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Chemical Name: Benzoic acid, 3,4,5-trihydroxy-, (1R,2a,3R,5a)-5-carboxy-5-hydroxy-1,2,3-cyclohexanetriyl ester, rel- Synonyms

  • 3, 4, 5-Tri-O-galloylquinic acid
  • (3R, 5R)-1-Hydroxy-3, 4, 5-tris(3, 4, 5-trihydroxyphenylcarbonyloxy)cyclohexanecarboxylic acid
AIDS# 000251
Click For Structure Based Search Links to ChemID Plus by CAS#

99745-62-7

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000251


 
C28 H24 O18  MW: 648.48 Links to PubMed by CAS#

H-bond donors: 11 H-bond acceptors: 18 PHIA (Flexible Bonds): 9.98 Calc. LogP
(MDL QSAR): 2
Company:  Calc. LogP
(KowWin): 0.88

Lines of Data: 4

Lines of Data: 18
Anti-OI data: 0
TB Min MIC

   
TB Min IC50

   
Links to NIST by AIDS#


Number of References: 2

Number of References: 4
Number of References: 0
Lipinski:    1                     (Score, out of 4)
Classes: NON-NUCLEOSIDE RT INHIBITORS; NATURAL PRODUCTS; TANNINS; QUINIC ACIDS

 

Chemical Name: Benzoic acid, 3,5-dihydroxy-4-[(3,4,5-trihydroxybenzoyl)oxy]-, 5-carboxy-5-hydroxy-2,3-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexyl ester, [1R-(1a,2a,3b,4a)]- Synonyms

  • 3, 4-G-5-diGQA
  • 3, 4-Galloyl-5-O-digalloylquinic acid
AIDS# 000253
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123134-20-3

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000253


 
C35 H28 O22  MW: 800.58 Links to PubMed by CAS#

H-bond donors: 13 H-bond acceptors: 22 PHIA (Flexible Bonds): 12.41 Calc. LogP
(MDL QSAR): 3.8
Company:  Calc. LogP
(KowWin): 0.97

Lines of Data: 3

Lines of Data: 6
Anti-OI data: 0
TB Min MIC

   
TB Min IC50

   
Links to NIST by AIDS#


Number of References: 1

Number of References: 1
Number of References: 0
Lipinski:    1                     (Score, out of 4)
Classes: TANNINS; NATURAL PRODUCTS; QUINIC ACIDS

 

Chemical Name: Benzoic acid, 3,4,5-trihydroxy-, 4-carboxy-6-hydroxy-1,2,4-cyclohexanetriyl ester, [1R-(1a,2b,4a,6a)]- Synonyms

  • 1, 3, 4-Tri-O-galloylquinic acid
  • GN-8
AIDS# 001503
Click For Structure Based Search Links to ChemID Plus by CAS#

110082-89-8

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001503


 
C28 H24 O18  MW: 648.48 Links to PubMed by CAS#

H-bond donors: 11 H-bond acceptors: 18 PHIA (Flexible Bonds): 9.98 Calc. LogP
(MDL QSAR): 1.65
Company:  Calc. LogP
(KowWin): 0.56

Lines of Data: 1

Lines of Data: 2
Anti-OI data: 0
TB Min MIC

   
TB Min IC50

   
Links to NIST by AIDS#


Number of References: 1

Number of References: 2
Number of References: 0
Lipinski:    1                     (Score, out of 4)
Classes: NATURAL PRODUCTS; QUINIC ACIDS; TANNINS

 

Chemical Name: 1,3-di-O-Caffeoylquinic acid Synonyms

  • Cynarin
  • 1, 3-Dicaffeoylquinic acid
  • Cynarine
  • Cinarine
  • Listrocol
  • Plemocil
AIDS# 008522
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30964-13-7

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008522


ISOLATED FROM PLANTS IN THE ASTERACEA FAMILY; ISOLATED FROM CYNARA SCOLYMUS; ISOLATETED FROM CYNARA CARDUNCULUS (ASTERACEAE) 
C25 H24 O12  MW: 516.45 Links to PubMed by CAS#

H-bond donors: 7 H-bond acceptors: 12 PHIA (Flexible Bonds): 8.94 Calc. LogP
(MDL QSAR): 2.14
Company:  Calc. LogP
(KowWin): 0.7

Lines of Data: 2
Anti-HIV Enzyme data: 0
Anti-OI data: 0
TB Min MIC

   
TB Min IC50

   
Links to NIST by AIDS#


Number of References: 1
Number of References: 0
Number of References: 0
Lipinski:    1                     (Score, out of 4)
Classes: TANNINS; NATURAL PRODUCTS, PLANT; CAFFEIC ACIDS; BIS-CATECHOLS; CHICORIC ACIDS; QUINIC ACIDS

 

Chemical Name: (1R,3R,4R,5R)-(-)-Tetrahydroxycyclohexanecarboxylic acid Synonyms

  • Quinic acid
  • Chinic acid
  • D-(-)-Quinic acid

  • NSC1115; NSC59258
AIDS# 009871
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77-95-236413-60-2

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009871


D-(-)-ISOMER 
C7 H12 O6  MW: 192.17 Links to PubMed by CAS#

H-bond donors: 5 H-bond acceptors: 6 PHIA (Flexible Bonds): 2.69 Calc. LogP
(MDL QSAR): -2.18
Company:  Calc. LogP
(KowWin): -2.45

Lines of Data: 6

Lines of Data: 7
Anti-OI data: 0
TB Min MIC

   
TB Min IC50

   
Links to NIST by AIDS#


Number of References: 6

Number of References: 4
Number of References: 0
Lipinski:    4                     (Score, out of 4)
Classes: TANNINS; NATURAL PRODUCTS, PLANT; CARBOXYLIC ACIDS; QUINIC ACIDS

 

Chemical Name: Cyclohexanecarboxylic acid, 3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1S,3R,4R,5R)- Synonyms

  • Chlorogenic acid
  • 3-Caffeoylquinic acid
  • Heriguard
  • 3-(3, 4-Dihydroxycinnamoyl)quinic acid

  • NSC70861; NSC407296
AIDS# 012116
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327-97-9

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012116


GEOMETRIC ISOMERISM (UNKNOWN PURITY); ISOLATED FROM CUSCUTA REFLEXA; ISOLATED FROM ASTER SCABER 
C16 H18 O9  MW: 354.31 Links to PubMed by CAS#

H-bond donors: 6 H-bond acceptors: 9 PHIA (Flexible Bonds): 5.8 Calc. LogP
(MDL QSAR): -0.45
Company:  Calc. LogP
(KowWin): -1.01

Lines of Data: 11

Lines of Data: 25

Lines of Data: 9
TB Min MIC

   
TB Min IC50

   
Links to NIST by AIDS#


Number of References: 9

Number of References: 11

Number of References: 4
Lipinski:    3                     (Score, out of 4)
Classes: TANNINS; NATURAL PRODUCTS, PLANT; CAFFEIC ACIDS; QUINIC ACIDS

 

Chemical Name: 3,4-Bis[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,5-dihydroxycyclohexanecarboxylic acid Synonyms

  • 3, 4-Di-O-Caffeoylquinic acid
  • 3, 4-DCQA

  • NSC649410
AIDS# 028061
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028061


 
C25 H24 O12  MW: 516.45 Links to PubMed by CAS#

H-bond donors: 7 H-bond acceptors: 12 PHIA (Flexible Bonds): 8.94 Calc. LogP
(MDL QSAR): 2.06
Company:  Calc. LogP
(KowWin): 1.01

Lines of Data: 7

Lines of Data: 17

Lines of Data: 1
TB Min MIC

   
TB Min IC50

   
Links to NIST by AIDS#


Number of References: 5

Number of References: 7

Number of References: 1
Lipinski:    1                     (Score, out of 4)
Classes: NON-NUCLEOSIDE RT INHIBITORS; TANNINS; NATURAL PRODUCTS; CAFFEIC ACIDS; BIS-CATECHOLS; CHICORIC ACIDS; QUINIC ACIDS

 

Chemical Name: (1S,3R,4R,5R)-3,5-Bis[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4-dihydroxycyclohexanecarboxylic acid Synonyms

  • 3, 5-Di-O-caffeoylquinic acid
  • 3, 5-DCQA
  • CJ 4-16-4
AIDS# 028062
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028062


ISOLATED FROM COFFEA ARABICA, BACCHARIS GENISTELLOIDES, ASTER SCABER, FLOS IONICERAE (OR CHIN JINYINHUA) 
C25 H24 O12  MW: 516.45 Links to PubMed by CAS#

H-bond donors: 7 H-bond acceptors: 12 PHIA (Flexible Bonds): 8.94 Calc. LogP
(MDL QSAR): 1.82
Company:  ZYMETX INC Calc. LogP
(KowWin): 1.01

Lines of Data: 5

Lines of Data: 23

Lines of Data: 12
TB Min MIC

   
TB Min IC50

   
Links to NIST by AIDS#


Number of References: 5

Number of References: 8

Number of References: 2
Lipinski:    1                     (Score, out of 4)
Classes: NON-NUCLEOSIDE RT INHIBITORS; TANNINS; NATURAL PRODUCTS, PLANT; INTEGRASE INHIBITORS; CAFFEIC ACIDS; BIS-CATECHOLS; CHICORIC ACIDS; QUINIC ACIDS

 

Chemical Name: (4S,1R,3R,5R)-3,4-Bis[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,5-dihydroxycyclohexanecarboxylic acid Synonyms

  • 4, 5-Di-O-caffeoylquinic acid
  • 4, 5-DCQA
AIDS# 028063
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028063


ISOLATED FROM SECURIDAKA LONGIPEDUNCULATA (POLYGALACEAE); ISOLATED FROM ASTER SCABER 
C25 H24 O12  MW: 516.45 Links to PubMed by CAS#

H-bond donors: 7 H-bond acceptors: 12 PHIA (Flexible Bonds): 8.94 Calc. LogP
(MDL QSAR): 2.06
Company:  Calc. LogP
(KowWin): 1.01

Lines of Data: 9

Lines of Data: 38
Anti-OI data: 0
TB Min MIC

   
TB Min IC50

   
Links to NIST by AIDS#


Number of References: 4

Number of References: 7
Number of References: 0
Lipinski:    1                     (Score, out of 4)
Classes: NON-NUCLEOSIDE RT INHIBITORS; TANNINS; NATURAL PRODUCTS, PLANT; CAFFEIC ACIDS; BIS-CATECHOLS; CHICORIC ACIDS; QUINIC ACIDS

 

Chemical Name: (1S,3R,4R,5R)-1,3,4-Trihydroxy-5-(3,4,5-trihydroxyphenylcarbonyloxy)cyclohexanecarboxylic acid Synonyms

  • 3-O-Galloylquinic acid
AIDS# 028066
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028066


 
C14 H16 O10  MW: 344.27 Links to PubMed by CAS#

H-bond donors: 7 H-bond acceptors: 10 PHIA (Flexible Bonds): 5.13 Calc. LogP
(MDL QSAR): -0.97
Company:  Calc. LogP
(KowWin): -1.6
Anti-HIV Cellular data: 0

Lines of Data: 3
Anti-OI data: 0
TB Min MIC

   
TB Min IC50

   
Links to NIST by AIDS#

Number of References: 0

Number of References: 2
Number of References: 0
Lipinski:    3                     (Score, out of 4)
Classes: NON-NUCLEOSIDE RT INHIBITORS; TANNINS; NATURAL PRODUCTS; QUINIC ACIDS

 

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