Unk-D-Ala-D-Tyr-OH
| Internal ID | 8ca2e19c-bd07-4984-9df6-76c29b6bdfd4 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | (2R,7S)-2-[[(2R)-1-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-7-hydroxy-4-oxooctanoic acid |
| SMILES (Canonical) | CC(CCC(=O)CC(C(=O)O)NC(C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)O |
| SMILES (Isomeric) | C[C@@H](CCC(=O)C[C@H](C(=O)O)N[C@H](C)C(=O)N[C@H](CC1=CC=C(C=C1)O)C(=O)O)O |
| InChI | InChI=1S/C20H28N2O8/c1-11(23)3-6-15(25)10-17(20(29)30)21-12(2)18(26)22-16(19(27)28)9-13-4-7-14(24)8-5-13/h4-5,7-8,11-12,16-17,21,23-24H,3,6,9-10H2,1-2H3,(H,22,26)(H,27,28)(H,29,30)/t11-,12+,16+,17+/m0/s1 |
| InChI Key | VOFCPUVKMIAYMR-JQHQGBHXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28N2O8 |
| Molecular Weight | 424.40 g/mol |
| Exact Mass | 424.18456586 g/mol |
| Topological Polar Surface Area (TPSA) | 173.00 Ų |
| XlogP | -2.20 |
| Atomic LogP (AlogP) | 0.06 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8501 | 85.01% |
| Caco-2 | - | 0.9265 | 92.65% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.8571 | 85.71% |
| Subcellular localzation | Mitochondria | 0.8552 | 85.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8711 | 87.11% |
| OATP1B3 inhibitior | + | 0.9383 | 93.83% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8572 | 85.72% |
| BSEP inhibitior | - | 0.7297 | 72.97% |
| P-glycoprotein inhibitior | - | 0.7773 | 77.73% |
| P-glycoprotein substrate | + | 0.5705 | 57.05% |
| CYP3A4 substrate | + | 0.5372 | 53.72% |
| CYP2C9 substrate | - | 0.8022 | 80.22% |
| CYP2D6 substrate | - | 0.7664 | 76.64% |
| CYP3A4 inhibition | - | 0.9360 | 93.60% |
| CYP2C9 inhibition | - | 0.8875 | 88.75% |
| CYP2C19 inhibition | - | 0.8440 | 84.40% |
| CYP2D6 inhibition | - | 0.8897 | 88.97% |
| CYP1A2 inhibition | - | 0.9085 | 90.85% |
| CYP2C8 inhibition | - | 0.7404 | 74.04% |
| CYP inhibitory promiscuity | - | 0.9287 | 92.87% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8811 | 88.11% |
| Carcinogenicity (trinary) | Non-required | 0.6975 | 69.75% |
| Eye corrosion | - | 0.9939 | 99.39% |
| Eye irritation | - | 0.9812 | 98.12% |
| Skin irritation | - | 0.8299 | 82.99% |
| Skin corrosion | - | 0.9512 | 95.12% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3666 | 36.66% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5697 | 56.97% |
| skin sensitisation | - | 0.9067 | 90.67% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8281 | 82.81% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6462 | 64.62% |
| Acute Oral Toxicity (c) | III | 0.7558 | 75.58% |
| Estrogen receptor binding | - | 0.5796 | 57.96% |
| Androgen receptor binding | + | 0.5857 | 58.57% |
| Thyroid receptor binding | - | 0.6047 | 60.47% |
| Glucocorticoid receptor binding | + | 0.6315 | 63.15% |
| Aromatase binding | - | 0.6181 | 61.81% |
| PPAR gamma | - | 0.5862 | 58.62% |
| Honey bee toxicity | - | 0.9049 | 90.49% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | + | 0.9045 | 90.45% |
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 | 99.42% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.84% | 90.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 96.22% | 100.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 95.43% | 90.20% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.41% | 99.17% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 93.17% | 97.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.71% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.22% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.21% | 98.75% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 87.88% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.56% | 90.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.35% | 93.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 84.28% | 92.29% |
| CHEMBL3308 | P55212 | Caspase-6 | 83.47% | 97.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.17% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.83% | 91.11% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.38% | 85.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.29% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.05% | 94.45% |
| CHEMBL1907588 | P02708 | Acetylcholine receptor; alpha1/beta1/delta/gamma | 81.89% | 98.33% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 81.88% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.83% | 95.89% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.82% | 93.10% |
| CHEMBL1944 | P08473 | Neprilysin | 80.62% | 92.63% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.24% | 100.00% |
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 | 163007367 |
| LOTUS | LTS0100305 |
| wikiData | Q105290149 |