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Record Information
Version2.0
Created at2022-09-12 04:12:46 UTC
Updated at2022-09-12 04:12:47 UTC
NP-MRD IDNP0324251
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-[9-(acetyloxy)-4-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-(2,3,3-trimethyloxiran-2-yl)butan-2-yl pyridine-3-carboxylate
Description3-[3-(Acetyloxy)-9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-6-en-14-yl]-1-(2,3,3-trimethyloxiran-2-yl)butan-2-yl pyridine-3-carboxylate belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group. 3-[9-(acetyloxy)-4-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-(2,3,3-trimethyloxiran-2-yl)butan-2-yl pyridine-3-carboxylate is found in Petunia integrifolia. 3-[3-(Acetyloxy)-9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-6-en-14-yl]-1-(2,3,3-trimethyloxiran-2-yl)butan-2-yl pyridine-3-carboxylate is a strong basic compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
3-[3-(Acetyloxy)-9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadec-6-en-14-yl]-1-(2,3,3-trimethyloxiran-2-yl)butan-2-yl pyridine-3-carboxylic acidGenerator
3-[3-(Acetyloxy)-9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]-1-(2,3,3-trimethyloxiran-2-yl)butan-2-yl pyridine-3-carboxylic acidGenerator
Chemical FormulaC36H49NO7
Average Mass607.7880 Da
Monoisotopic Mass607.35090 Da
IUPAC Name3-[3-(acetyloxy)-9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]-1-(trimethyloxiran-2-yl)butan-2-yl pyridine-3-carboxylate
Traditional Name3-[3-(acetyloxy)-9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]-1-(trimethyloxiran-2-yl)butan-2-yl pyridine-3-carboxylate
CAS Registry NumberNot Available
SMILES
CC(C(CC1(C)OC1(C)C)OC(=O)C1=CC=CN=C1)C1CCC2C3C(O)CC4=CC(=O)CC(OC(C)=O)C4(C)C3CCC12C
InChI Identifier
InChI=1S/C36H49NO7/c1-20(29(18-35(6)33(3,4)44-35)43-32(41)22-9-8-14-37-19-22)25-10-11-26-31-27(12-13-34(25,26)5)36(7)23(16-28(31)40)15-24(39)17-30(36)42-21(2)38/h8-9,14-15,19-20,25-31,40H,10-13,16-18H2,1-7H3
InChI KeyAFDRIUQNKOGLSG-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
Petunia integrifoliaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassBile acids, alcohols and derivatives
Direct ParentMonohydroxy bile acids, alcohols and derivatives
Alternative Parents
Substituents
  • Cholesterol-skeleton
  • Cholestane-skeleton
  • Monohydroxy bile acid, alcohol, or derivatives
  • Steroid ester
  • 3-oxo-delta-4-steroid
  • 3-oxosteroid
  • Hydroxysteroid
  • Oxosteroid
  • 7-hydroxysteroid
  • Delta-4-steroid
  • Pyridine carboxylic acid
  • Pyridine carboxylic acid or derivatives
  • Cyclohexenone
  • Dicarboxylic acid or derivatives
  • Pyridine
  • Cyclic alcohol
  • Heteroaromatic compound
  • Cyclic ketone
  • Ketone
  • Carboxylic acid ester
  • Secondary alcohol
  • Oxacycle
  • Azacycle
  • Dialkyl ether
  • Oxirane
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Ether
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Organic oxygen 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
logP4.45ALOGPS
logP4.53ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)16.75ChemAxon
pKa (Strongest Basic)3.24ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area115.32 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity165.21 m³·mol⁻¹ChemAxon
Polarizability67.44 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]