Np mrd loader

Record Information
Version2.0
Created at2022-05-12 15:19:09 UTC
Updated at2022-05-12 15:19:09 UTC
NP-MRD IDNP0136617
Secondary Accession NumbersNone
Natural Product Identification
Common NameProlyl-Tyrosine
DescriptionProlyl-Tyrosine, also known as p-y dipeptide or pro-tyr, belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Prolyl-Tyrosine is a very strong basic compound (based on its pKa). Prolyl-Tyrosine is a dipeptide composed of proline and tyrosine. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an 'Expected' metabolite. It is an incomplete breakdown product of protein digestion or protein catabolism. Prolyl-Tyrosine was first documented in 1999 (PMID: 10515313). Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis (PMID: 19642587) (PMID: 18819433) (PMID: 15971579).
Structure
Thumb
Synonyms
ValueSource
L-Prolyl-L-tyrosineHMDB
p-Y dipeptideHMDB
Pro-tyrHMDB
Proline tyrosine dipeptideHMDB
Proline-tyrosine dipeptideHMDB
ProlyltyrosineHMDB
PY dipeptideHMDB
L-Prolyl-L-tyrosine monohydrateHMDB
2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-(4-hydroxyphenyl)propanoateGenerator
Prolyl-tyrosineMeSH
Chemical FormulaC14H18N2O4
Average Mass278.3037 Da
Monoisotopic Mass278.12666 Da
IUPAC Name3-(4-hydroxyphenyl)-2-[(pyrrolidin-2-yl)formamido]propanoic acid
Traditional Name3-(4-hydroxyphenyl)-2-(pyrrolidin-2-ylformamido)propanoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C1CCCN1
InChI Identifier
InChI=1S/C14H18N2O4/c17-10-5-3-9(4-6-10)8-12(14(19)20)16-13(18)11-2-1-7-15-11/h3-6,11-12,15,17H,1-2,7-8H2,(H,16,18)(H,19,20)
InChI KeyOIDKVWTWGDWMHY-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentDipeptides
Alternative Parents
Substituents
  • Alpha-dipeptide
  • Tyrosine or derivatives
  • Phenylalanine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Proline or derivatives
  • Alpha-amino acid amide
  • 3-phenylpropanoic-acid
  • Amphetamine or derivatives
  • Alpha-amino acid or derivatives
  • Pyrrolidine carboxylic acid or derivatives
  • Pyrrolidine-2-carboxamide
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Pyrrolidine
  • Amino acid or derivatives
  • Carboxamide group
  • Amino acid
  • Secondary carboxylic acid amide
  • Monocarboxylic acid or derivatives
  • Secondary aliphatic amine
  • Carboxylic acid
  • Azacycle
  • Organoheterocyclic compound
  • Secondary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Amine
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.3ALOGPS
logP-1.8ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)3.49ChemAxon
pKa (Strongest Basic)9.98ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area98.66 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity71.96 m³·mol⁻¹ChemAxon
Polarizability28.82 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0029029
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22395834
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Zherdev VP, Boiko SS, Mesonzhnik NV, Appolonova SA, Rodchenkov GN, Ostrovskaia RU, Gudasheva TA, Seredenin SB: [Experimental pharmacokinetics of the new neurotensine-derived antipsychotic drug dilept]. Eksp Klin Farmakol. 2009 May-Jun;72(3):16-21. [PubMed:19642587 ]
  2. Asmakova LS, Kalinina TS, Ostrovskaya RU, Gudasheva TA, Zaitseva NI, Bondarenko NA, Voronina TA, Seredenin SB: Comparison of antipsychotic activity and discriminative stimulus effects of the novel acylprolyltyrosine containing compound, GZR-123, and sulpiride. Pharmacol Biochem Behav. 1999 Oct;64(2):359-62. doi: 10.1016/s0091-3057(99)00048-9. [PubMed:10515313 ]
  3. Shubenina EB, Kudrin VS, Klodt PM, Pokrovskii AA, Gudasheva TA, Voronina TA, Ostrovskaia RU: [Interstrain differences in the content of excitatory and inhibitory amino acids in the brain of DBA/2J, Balb/c and C57BL/6 mice: characteristics of the effect of a dipeptide antipsychotic drug dilept]. Eksp Klin Farmakol. 2008 Jul-Aug;71(4):7-10. [PubMed:18819433 ]
  4. Gu Y, Zhang J, Wang YB, Li SW, Yang HJ, Luo WX, Xia NS: [Selection of a peptide mimic the neutralization epitope of hepatitis E virus with phage peptide display technology]. Sheng Wu Gong Cheng Xue Bao. 2003 Nov;19(6):680-5. [PubMed:15971579 ]