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Record Information
Version2.0
Created at2022-09-08 05:49:37 UTC
Updated at2022-09-08 05:49:38 UTC
NP-MRD IDNP0262832
Secondary Accession NumbersNone
Natural Product Identification
Common Name(3e,6r)-6-[(1r,2r,3as,3bs,9br,11ar)-2,7,8-trihydroxy-3a,6,9b,11a-tetramethyl-10-oxo-1h,2h,3h,3bh,4h,5h,11h-cyclopenta[a]phenanthren-1-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl acetate
Description(3E,6R)-6-hydroxy-2-methyl-5-oxo-6-[(1R,10S,11S,13R,14R,15R)-4,5,13-trihydroxy-1,6,11,15-tetramethyl-17-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-2,4,6-trien-14-yl]hept-3-en-2-yl acetate belongs to the class of organic compounds known as 11-oxosteroids. These are steroid derivatives carrying a C=O group at the 11-position of the steroid skeleton. (3e,6r)-6-[(1r,2r,3as,3bs,9br,11ar)-2,7,8-trihydroxy-3a,6,9b,11a-tetramethyl-10-oxo-1h,2h,3h,3bh,4h,5h,11h-cyclopenta[a]phenanthren-1-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl acetate is found in Fevillea cordifolia and Phaleria macrocarpa. Based on a literature review very few articles have been published on (3E,6R)-6-hydroxy-2-methyl-5-oxo-6-[(1R,10S,11S,13R,14R,15R)-4,5,13-trihydroxy-1,6,11,15-tetramethyl-17-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-2,4,6-trien-14-yl]hept-3-en-2-yl acetate.
Structure
Thumb
Synonyms
ValueSource
(3E,6R)-6-Hydroxy-2-methyl-5-oxo-6-[(1R,10S,11S,13R,14R,15R)-4,5,13-trihydroxy-1,6,11,15-tetramethyl-17-oxotetracyclo[8.7.0.0,.0,]heptadeca-2,4,6-trien-14-yl]hept-3-en-2-yl acetic acidGenerator
Chemical FormulaC31H42O8
Average Mass542.6690 Da
Monoisotopic Mass542.28797 Da
IUPAC Name(3E,6R)-6-hydroxy-2-methyl-5-oxo-6-[(1R,10S,11S,13R,14R,15R)-4,5,13-trihydroxy-1,6,11,15-tetramethyl-17-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-yl]hept-3-en-2-yl acetate
Traditional Name(3E,6R)-6-hydroxy-2-methyl-5-oxo-6-[(1R,10S,11S,13R,14R,15R)-4,5,13-trihydroxy-1,6,11,15-tetramethyl-17-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-yl]hept-3-en-2-yl acetate
CAS Registry NumberNot Available
SMILES
CC(=O)OC(C)(C)\C=C\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CCC4=C(C=C(O)C(O)=C4C)[C@]3(C)C(=O)C[C@]12C
InChI Identifier
InChI=1S/C31H42O8/c1-16-18-9-10-22-28(5)14-21(34)26(31(8,38)23(35)11-12-27(3,4)39-17(2)32)29(28,6)15-24(36)30(22,7)19(18)13-20(33)25(16)37/h11-13,21-22,26,33-34,37-38H,9-10,14-15H2,1-8H3/b12-11+/t21-,22+,26+,28+,29-,30+,31+/m1/s1
InChI KeyZFESOUVADFTZGE-GZKAAIAESA-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
Fevillea cordifoliaLOTUS Database
Phaleria macrocarpaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 11-oxosteroids. These are steroid derivatives carrying a C=O group at the 11-position of the steroid skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassOxosteroids
Direct Parent11-oxosteroids
Alternative Parents
Substituents
  • 20-hydroxysteroid
  • Steroid ester
  • Hydroxysteroid
  • 3-hydroxysteroid
  • 2-hydroxysteroid
  • 14-alpha-methylsteroid
  • 11-oxosteroid
  • 16-hydroxysteroid
  • 16-alpha-hydroxysteroid
  • Phenanthrene
  • Tetralin
  • 1-hydroxy-2-unsubstituted benzenoid
  • Benzenoid
  • Acyloin
  • Alpha-hydroxy ketone
  • Cyclic alcohol
  • Alpha,beta-unsaturated ketone
  • Enone
  • Acryloyl-group
  • Tertiary alcohol
  • Secondary alcohol
  • Carboxylic acid ester
  • Ketone
  • Polyol
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic 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
logP4.15ChemAxon
pKa (Strongest Acidic)9.72ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area141.36 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity147.42 m³·mol⁻¹ChemAxon
Polarizability59.6 ųChemAxon
Number of Rings4ChemAxon
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 Compound13819212
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]