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Record Information
Version1.0
Created at2022-09-05 23:20:54 UTC
Updated at2022-09-05 23:20:54 UTC
NP-MRD IDNP0221701
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-hydroxy-3-(4-{[(1s)-7-[(7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-8-yl)oxy]-6-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}phenoxy)benzaldehyde
DescriptionJhelumine belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached. 4-hydroxy-3-(4-{[(1s)-7-[(7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-8-yl)oxy]-6-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}phenoxy)benzaldehyde is found in Berberis lycium. Based on a literature review very few articles have been published on Jhelumine.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC36H38N2O7
Average Mass610.7070 Da
Monoisotopic Mass610.26790 Da
IUPAC Name4-hydroxy-3-(4-{[(1S)-7-[(7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenoxy)benzaldehyde
Traditional Name4-hydroxy-3-(4-{[(1S)-7-[(7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl}phenoxy)benzaldehyde
CAS Registry NumberNot Available
SMILES
COC1=CC2=C(CN(C)CC2)C(OC2=CC3=C(CCN(C)[C@H]3CC3=CC=C(OC4=CC(C=O)=CC=C4O)C=C3)C=C2OC)=C1O
InChI Identifier
InChI=1S/C36H38N2O7/c1-37-13-11-25-18-34(43-4)35(41)36(28(25)20-37)45-33-19-27-24(17-32(33)42-3)12-14-38(2)29(27)15-22-5-8-26(9-6-22)44-31-16-23(21-39)7-10-30(31)40/h5-10,16-19,21,29,40-41H,11-15,20H2,1-4H3/t29-/m0/s1
InChI KeyWDODEBGCNMGJJN-LJAQVGFWSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Berberis lyciumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIsoquinolines and derivatives
Sub ClassBenzylisoquinolines
Direct ParentBenzylisoquinolines
Alternative Parents
Substituents
  • Benzylisoquinoline
  • Diphenylether
  • Diaryl ether
  • Tetrahydroisoquinoline
  • Hydroxybenzaldehyde
  • Phenol ether
  • Phenoxy compound
  • Anisole
  • Benzoyl
  • Benzaldehyde
  • Aralkylamine
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Aryl-aldehyde
  • Benzenoid
  • Monocyclic benzene moiety
  • Tertiary aliphatic amine
  • Tertiary amine
  • Ether
  • Azacycle
  • Organonitrogen compound
  • Aldehyde
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Amine
  • Organooxygen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic 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
logP4.36ChemAxon
pKa (Strongest Acidic)6.15ChemAxon
pKa (Strongest Basic)8.17ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area100.93 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity174.75 m³·mol⁻¹ChemAxon
Polarizability65.91 ųChemAxon
Number of Rings6ChemAxon
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 Compound102148948
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]