Np mrd loader

Record Information
Version2.0
Created at2024-06-20 17:33:30 UTC
Updated at2024-11-01 00:17:28 UTC
NP-MRD IDNP0333443
Natural Product DOIhttps://doi.org/10.57994/2885
Secondary Accession NumbersNone
Natural Product Identification
Common NameDesmondiin H
DescriptionDesmondiin H belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups. Based on a literature review very few articles have been published on Desmondiin H.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC30H46O4
Average Mass470.6940 Da
Monoisotopic Mass470.33961 Da
IUPAC Name(2E,6S)-6-[(1S,3aS,5aR,7S,9aS,10S,11aS)-7,10-dihydroxy-3a,6,6,9a,11a-pentamethyl-4-oxo-1H,2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-methylhept-2-enal
Traditional Name(2E,6S)-6-[(1S,3aS,5aR,7S,9aS,10S,11aS)-7,10-dihydroxy-3a,6,6,9a,11a-pentamethyl-4-oxo-1H,2H,3H,5H,5aH,7H,8H,9H,10H,11H-cyclopenta[a]phenanthren-1-yl]-2-methylhept-2-enal
CAS Registry NumberNot Available
SMILES
[H][C@@]12CC(=O)C3=C([C@@H](O)C[C@@]4(C)[C@@H](CC[C@]34C)[C@@H](C)CC\C=C(/C)C=O)[C@@]1(C)CC[C@H](O)C2(C)C
InChI Identifier
InChI=1S/C30H46O4/c1-18(17-31)9-8-10-19(2)20-11-14-29(6)26-21(32)15-23-27(3,4)24(34)12-13-28(23,5)25(26)22(33)16-30(20,29)7/h9,17,19-20,22-24,33-34H,8,10-16H2,1-7H3/b18-9+/t19-,20-,22-,23-,24-,28-,29+,30-/m0/s1
InChI KeyVQGRARXMDOEPFR-CHIYVGQTSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HSQC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)hohmann.judit@szte.huUniversity of SzegedJudit Hohmann2024-06-20View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)hohmann.judit@szte.huUniversity of SzegedJudit Hohmann2024-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)hohmann.judit@szte.huUniversity of SzegedJudit Hohmann2024-06-20View Spectrum
NOESY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)hohmann.judit@szte.huUniversity of SzegedJudit Hohmann2024-06-20View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)hohmann.judit@szte.huUniversity of SzegedJudit Hohmann2024-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, CDCl3, experimental)hohmann.judit@szte.huUniversity of SzegedJudit Hohmann2024-06-20View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Centrapalus pauciflorus
      Not Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. These are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassBile acids, alcohols and derivatives
Direct ParentDihydroxy bile acids, alcohols and derivatives
Alternative Parents
Substituents
  • Triterpenoid
  • 27-oxosteroid
  • 26-oxosteroid
  • Dihydroxy bile acid, alcohol, or derivatives
  • 7-oxosteroid
  • 3-beta-hydroxysteroid
  • 11-hydroxysteroid
  • 11-beta-hydroxysteroid
  • Oxosteroid
  • Hydroxysteroid
  • 3-hydroxysteroid
  • Cyclohexenone
  • Alpha-branched alpha,beta-unsaturated-ketone
  • Alpha,beta-unsaturated ketone
  • Enone
  • Enal
  • Cyclic alcohol
  • Alpha,beta-unsaturated aldehyde
  • Acryloyl-group
  • Secondary alcohol
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • 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
logP4.84ChemAxon
pKa (Strongest Acidic)14.52ChemAxon
pKa (Strongest Basic)-0.78ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity137.55 m³·mol⁻¹ChemAxon
Polarizability56.2 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
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