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Record Information
Version2.0
Created at2020-12-09 03:05:43 UTC
Updated at2021-07-15 16:53:35 UTC
NP-MRD IDNP0006009
Secondary Accession NumbersNone
Natural Product Identification
Common NameErinacerin A
Provided ByNPAtlasNPAtlas Logo
DescriptionErinacerin A belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone. Erinacerin A is found in Hericium, Hericium erinaceum (Bull:FR.) and Hericium erinaceus. Based on a literature review very few articles have been published on Erinacerin A.
Structure
Data?1624574590
SynonymsNot Available
Chemical FormulaC27H31NO4
Average Mass433.5480 Da
Monoisotopic Mass433.22531 Da
IUPAC Name(2S)-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-en-1-yl)-8-(2-phenylethyl)-2H,3H,4H,7H,8H,9H-pyrano[2,3-e]isoindol-7-one
Traditional Name(2S)-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-en-1-yl)-8-(2-phenylethyl)-3H,4H,9H-pyrano[2,3-e]isoindol-7-one
CAS Registry NumberNot Available
SMILES
COC1=C2CCC(C)(CC(=O)C=C(C)C)OC2=C2CN(CCC3=CC=CC=C3)C(=O)C2=C1
InChI Identifier
InChI=1S/C27H31NO4/c1-18(2)14-20(29)16-27(3)12-10-21-24(31-4)15-22-23(25(21)32-27)17-28(26(22)30)13-11-19-8-6-5-7-9-19/h5-9,14-15H,10-13,16-17H2,1-4H3
InChI KeyVSETXQQLPHMGQF-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
HericiumNPAtlas
Hericium erinaceum (Bull:FR.)Fungi
Hericium erinaceusLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIsoindoles and derivatives
Sub ClassIsoindolines
Direct ParentIsoindolones
Alternative Parents
Substituents
  • Chromane
  • Benzopyran
  • 1-benzopyran
  • Isoindolone
  • Isoindole
  • Anisole
  • Phenol ether
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Benzenoid
  • Acryloyl-group
  • Alpha,beta-unsaturated ketone
  • Tertiary carboxylic acid amide
  • Enone
  • Carboxamide group
  • Lactam
  • Ketone
  • Ether
  • Carboxylic acid derivative
  • Azacycle
  • Oxacycle
  • Organooxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic oxide
  • 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
logP4.49ALOGPS
logP4.98ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)14.22ChemAxon
pKa (Strongest Basic)-1.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area55.84 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity126.94 m³·mol⁻¹ChemAxon
Polarizability50.47 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA002182
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00031773
Chemspider ID9699652
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11524866
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References