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Record Information
Version2.0
Created at2024-02-15 20:03:33 UTC
Updated at2024-09-03 04:19:27 UTC
NP-MRD IDNP0332508
Natural Product DOIhttps://doi.org/10.57994/1761
Secondary Accession NumbersNone
Natural Product Identification
Common NameRubescin Q
DescriptionRubescin Q belongs to the class of organic compounds known as retinoid esters. These are ester derivatives of retinoic acid. These are obtained by formal condensation of the hydroxy group of retinol with the carboxy group of any carboxylic acid. Based on a literature review very few articles have been published on Rubescin Q.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC26H28O7
Average Mass452.5030 Da
Monoisotopic Mass452.18350 Da
IUPAC Name(1S,2S,4S,6S,7R,9R,11S,16R)-9-hydroxy-7-(5-hydroxy-2-oxo-2,5-dihydrofuran-3-yl)-1,6,11,16-tetramethyl-3,14-dioxaheptacyclo[11.6.1.0^{2,4}.0^{2,11}.0^{6,10}.0^{10,12}.0^{16,20}]icosa-13(20),17-dien-19-one
Traditional Name(1S,2S,4S,6S,7R,9R,11S,16R)-9-hydroxy-7-(5-hydroxy-2-oxo-5H-furan-3-yl)-1,6,11,16-tetramethyl-3,14-dioxaheptacyclo[11.6.1.0^{2,4}.0^{2,11}.0^{6,10}.0^{10,12}.0^{16,20}]icosa-13(20),17-dien-19-one
CAS Registry NumberNot Available
SMILES
C[C@@]12C3C4=C5[C@](C)(CO4)C=CC(=O)[C@]5(C)[C@@]11O[C@H]1C[C@@]1(C)[C@@H](C[C@@H](O)C231)C1=CC(O)OC1=O
InChI Identifier
InChI=1S/C26H28O7/c1-21-6-5-13(27)23(3)18(21)17(31-10-21)19-24(4)25(19)14(28)8-12(11-7-16(29)32-20(11)30)22(25,2)9-15-26(23,24)33-15/h5-7,12,14-16,19,28-29H,8-10H2,1-4H3/t12-,14+,15-,16?,19?,21-,22-,23-,24-,25?,26+/m0/s1
InChI KeyZDOHOCUAKHLGJC-NELORVFYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMRCarbon13 NMR Spectrum (1D, 151 MHz, CDCL3, experimental)kngoto@p.kanazawa-u.ac.jpNot AvailableNot Available2024-02-15View Spectrum
NOESY NMR[Proton, Proton] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)kngoto@p.kanazawa-u.ac.jpNot AvailableNot Available2024-02-15View Spectrum
COSY NMR[Proton, Proton] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)kngoto@p.kanazawa-u.ac.jpNot AvailableNot Available2024-02-15View Spectrum
1D NMRProton NMR Spectrum (1D, 600 MHz, CDCL3, experimental)kngoto@p.kanazawa-u.ac.jpNot AvailableNot Available2024-02-15View Spectrum
HMQC NMR[Proton, Carbon13] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)kngoto@p.kanazawa-u.ac.jpNot AvailableNot Available2024-02-15View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as retinoid esters. These are ester derivatives of retinoic acid. These are obtained by formal condensation of the hydroxy group of retinol with the carboxy group of any carboxylic acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassRetinoids
Direct ParentRetinoid esters
Alternative Parents
Substituents
  • Retinoid ester
  • Diterpenoid
  • Diterpene lactone
  • Naphthofuran
  • Quinomethane
  • M-quinomethane
  • Cyclohexenone
  • Oxepane
  • Fatty acid ester
  • Fatty acyl
  • 2-furanone
  • Alpha,beta-unsaturated ketone
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Enone
  • Dihydrofuran
  • Cyclic alcohol
  • Acryloyl-group
  • Secondary alcohol
  • Lactone
  • Ketone
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Ether
  • Oxirane
  • Dialkyl ether
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • 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
logP0.82ChemAxon
pKa (Strongest Acidic)8.19ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area105.59 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity116.75 m³·mol⁻¹ChemAxon
Polarizability46.15 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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 ReferencesNot Available