NP-MRD: Showing NP-Card for (2r,3s,4r)-7-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl]oxy}-5-hydroxy-4-(2,4,6-trihydroxyphenyl)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate (NP0143392)

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Record Information

Version

2.0

Created at

2022-09-01 22:08:04 UTC

Updated at

2022-09-01 22:08:05 UTC

NP-MRD ID

NP0143392

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3s,4r)-7-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl]oxy}-5-hydroxy-4-(2,4,6-trihydroxyphenyl)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

Description

Glochiin c1 belongs to the class of organic compounds known as catechin gallates. These are organic compounds containing a gallate moiety glycosidically linked to a catechin. Thus, glochiin C1 is considered to be a flavonoid. (2r,3s,4r)-7-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl]oxy}-5-hydroxy-4-(2,4,6-trihydroxyphenyl)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate is found in Glochidion rubrum. Based on a literature review very few articles have been published on Glochiin c1.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022200082D          

 75 82  0  0  1  0            999 V2000
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
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  7 50  1  0  0  0  0
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 67 75  1  0  0  0  0
M  END

     RDKit          3D

115122  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309022200082D          

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M  END
> <DATABASE_ID>
NP0143392

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1[C@H](O)[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H](OC2=CC(O)=C3[C@H]([C@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@H](OC3=C2)C2=CC(O)=C(O)C(O)=C2)C2=C(O)C=C(O)C=C2O)O[C@@H]1COC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C48H40O27/c49-18-9-20(50)33(21(51)10-18)35-34-22(52)11-19(12-31(34)72-42(14-1-23(53)36(61)24(54)2-14)43(35)74-46(68)16-5-27(57)38(63)28(58)6-16)71-48-44(75-47(69)17-7-29(59)39(64)30(60)8-17)41(66)40(65)32(73-48)13-70-45(67)15-3-25(55)37(62)26(56)4-15/h1-12,32,35,40-44,48-66H,13H2/t32-,35-,40-,41+,42-,43+,44-,48-/m1/s1

> <INCHI_KEY>
RYRNUMFSMGLTQX-KOIYDAQESA-N

> <FORMULA>
C48H40O27

> <MOLECULAR_WEIGHT>
1048.821

> <EXACT_MASS>
1048.175696028

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
96.4521354224022

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R)-7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl]oxy}-5-hydroxy-4-(2,4,6-trihydroxyphenyl)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
4.565366085333333

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.112531030955688

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.635398175908809

> <JCHEM_PKA_STRONGEST_BASIC>
-5.548902248569363

> <JCHEM_POLAR_SURFACE_AREA>
470.73000000000013

> <JCHEM_REFRACTIVITY>
245.9284

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R)-7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl]oxy}-5-hydroxy-4-(2,4,6-trihydroxyphenyl)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.574  -1.064   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -0.198  -5.551   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -6.668   6.930   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -4.001   8.470   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -8.002   0.000   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      -6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      -9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      -9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   67                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   65                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   50                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   40                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14    9                                                       
CONECT   16   14   17                                                       
CONECT   17   16   18   27                                                  
CONECT   18   17   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   18                                                       
CONECT   27   17   28   40                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   39                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   31                                                       
CONECT   40   27   13   41                                                  
CONECT   41   40   42   48                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   41   49                                                  
CONECT   49   48                                                            
CONECT   50    7   51   63                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   62                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   54                                                       
CONECT   63   50   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63    5   66                                                  
CONECT   66   65                                                            
CONECT   67    2   68   75                                                  
CONECT   68   67   69                                                       
CONECT   69   68   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73   67                                                       
MASTER        0    0    0    0    0    0    0    0   75    0  164    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₈H₄₀O₂₇

Average Mass

1048.8210 Da

Monoisotopic Mass

1048.17570 Da

IUPAC Name

(2R,3S,4R)-7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl]oxy}-5-hydroxy-4-(2,4,6-trihydroxyphenyl)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

O[C@H]1[C@H](O)[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H](OC2=CC(O)=C3[C@H]([C@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@H](OC3=C2)C2=CC(O)=C(O)C(O)=C2)C2=C(O)C=C(O)C=C2O)O[C@@H]1COC(=O)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C48H40O27/c49-18-9-20(50)33(21(51)10-18)35-34-22(52)11-19(12-31(34)72-42(14-1-23(53)36(61)24(54)2-14)43(35)74-46(68)16-5-27(57)38(63)28(58)6-16)71-48-44(75-47(69)17-7-29(59)39(64)30(60)8-17)41(66)40(65)32(73-48)13-70-45(67)15-3-25(55)37(62)26(56)4-15/h1-12,32,35,40-44,48-66H,13H2/t32-,35-,40-,41+,42-,43+,44-,48-/m1/s1

InChI Key

RYRNUMFSMGLTQX-KOIYDAQESA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Glochidion rubrum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechin gallates. These are organic compounds containing a gallate moiety glycosidically linked to a catechin.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Catechin gallates

Alternative Parents

Substituents

Catechin gallate
Epigallocatechin
Flavonoid o-glycoside
Neoflavonoid-7-o-glycoside
Flavonoid-7-o-glycoside
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Hydroxyflavonoid
Neoflavan
Neoflavonoid skeleton
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Phenolic glycoside
Galloyl ester
Gallic acid or derivatives
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
P-hydroxybenzoic acid ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid alkyl ester
Benzoate ester
Chromane
Benzopyran
1-benzopyran
Tricarboxylic acid or derivatives
Benzenetriol
Benzoic acid or derivatives
Phloroglucinol derivative
Pyrogallol derivative
Benzoyl
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Oxane
Benzenoid
Monocyclic benzene moiety
Fatty acyl
Monosaccharide
1,2-diol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Acetal
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Ether
Hydrocarbon derivative
Organooxygen compound
Alcohol
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.56	ALOGPS
logP	4.57	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	7.64	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	18	ChemAxon
Polar Surface Area	470.73 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	245.93 m³·mol⁻¹	ChemAxon
Polarizability	96.45 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00009325

Chemspider ID

17302017

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16145546

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3s,4r)-7-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl]oxy}-5-hydroxy-4-(2,4,6-trihydroxyphenyl)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate (NP0143392)

MOL for NP0143392 ((2r,3s,4r)-7-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl]oxy}-5-hydroxy-4-(2,4,6-trihydroxyphenyl)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)

3D MOL for NP0143392 ((2r,3s,4r)-7-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl]oxy}-5-hydroxy-4-(2,4,6-trihydroxyphenyl)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)

3D SDF for NP0143392 ((2r,3s,4r)-7-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl]oxy}-5-hydroxy-4-(2,4,6-trihydroxyphenyl)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)

3D-SDF for NP0143392 ((2r,3s,4r)-7-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl]oxy}-5-hydroxy-4-(2,4,6-trihydroxyphenyl)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)

PDB for NP0143392 ((2r,3s,4r)-7-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl]oxy}-5-hydroxy-4-(2,4,6-trihydroxyphenyl)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)

3D PDB for NP0143392 ((2r,3s,4r)-7-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl]oxy}-5-hydroxy-4-(2,4,6-trihydroxyphenyl)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)

SMILES for NP0143392 ((2r,3s,4r)-7-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl]oxy}-5-hydroxy-4-(2,4,6-trihydroxyphenyl)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)

INCHI for NP0143392 ((2r,3s,4r)-7-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl]oxy}-5-hydroxy-4-(2,4,6-trihydroxyphenyl)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)

Structure for NP0143392 ((2r,3s,4r)-7-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl]oxy}-5-hydroxy-4-(2,4,6-trihydroxyphenyl)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)

3D Structure for NP0143392 ((2r,3s,4r)-7-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl]oxy}-5-hydroxy-4-(2,4,6-trihydroxyphenyl)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)