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Record Information
Version2.0
Created at2024-09-11 07:55:13 UTC
Updated at2024-09-11 07:55:13 UTC
NP-MRD IDNP0336811
Secondary Accession NumbersNone
Natural Product Identification
Common Name(1R,3R,4R,5S,6S,8x)-1-Acetoxy-8-angeloyloxy-3,4-epoxy-5-hydroxy-7(14),10-bisaboladien-2-one
Description(1R,3R,4R,5S,6S,8x)-1-Acetoxy-8-angeloyloxy-3,4-epoxy-5-hydroxy-7(14),10-bisaboladien-2-one belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review very few articles have been published on (1R,3R,4R,5S,6S,8x)-1-Acetoxy-8-angeloyloxy-3,4-epoxy-5-hydroxy-7(14),10-bisaboladien-2-one.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC22H30O7
Average Mass406.4750 Da
Monoisotopic Mass406.19915 Da
IUPAC Name2-[4-(acetyloxy)-2-hydroxy-6-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-6-methylhepta-1,5-dien-3-yl (2Z)-2-methylbut-2-enoate
Traditional Name2-[4-(acetyloxy)-2-hydroxy-6-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-6-methylhepta-1,5-dien-3-yl (2Z)-2-methylbut-2-enoate
CAS Registry NumberNot Available
SMILES
C\C=C(\C)C(=O)OC(CC=C(C)C)C(=C)C1C(O)C2OC2(C)C(=O)C1OC(C)=O
InChI Identifier
InChI=1/C22H30O7/c1-8-12(4)21(26)28-15(10-9-11(2)3)13(5)16-17(24)20-22(7,29-20)19(25)18(16)27-14(6)23/h8-9,15-18,20,24H,5,10H2,1-4,6-7H3/b12-8-
InChI KeyNTVBUJOKRXFMAK-WQLSENKSNA-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 sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentSesquiterpenoids
Alternative Parents
Substituents
  • Sesquiterpenoid
  • Bisabolane sesquiterpenoid
  • Fatty acid ester
  • Oxepane
  • Alpha-acyloxy ketone
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Cyclic alcohol
  • Secondary alcohol
  • Carboxylic acid ester
  • Ketone
  • Organoheterocyclic compound
  • Oxacycle
  • Carboxylic acid derivative
  • Dialkyl ether
  • Ether
  • Oxirane
  • Hydrocarbon derivative
  • Alcohol
  • Organooxygen compound
  • Organic oxygen compound
  • Organic oxide
  • Carbonyl group
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic 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
logP3.06ChemAxon
pKa (Strongest Acidic)13.67ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area102.43 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity106.76 m³·mol⁻¹ChemAxon
Polarizability42.91 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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 ReferencesNot Available