NP-MRD: Showing NP-Card for 5-hydroxy-3,7-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy})-2-(3,4,5-trihydroxyphenyl)chromen-4-one (NP0153607)

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Record Information

Version

2.0

Created at

2022-09-02 10:17:45 UTC

Updated at

2022-09-02 10:17:45 UTC

NP-MRD ID

NP0153607

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-hydroxy-3,7-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy})-2-(3,4,5-trihydroxyphenyl)chromen-4-one

Description

5-Hydroxy-3,7-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy})-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Based on a literature review very few articles have been published on 5-hydroxy-3,7-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy})-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022212172D          

 65 71  0  0  1  0            999 V2000
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
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 13 14  1  0  0  0  0
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 20 21  1  0  0  0  0
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  7 58  1  0  0  0  0
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 62 63  1  1  0  0  0
 62 64  1  0  0  0  0
  2 64  1  0  0  0  0
 64 65  1  6  0  0  0
M  END

     RDKit          3D

115121  0  0  0  0  0  0  0  0999 V2000
   12.3078   -1.0570   -0.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
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 63113  1  0
 64114  1  6
 65115  1  0
M  END


  Mrv1652309022212172D          

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 62 64  1  0  0  0  0
  2 64  1  0  0  0  0
 64 65  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0153607

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC(O)=C4C(=O)C(O[C@@H]5O[C@H](CO[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)=C(OC4=C3)C3=CC(O)=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H50O26/c1-9-20(43)26(49)30(53)36(59-9)57-7-17-23(46)28(51)32(55)38(63-17)61-12-5-13(40)19-16(6-12)62-34(11-3-14(41)22(45)15(42)4-11)35(25(19)48)65-39-33(56)29(52)24(47)18(64-39)8-58-37-31(54)27(50)21(44)10(2)60-37/h3-6,9-10,17-18,20-21,23-24,26-33,36-47,49-56H,7-8H2,1-2H3/t9-,10-,17+,18+,20-,21-,23+,24+,26+,27+,28-,29-,30+,31+,32+,33+,36+,37+,38+,39-/m0/s1

> <INCHI_KEY>
SLFUCYSXSNDGIW-OSHKTPJNSA-N

> <FORMULA>
C39H50O26

> <MOLECULAR_WEIGHT>
934.803

> <EXACT_MASS>
934.25903173

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
87.2579301208145

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-3,7-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy})-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.70

> <JCHEM_LOGP>
-4.1643200689999995

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.150825608638602

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.058302888827504

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9472037545225325

> <JCHEM_POLAR_SURFACE_AREA>
423.8200000000001

> <JCHEM_REFRACTIVITY>
205.1400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-3,7-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy})-2-(3,4,5-trihydroxyphenyl)chromen-4-one

> <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  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.000   9.240   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       5.335  -3.080   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  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -4.001   8.470   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   64                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   60                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   58                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   54                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   53                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   52                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   41                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   39                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   35                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   33                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   25   34                                                  
CONECT   34   33                                                            
CONECT   35   22   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   20   40                                                  
CONECT   40   39                                                            
CONECT   41   18   42   51                                                  
CONECT   42   41   43   50                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   42                                                       
CONECT   51   41   52                                                       
CONECT   52   51   15   53                                                  
CONECT   53   52   11                                                       
CONECT   54    9   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56    7   59                                                  
CONECT   59   58                                                            
CONECT   60    4   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62    2   65                                                  
CONECT   65   64                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  142    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₅₀O₂₆

Average Mass

934.8030 Da

Monoisotopic Mass

934.25903 Da

IUPAC Name

5-hydroxy-3,7-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy})-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one

Traditional Name

5-hydroxy-3,7-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy})-2-(3,4,5-trihydroxyphenyl)chromen-4-one

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC(O)=C4C(=O)C(O[C@@H]5O[C@H](CO[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)=C(OC4=C3)C3=CC(O)=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C39H50O26/c1-9-20(43)26(49)30(53)36(59-9)57-7-17-23(46)28(51)32(55)38(63-17)61-12-5-13(40)19-16(6-12)62-34(11-3-14(41)22(45)15(42)4-11)35(25(19)48)65-39-33(56)29(52)24(47)18(64-39)8-58-37-31(54)27(50)21(44)10(2)60-37/h3-6,9-10,17-18,20-21,23-24,26-33,36-47,49-56H,7-8H2,1-2H3/t9-,10-,17+,18+,20-,21-,23+,24+,26+,27+,28-,29-,30+,31+,32+,33+,36+,37+,38+,39-/m0/s1

InChI Key

SLFUCYSXSNDGIW-OSHKTPJNSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
Flavonoid-3-o-glycoside
Hydroxyflavonoid
Flavone
5-hydroxyflavonoid
4'-hydroxyflavonoid
3'-hydroxyflavonoid
Phenolic glycoside
O-glycosyl compound
Glycosyl compound
Disaccharide
Chromone
1-benzopyran
Benzopyran
Pyrogallol derivative
Benzenetriol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
Benzenoid
Pyran
Oxane
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
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	-0.7	ALOGPS
logP	-4.2	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	7.06	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	26	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	423.82 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	205.14 m³·mol⁻¹	ChemAxon
Polarizability	87.26 Å³	ChemAxon
Number of Rings	7	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

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163015313

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-hydroxy-3,7-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy})-2-(3,4,5-trihydroxyphenyl)chromen-4-one (NP0153607)

MOL for NP0153607 (5-hydroxy-3,7-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy})-2-(3,4,5-trihydroxyphenyl)chromen-4-one)

3D MOL for NP0153607 (5-hydroxy-3,7-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy})-2-(3,4,5-trihydroxyphenyl)chromen-4-one)

3D SDF for NP0153607 (5-hydroxy-3,7-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy})-2-(3,4,5-trihydroxyphenyl)chromen-4-one)

3D-SDF for NP0153607 (5-hydroxy-3,7-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy})-2-(3,4,5-trihydroxyphenyl)chromen-4-one)

PDB for NP0153607 (5-hydroxy-3,7-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy})-2-(3,4,5-trihydroxyphenyl)chromen-4-one)

3D PDB for NP0153607 (5-hydroxy-3,7-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy})-2-(3,4,5-trihydroxyphenyl)chromen-4-one)

SMILES for NP0153607 (5-hydroxy-3,7-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy})-2-(3,4,5-trihydroxyphenyl)chromen-4-one)

INCHI for NP0153607 (5-hydroxy-3,7-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy})-2-(3,4,5-trihydroxyphenyl)chromen-4-one)

Structure for NP0153607 (5-hydroxy-3,7-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy})-2-(3,4,5-trihydroxyphenyl)chromen-4-one)

3D Structure for NP0153607 (5-hydroxy-3,7-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy})-2-(3,4,5-trihydroxyphenyl)chromen-4-one)