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Record Information
Version2.0
Created at2022-09-12 14:12:00 UTC
Updated at2022-09-12 14:12:00 UTC
NP-MRD IDNP0329635
Secondary Accession NumbersNone
Natural Product Identification
Common Name6-hydroxy-8-methyl-7-[(3-methylbutanoyl)oxy]-8-azabicyclo[3.2.1]octan-3-yl 2-methylbut-2-enoate
Description6-Hydroxy-8-methyl-7-[(3-methylbutanoyl)oxy]-8-azabicyclo[3.2.1]Octan-3-yl 2-methylbut-2-enoate belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]Octane. 6-hydroxy-8-methyl-7-[(3-methylbutanoyl)oxy]-8-azabicyclo[3.2.1]octan-3-yl 2-methylbut-2-enoate is found in Brugmansia sanguinea. 6-Hydroxy-8-methyl-7-[(3-methylbutanoyl)oxy]-8-azabicyclo[3.2.1]Octan-3-yl 2-methylbut-2-enoate is a very strong basic compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
6-Hydroxy-8-methyl-7-[(3-methylbutanoyl)oxy]-8-azabicyclo[3.2.1]octan-3-yl 2-methylbut-2-enoic acidGenerator
Chemical FormulaC18H29NO5
Average Mass339.4320 Da
Monoisotopic Mass339.20457 Da
IUPAC Name6-hydroxy-8-methyl-7-[(3-methylbutanoyl)oxy]-8-azabicyclo[3.2.1]octan-3-yl 2-methylbut-2-enoate
Traditional Name6-hydroxy-8-methyl-7-[(3-methylbutanoyl)oxy]-8-azabicyclo[3.2.1]octan-3-yl 2-methylbut-2-enoate
CAS Registry NumberNot Available
SMILES
CC=C(C)C(=O)OC1CC2C(O)C(OC(=O)CC(C)C)C(C1)N2C
InChI Identifier
InChI=1S/C18H29NO5/c1-6-11(4)18(22)23-12-8-13-16(21)17(14(9-12)19(13)5)24-15(20)7-10(2)3/h6,10,12-14,16-17,21H,7-9H2,1-5H3
InChI KeyNQACTVWQBJPZMD-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Brugmansia sanguineaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]Octane.
KingdomOrganic compounds
Super ClassAlkaloids and derivatives
ClassTropane alkaloids
Sub ClassNot Available
Direct ParentTropane alkaloids
Alternative Parents
Substituents
  • Tropane alkaloid
  • Fatty acid ester
  • Dicarboxylic acid or derivatives
  • Piperidine
  • Fatty acyl
  • N-alkylpyrrolidine
  • Cyclic alcohol
  • Pyrrolidine
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • 1,2-aminoalcohol
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Secondary alcohol
  • Tertiary amine
  • Tertiary aliphatic amine
  • Carboxylic acid derivative
  • Azacycle
  • Organoheterocyclic compound
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Amine
  • Alcohol
  • 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
logP1.89ALOGPS
logP2.28ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)13.53ChemAxon
pKa (Strongest Basic)7.71ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area76.07 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity89.77 m³·mol⁻¹ChemAxon
Polarizability37.65 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 References
  1. LOTUS database [Link]