ChemSpider 2D Image | guattegaumerine | C36H40N2O6

guattegaumerine

  • Molecular FormulaC36H40N2O6
  • Average mass596.713 Da
  • Monoisotopic mass596.288635 Da
  • ChemSpider ID140590

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Featured data source
Natural Product Updates

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1R)-1,2,3,4-Tetrahydro-1-[[4-[2-hydroxy-5-[[(1R)-1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-2-methyl-1-isoquinolinyl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-7-isoquinolinol
(1R)-1-[4-(2-Hydroxy-5-{[(1R)-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydro-1-isochinolinyl]methyl}phenoxy)benzyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydro-7-isochinolinol [German] [ACD/IUPAC Name]
(1R)-1-[4-(2-Hydroxy-5-{[(1R)-7-hydroxy-6-méthoxy-2-méthyl-1,2,3,4-tétrahydro-1-isoquinoléinyl]méthyl}phénoxy)benzyl]-6-méthoxy-2-méthyl-1,2,3,4-tétrahydro-7-isoquinoléinol [French] [ACD/IUPAC Name]
(1R)-1-[4-(2-Hydroxy-5-{[(1R)-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydro-1-isoquinolinyl]methyl}phenoxy)benzyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydro-7-isoquinolinol [ACD/IUPAC Name]
21446-35-5 [RN]
7-Isoquinolinol, 1,2,3,4-tetrahydro-1-[[4-[2-hydroxy-5-[[(1R)-1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-2-methyl-1-isoquinolinyl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-, (1R)- [ACD/Index Name]
guattegaumerine
(-)-N,N-dimethyllindoldhamine
(1r)-1-[4-(2-hydroxy-5-{[(1r)-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenoxy)benzyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol
(R)-1-(4-Hydroxy-3-(4-(((R)-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl)phenoxy)benzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C06511 [DBID]
CHEBI:5568 [DBID]
  • Miscellaneous

    • Chemical Class:

      An aromatic ether resulting from oxidative dimerisation between the 4-hydroxy group of one molecule of (1<stereo>R</stereo>)-1-(4-hydroxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol a nd the 3-position of the 4-hydroxybenzyl group of another. ChEBI CHEBI:5568
      An aromatic ether resulting from oxidative dimerisation between the 4-hydroxy group of one molecule of (1R)-1-(4-hydroxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol a; nd the 3-positi on of the 4-hydroxybenzyl group of another. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:5568

    • Compound Source:

      bisbenzylisoquinoline alkaloid biosynthesis PlantCyc CPD-8925
      Linum usitatissimum PlantCyc CPD-8925

    • Bio Activity:

      2 (R)-N-methylcoclaurine + NADPH + oxygen + H+ -> guattegaumerine + NADP+ + 2 H2O PlantCyc CPD-8925

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 738.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.5±3.0 kJ/mol
Flash Point: 400.3±32.9 °C
Index of Refraction: 1.638
Molar Refractivity: 170.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 5.07
ACD/LogD (pH 5.5): 0.92
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.13
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 174.58
ACD/KOC (pH 7.4): 611.41
Polar Surface Area: 95 Å2
Polarizability: 67.8±0.5 10-24cm3
Surface Tension: 54.3±3.0 dyne/cm
Molar Volume: 475.7±3.0 cm3

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