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Record Information
Version2.0
Created at2022-09-02 22:48:46 UTC
Updated at2022-09-02 22:48:46 UTC
NP-MRD IDNP0164016
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2s,3r)-3-hydroxy-n-({[(3s)-3-hydroxy-1-(4-hydroxyphenyl)-5-methoxy-5-oxopentan-2-yl]-c-hydroxycarbonimidoyl}methyl)-2-[(4-methoxyphenyl)formamido]butanimidic acid
Description(2S,3R)-3-hydroxy-N-({[(3S)-3-hydroxy-1-(4-hydroxyphenyl)-5-methoxy-5-oxopentan-2-yl]-C-hydroxycarbonimidoyl}methyl)-2-[(4-methoxyphenyl)formamido]butanimidic acid belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. (2s,3r)-3-hydroxy-n-({[(3s)-3-hydroxy-1-(4-hydroxyphenyl)-5-methoxy-5-oxopentan-2-yl]-c-hydroxycarbonimidoyl}methyl)-2-[(4-methoxyphenyl)formamido]butanimidic acid is found in Physarum melleum. Based on a literature review very few articles have been published on (2S,3R)-3-hydroxy-N-({[(3S)-3-hydroxy-1-(4-hydroxyphenyl)-5-methoxy-5-oxopentan-2-yl]-C-hydroxycarbonimidoyl}methyl)-2-[(4-methoxyphenyl)formamido]butanimidic acid.
Structure
Thumb
Synonyms
ValueSource
(2S,3R)-3-Hydroxy-N-({[(3S)-3-hydroxy-1-(4-hydroxyphenyl)-5-methoxy-5-oxopentan-2-yl]-C-hydroxycarbonimidoyl}methyl)-2-[(4-methoxyphenyl)formamido]butanimidateGenerator
Chemical FormulaC26H33N3O9
Average Mass531.5620 Da
Monoisotopic Mass531.22168 Da
IUPAC Name(2S,3R)-3-hydroxy-N-({[(3S)-3-hydroxy-1-(4-hydroxyphenyl)-5-methoxy-5-oxopentan-2-yl]-C-hydroxycarbonimidoyl}methyl)-2-[(4-methoxyphenyl)formamido]butanimidic acid
Traditional Name(2S,3R)-3-hydroxy-N-({[(3S)-3-hydroxy-1-(4-hydroxyphenyl)-5-methoxy-5-oxopentan-2-yl]-C-hydroxycarbonimidoyl}methyl)-2-[(4-methoxyphenyl)formamido]butanimidic acid
CAS Registry NumberNot Available
SMILES
COC(=O)C[C@H](O)C(CC1=CC=C(O)C=C1)N=C(O)CN=C(O)[C@@H](NC(=O)C1=CC=C(OC)C=C1)[C@@H](C)O
InChI Identifier
InChI=1S/C26H33N3O9/c1-15(30)24(29-25(35)17-6-10-19(37-2)11-7-17)26(36)27-14-22(33)28-20(21(32)13-23(34)38-3)12-16-4-8-18(31)9-5-16/h4-11,15,20-21,24,30-32H,12-14H2,1-3H3,(H,27,36)(H,28,33)(H,29,35)/t15-,20?,21+,24+/m1/s1
InChI KeyZMONQYLFROSDFP-HJIRHMBKSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Physarum melleumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassPeptidomimetics
Sub ClassHybrid peptides
Direct ParentHybrid peptides
Alternative Parents
Substituents
  • Hybrid peptide
  • Alpha-dipeptide
  • N-acyl-alpha amino acid or derivatives
  • Hippuric acid or derivatives
  • Gamma amino acid or derivatives
  • Alpha-amino acid amide
  • Amphetamine or derivatives
  • Alpha-amino acid or derivatives
  • N-substituted-alpha-amino acid
  • Benzoic acid or derivatives
  • Benzamide
  • Phenoxy compound
  • Methoxybenzene
  • Phenol ether
  • Benzoyl
  • Anisole
  • 1-hydroxy-2-unsubstituted benzenoid
  • Fatty acid methyl ester
  • Phenol
  • Fatty acid ester
  • Beta-hydroxy acid
  • Alkyl aryl ether
  • Fatty acyl
  • Benzenoid
  • N-acyl-amine
  • Hydroxy acid
  • Fatty amide
  • Monocyclic benzene moiety
  • Methyl ester
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carboxylic acid ester
  • Carboxamide group
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP1.25ALOGPS
logP0.79ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)3.7ChemAxon
pKa (Strongest Basic)2.07ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area190.5 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity136.14 m³·mol⁻¹ChemAxon
Polarizability54.84 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID9378446
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11203378
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]