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Record Information
Version2.0
Created at2022-09-04 12:55:53 UTC
Updated at2022-09-04 12:55:53 UTC
NP-MRD IDNP0195132
Secondary Accession NumbersNone
Natural Product Identification
Common Name(1r,10s,11s,13r,14r,15r)-14-[(2r,4e)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-13-hydroxy-1,6,6,11,15-pentamethyl-4-oxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,7-diene-5,17-dione
Description(9Beta,23E)-16alpha,20,25-Trihydroxy-9-methyl-19-nor-2-oxalanosta-1(10),5,23-triene-3,11,22-trione 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. (1r,10s,11s,13r,14r,15r)-14-[(2r,4e)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-13-hydroxy-1,6,6,11,15-pentamethyl-4-oxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,7-diene-5,17-dione is found in Luffa operculata. Based on a literature review very few articles have been published on (9beta,23E)-16alpha,20,25-Trihydroxy-9-methyl-19-nor-2-oxalanosta-1(10),5,23-triene-3,11,22-trione.
Structure
Thumb
Synonyms
ValueSource
(9b,23E)-16a,20,25-Trihydroxy-9-methyl-19-nor-2-oxalanosta-1(10),5,23-triene-3,11,22-trioneGenerator
(9Β,23E)-16α,20,25-trihydroxy-9-methyl-19-nor-2-oxalanosta-1(10),5,23-triene-3,11,22-trioneGenerator
Chemical FormulaC29H40O7
Average Mass500.6320 Da
Monoisotopic Mass500.27740 Da
IUPAC Name(1R,10S,11S,13R,14R,15R)-14-[(2R,4E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-13-hydroxy-1,6,6,11,15-pentamethyl-4-oxatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,7-diene-5,17-dione
Traditional Name(1R,10S,11S,13R,14R,15R)-14-[(2R,4E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-13-hydroxy-1,6,6,11,15-pentamethyl-4-oxatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,7-diene-5,17-dione
CAS Registry NumberNot Available
SMILES
CC(C)(O)\C=C\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4C(=COC(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
InChI Identifier
InChI=1S/C29H40O7/c1-24(2,34)12-11-20(31)29(8,35)22-18(30)13-26(5)19-10-9-16-17(15-36-23(33)25(16,3)4)28(19,7)21(32)14-27(22,26)6/h9,11-12,15,18-19,22,30,34-35H,10,13-14H2,1-8H3/b12-11+/t18-,19+,22+,26+,27-,28+,29+/m1/s1
InChI KeyWPDJPOHVLTXOFC-ZMDMVZSTSA-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
Luffa operculataLOTUS 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
  • 25-hydroxysteroid
  • Steroid lactone
  • 20-hydroxysteroid
  • 3-oxosteroid
  • 14-alpha-methylsteroid
  • Hydroxysteroid
  • 16-hydroxysteroid
  • 16-alpha-hydroxysteroid
  • 11-oxosteroid
  • 2-oxasteroid
  • Naphthopyran
  • Naphthalene
  • Dihydropyranone
  • Acyloin
  • Pyran
  • Acryloyl-group
  • Alpha-hydroxy ketone
  • Cyclic alcohol
  • Enol ester
  • Enone
  • Alpha,beta-unsaturated ketone
  • Tertiary alcohol
  • Carboxylic acid ester
  • Ketone
  • Lactone
  • Secondary alcohol
  • Organoheterocyclic compound
  • Oxacycle
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Organooxygen compound
  • 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
logP2.64ChemAxon
pKa (Strongest Acidic)12.94ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area121.13 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity136.89 m³·mol⁻¹ChemAxon
Polarizability54.79 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
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 ID9180785
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11005594
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]