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Record Information
Version1.0
Created at2022-09-05 22:33:02 UTC
Updated at2022-09-05 22:33:02 UTC
NP-MRD IDNP0221068
Secondary Accession NumbersNone
Natural Product Identification
Common Name7-hydroxy-6-(hydroxymethyl)-1-(5-methoxy-4-oxoheptan-2-yl)-3a,6,9a,11a-tetramethyl-4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-3-one
Description5-Hydroxy-6-(hydroxymethyl)-14-(5-methoxy-4-oxoheptan-2-yl)-2,6,11,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-1(10),13-dien-12-one 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. 7-hydroxy-6-(hydroxymethyl)-1-(5-methoxy-4-oxoheptan-2-yl)-3a,6,9a,11a-tetramethyl-4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-3-one is found in Leopoldia comosa. Based on a literature review very few articles have been published on 5-hydroxy-6-(hydroxymethyl)-14-(5-methoxy-4-oxoheptan-2-yl)-2,6,11,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-1(10),13-dien-12-one.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC30H46O5
Average Mass486.6930 Da
Monoisotopic Mass486.33452 Da
IUPAC Name5-hydroxy-6-(hydroxymethyl)-14-(5-methoxy-4-oxoheptan-2-yl)-2,6,11,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),13-dien-12-one
Traditional Name5-hydroxy-6-(hydroxymethyl)-14-(5-methoxy-4-oxoheptan-2-yl)-2,6,11,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),13-dien-12-one
CAS Registry NumberNot Available
SMILES
CCC(OC)C(=O)CC(C)C1=CC(=O)C2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(CO)C1CC3
InChI Identifier
InChI=1S/C30H46O5/c1-8-23(35-7)22(32)15-18(2)21-16-26(34)30(6)20-9-10-24-27(3,19(20)11-14-29(21,30)5)13-12-25(33)28(24,4)17-31/h16,18,23-25,31,33H,8-15,17H2,1-7H3
InChI KeyFTXIRAJSRDWYAK-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
Muscari comosumLOTUS 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
  • Monohydroxy bile acid, alcohol, or derivatives
  • 23-oxosteroid
  • 3-hydroxysteroid
  • Hydroxysteroid
  • 15-oxosteroid
  • Oxosteroid
  • Cyclic alcohol
  • Ketone
  • Secondary alcohol
  • Ether
  • Dialkyl ether
  • Organic oxide
  • Organooxygen compound
  • Organic oxygen compound
  • Alcohol
  • Carbonyl group
  • Primary alcohol
  • Hydrocarbon derivative
  • 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
logP4.42ChemAxon
pKa (Strongest Acidic)14.49ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.83 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity139.33 m³·mol⁻¹ChemAxon
Polarizability56.51 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
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 Compound162955439
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]