ChemSpider 2D Image | catiguanin A | C25H22O10

catiguanin A

  • Molecular FormulaC25H22O10
  • Average mass482.436 Da
  • Monoisotopic mass482.121307 Da
  • ChemSpider ID23311392
  • defined stereocentres - 3 of 3 defined stereocentres


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[(2R,3R,12R)-2-(3,4-Dihydroxyphényl)-3,5,9,10-tétrahydroxy-3,4-dihydro-2H,12H-pyrano[2,3-a]xanthén-12-yl]acétate de méthyle [French] [ACD/IUPAC Name]
2H,12H-Pyrano[2,3-a]xanthene-12-acetic acid, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-3,5,9,10-tetrahydroxy-, methyl ester, (2R,3R,12R)- [ACD/Index Name]
catiguanin A
Methyl [(2R,3R,12R)-2-(3,4-dihydroxyphenyl)-3,5,9,10-tetrahydroxy-3,4-dihydro-2H,12H-pyrano[2,3-a]xanthen-12-yl]acetate [ACD/IUPAC Name]
Methyl-[(2R,3R,12R)-2-(3,4-dihydroxyphenyl)-3,5,9,10-tetrahydroxy-3,4-dihydro-2H,12H-pyrano[2,3-a]xanthen-12-yl]acetat [German] [ACD/IUPAC Name]
catuabin A
https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65601
  • Miscellaneous
    • Chemical Class:

      An organic heterotetracyclic compound that is 3,4-dihydro-2<element>H</element>,12<element>H</element>-pyrano[2,3-<ital>a</ital>]xanthene substituted by a 3,4-dihydroxyphenyl group at position 2, hydr oxy groups at positions 3, 5, 9 and 10 and a 2-methoxy-2-oxoethyl group at position 12 (the 2<stereo>R</stereo>,3<stereo>R</stereo>,12<stereo>R</stereo> stereoisomer). It is isolated from the barks o f <ital>Trichilia catigua</ital> and exhibits antioxidant activity. ChEBI CHEBI:65601
      An organic heterotetracyclic compound that is 3,4-dihydro-2H,12H-pyrano[2,3-a]xanthene substituted by a 3,4-dihydroxyphenyl group at position 2, hydr; oxy groups at positions 3, 5, 9 and 10 and a 2-me thoxy-2-oxoethyl group at position 12 (the 2R,3R,12R stereoisomer). It is isolated from the barks o; f Trichilia catigua and exhibits antioxidant activity. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65601

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 747.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.3±3.0 kJ/mol
Flash Point: 258.0±26.4 °C
Index of Refraction: 1.717
Molar Refractivity: 120.4±0.3 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 0.68
ACD/LogD (pH 5.5): 1.56
ACD/BCF (pH 5.5): 9.05
ACD/KOC (pH 5.5): 168.39
ACD/LogD (pH 7.4): 1.53
ACD/BCF (pH 7.4): 8.42
ACD/KOC (pH 7.4): 156.68
Polar Surface Area: 166 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 84.0±3.0 dyne/cm
Molar Volume: 305.9±3.0 cm3

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