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Record Information
Version2.0
Created at2022-09-10 04:06:37 UTC
Updated at2022-09-10 04:06:37 UTC
NP-MRD IDNP0295223
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-(2-{[3-(3-chloro-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-4-methylpentanoyl)-6-hydroxy-octahydroindole-2-carboximidic acid
Description1-(2-{[3-(3-Chloro-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-4-methylpentanoyl)-6-hydroxy-octahydro-1H-indole-2-carboximidic acid belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on 1-(2-{[3-(3-chloro-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-4-methylpentanoyl)-6-hydroxy-octahydro-1H-indole-2-carboximidic acid.
Structure
Thumb
Synonyms
ValueSource
1-(2-{[3-(3-chloro-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-4-methylpentanoyl)-6-hydroxy-octahydro-1H-indole-2-carboximidateGenerator
Chemical FormulaC24H34ClN3O6
Average Mass496.0000 Da
Monoisotopic Mass495.21361 Da
IUPAC Name1-(2-{[3-(3-chloro-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-4-methylpentanoyl)-6-hydroxy-octahydro-1H-indole-2-carboximidic acid
Traditional Name1-(2-{[3-(3-chloro-4-hydroxyphenyl)-1,2-dihydroxypropylidene]amino}-4-methylpentanoyl)-6-hydroxy-octahydroindole-2-carboximidic acid
CAS Registry NumberNot Available
SMILES
CC(C)CC(N=C(O)C(O)CC1=CC=C(O)C(Cl)=C1)C(=O)N1C2CC(O)CCC2CC1C(O)=N
InChI Identifier
InChI=1S/C24H34ClN3O6/c1-12(2)7-17(27-23(33)21(31)9-13-3-6-20(30)16(25)8-13)24(34)28-18-11-15(29)5-4-14(18)10-19(28)22(26)32/h3,6,8,12,14-15,17-19,21,29-31H,4-5,7,9-11H2,1-2H3,(H2,26,32)(H,27,33)
InChI KeyJEQFQALMOOSYPM-UHFFFAOYSA-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 OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentLeucine and derivatives
Alternative Parents
Substituents
  • Leucine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Indole or derivatives
  • 2-chlorophenol
  • N-acylpyrrolidine
  • 2-halophenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Chlorobenzene
  • Phenol
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Monocyclic benzene moiety
  • Benzenoid
  • Cyclic alcohol
  • Pyrrolidine
  • Tertiary carboxylic acid amide
  • Secondary alcohol
  • Carboxamide group
  • Carboximidic acid
  • Carboximidic acid derivative
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Alcohol
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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-0.094ChemAxon
pKa (Strongest Acidic)-1.7ChemAxon
pKa (Strongest Basic)12.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area157.67 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity137.32 m³·mol⁻¹ChemAxon
Polarizability51.61 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
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 Compound162953255
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]