6432 | 64.32% |
| CYP inhibitory promiscuity | - | 0.8973 | 89.73% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7665 | 76.65% |
| Carcinogenicity (trinary) | Non-required | 0.6772 | 67.72% |
| Eye corrosion | - | 0.9940 | 99.40% |
| Eye irritation | - | 0.9548 | 95.48% |
| Skin irritation | - | 0.8503 | 85.03% |
| Skin corrosion | - | 0.9615 | 96.15% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6604 | 66.04% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5681 | 56.81% |
| skin sensitisation | - | 0.9155 | 91.55% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5561 | 55.61% |
| Acute Oral Toxicity (c) | III | 0.6799 | 67.99% |
| Estrogen receptor binding | + | 0.6285 | 62.85% |
| Androgen receptor binding | + | 0.7709 | 77.09% |
| Thyroid receptor binding | - | 0.5188 | 51.88% |
| Glucocorticoid receptor binding | + | 0.6524 | 65.24% |
| Aromatase binding | - | 0.5149 | 51.49% |
| PPAR gamma | + | 0.7073 | 70.73% |
| Honey bee toxicity | - | 0.9214 | 92.14% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9393 | 93.93% |
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 | 99.65% | 98.95% |
| CHEMBL4072 | P07858 | Cathepsin B | 99.18% | 93.67% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.76% | 96.61% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 97.23% | 90.24% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.06% | 94.45% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 95.64% | 97.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.55% | 99.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 93.53% | 90.20% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 93.40% | 100.00% |
| CHEMBL4801 | P29466 | Caspase-1 | 92.29% | 96.85% |
| CHEMBL3891 | P07384 | Calpain 1 | 91.21% | 93.04% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 90.62% | 89.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.50% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.34% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.07% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.76% | 90.71% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 88.27% | 93.10% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.85% | 90.00% |
| CHEMBL4973 | P43004 | Excitatory amino acid transporter 2 | 86.05% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.64% | 96.09% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 85.43% | 100.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.79% | 90.93% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.03% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.01% | 93.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.30% | 97.21% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.14% | 95.89% |
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 | 11762965 |
| LOTUS | LTS0211116 |
| wikiData | Q105199109 |