Np mrd loader

Record Information
Version2.0
Created at2024-09-11 11:23:07 UTC
Updated at2024-09-11 11:23:07 UTC
NP-MRD IDNP0337560
Secondary Accession NumbersNone
Natural Product Identification
Common NameGanoderic acid beta
DescriptionGanoderic acid beta is also known as ganoderate b. Ganoderic acid beta was first documented in 2022 (PMID: 35112740). Based on a literature review very few articles have been published on Ganoderic acid beta.
Structure
Thumb
Synonyms
ValueSource
Ganoderate bGenerator
Ganoderate betaGenerator
Ganoderate βGenerator
Ganoderic acid bGenerator
Ganoderic acid βGenerator
Chemical FormulaC30H44O6
Average Mass500.6760 Da
Monoisotopic Mass500.31379 Da
IUPAC Name(2E)-6-{4,7-dihydroxy-3a,6,6,9a,11a-pentamethyl-3,10-dioxo-1H,2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl}-2-methylhept-2-enoic acid
Traditional Name(2E)-6-{4,7-dihydroxy-3a,6,6,9a,11a-pentamethyl-3,10-dioxo-1H,2H,4H,5H,5aH,7H,8H,9H,11H-cyclopenta[a]phenanthren-1-yl}-2-methylhept-2-enoic acid
CAS Registry NumberNot Available
SMILES
CC(CC\C=C(/C)C(O)=O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O
InChI Identifier
InChI=1/C30H44O6/c1-16(9-8-10-17(2)26(35)36)18-13-23(34)30(7)25-19(31)14-21-27(3,4)22(33)11-12-28(21,5)24(25)20(32)15-29(18,30)6/h10,16,18-19,21-22,31,33H,8-9,11-15H2,1-7H3,(H,35,36)/b17-10+
InChI KeyNJZMSAAKSXZIEC-LICLKQGHNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • Dihydroxy bile acid, alcohol, or derivatives
  • Hydroxy bile acid, alcohol, or derivatives
  • Bile acid, alcohol, or derivatives
  • Steroid acid
  • 3-hydroxysteroid
  • Hydroxysteroid
  • 11-oxosteroid
  • 7-hydroxysteroid
  • 15-oxosteroid
  • Oxosteroid
  • Steroid
  • Medium-chain fatty acid
  • Hydroxy fatty acid
  • Cyclohexenone
  • Unsaturated fatty acid
  • Fatty acid
  • Fatty acyl
  • Cyclic alcohol
  • Secondary alcohol
  • Ketone
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Organic oxide
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic 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
logP4.33ChemAxon
pKa (Strongest Acidic)4.43ChemAxon
pKa (Strongest Basic)-0.81ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area111.9 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity139.16 m³·mol⁻¹ChemAxon
Polarizability56.22 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Liu C, Cao M, Yang N, Reid-Adam J, Tversky J, Zhan J, Li XM: Time-dependent dual beneficial modulation of interferon-gamma, interleukin 5, and Treg cytokines in asthma patient peripheral blood mononuclear cells by ganoderic acid B. Phytother Res. 2022 Mar;36(3):1231-1240. doi: 10.1002/ptr.7266. Epub 2022 Feb 3. [PubMed:35112740 ]