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Record Information
Version2.0
Created at2022-09-12 11:16:49 UTC
Updated at2022-09-12 11:16:49 UTC
NP-MRD IDNP0328109
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-{[5-(3-chloro-2-hydroxy-3-methylbutyl)-2-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]methylidene}-5-hydroxy-6-methyl-1,6-dihydropyrazin-2-one
Description3-{[5-(3-Chloro-2-hydroxy-3-methylbutyl)-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene}-5-hydroxy-6-methyl-1,2,3,6-tetrahydropyrazin-2-one belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. 3-{[5-(3-chloro-2-hydroxy-3-methylbutyl)-2-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]methylidene}-5-hydroxy-6-methyl-1,6-dihydropyrazin-2-one is found in Aspergillus stellatus. 3-{[5-(3-Chloro-2-hydroxy-3-methylbutyl)-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene}-5-hydroxy-6-methyl-1,2,3,6-tetrahydropyrazin-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC24H30ClN3O3
Average Mass443.9700 Da
Monoisotopic Mass443.19757 Da
IUPAC Name3-{[5-(3-chloro-2-hydroxy-3-methylbutyl)-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene}-6-methylpiperazine-2,5-dione
Traditional Name3-{[5-(3-chloro-2-hydroxy-3-methylbutyl)-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene}-6-methylpiperazine-2,5-dione
CAS Registry NumberNot Available
SMILES
CC1NC(=O)C(NC1=O)=CC1=C(NC2=CC=C(CC(O)C(C)(C)Cl)C=C12)C(C)(C)C=C
InChI Identifier
InChI=1S/C24H30ClN3O3/c1-7-23(3,4)20-16(12-18-22(31)26-13(2)21(30)28-18)15-10-14(8-9-17(15)27-20)11-19(29)24(5,6)25/h7-10,12-13,19,27,29H,1,11H2,2-6H3,(H,26,31)(H,28,30)
InChI KeyDKFVASQTSIAAEU-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 Origin
Species NameSourceReference
Aspergillus stellatusLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids and derivatives
Alternative Parents
Substituents
  • Alpha-amino acid or derivatives
  • Indole
  • Indole or derivatives
  • Benzenoid
  • Substituted pyrrole
  • Heteroaromatic compound
  • Cyclic carboximidic acid
  • Pyrrole
  • Carboxamide group
  • Chlorohydrin
  • Halohydrin
  • Lactam
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organohalogen compound
  • Alkyl halide
  • Alkyl chloride
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Organochloride
  • Organonitrogen compound
  • Organooxygen compound
  • Organic nitrogen 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
logP4.3ALOGPS
logP3.13ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)11.57ChemAxon
pKa (Strongest Basic)-1.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area94.22 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity124.7 m³·mol⁻¹ChemAxon
Polarizability48.02 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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 Compound74080492
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]