NP-MRD: Showing NP-Card for 3-({6-[({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one (NP0252203)

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Record Information

Version

2.0

Created at

2022-09-07 15:38:29 UTC

Updated at

2022-09-07 15:38:29 UTC

NP-MRD ID

NP0252203

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-({6-[({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

Description

Kaempferol 3-(2''-rhamnosylrutinoside) belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Kaempferol 3-(2''-rhamnosylrutinoside) is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Kaempferol 3-(2''-rhamnosylrutinoside) has been detected, but not quantified in, alcoholic beverages and herbs and spices. 3-({6-[({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one is found in Acalypha indica and Nicotiana rosulata. This could make kaempferol 3-(2''-rhamnosylrutinoside) a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241216432D          

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M  END

     RDKit          3D

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 17 70  1  6
 19 71  1  1
 32 77  1  0
 34 78  1  0
 35 79  1  0
 37 80  1  0
 24 72  1  0
 25 73  1  0
 27 74  1  0
 28 75  1  0
 29 76  1  0
 41 81  1  6
 42 82  1  0
 43 83  1  6
 44 84  1  0
 45 85  1  6
 46 86  1  0
  6 58  1  6
  4 57  1  6
  2 56  1  6
  1 53  1  0
  1 54  1  0
  1 55  1  0
 51 91  1  1
 52 92  1  0
 49 89  1  1
 50 90  1  0
 47 87  1  1
 48 88  1  0
  7 59  1  1
  8 60  1  0
  9 61  1  6
 10 62  1  0
M  END


  Mrv0541 02241216432D          

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   -0.7150    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1436    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5723    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    4.9501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 32  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 45  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 43  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 40  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 47  1  0  0  0  0
 37 38  1  0  0  0  0
 37 52  1  0  0  0  0
 38 39  1  0  0  0  0
 38 49  1  0  0  0  0
 40 41  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 51  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0252203

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(OC2OC(C)C(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(47-10)52-30-25(43)20(38)11(2)48-33(30)46-9-17-21(39)24(42)27(45)32(50-17)51-29-22(40)18-15(36)7-14(35)8-16(18)49-28(29)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3

> <INCHI_KEY>
WQRYALSJYYLFRY-UHFFFAOYSA-N

> <FORMULA>
C33H40O19

> <MOLECULAR_WEIGHT>
740.6593

> <EXACT_MASS>
740.216379098

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
71.08283731634648

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({6-[({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
-1.2891213323333326

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.440140659992503

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433889518395325

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6765067029860212

> <JCHEM_POLAR_SURFACE_AREA>
304.21

> <JCHEM_REFRACTIVITY>
169.03380000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({6-[({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       0.000  -2.310   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.000  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.335  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.335  -6.160   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.000  -6.930   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -2.667  -2.310   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.667  -3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.335  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.335  -6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001  -6.160   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.333  -6.930   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.334  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -8.470   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.334  -8.470   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.668  -9.240   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.667  -3.850   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.667  -2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.335  -1.540   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.335   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.770   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.335   0.000   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.667   0.770   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.001   0.000   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -5.333   0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.668   0.000   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.334  -2.310   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.001  -1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.001   0.000   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.334   0.770   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.335   4.620   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.000   5.390   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.000   6.930   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.335   7.700   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.335   9.240   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.667   0.770   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.667   2.310   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -6.668   3.080   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -5.333   2.310   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.001   3.080   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.667   2.310   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.335   3.080   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -1.335   4.620   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -2.667   5.390   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -2.667   6.930   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.001   7.700   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -4.001   4.620   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       1.335   7.700   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4   21                                                  
CONECT    4    3    5   16                                                  
CONECT    5    4    9                                                       
CONECT    6    7                                                            
CONECT    7    6    8   11                                                  
CONECT    8    2    7    9                                                  
CONECT    9    5    8   10                                                  
CONECT   10    9   12                                                       
CONECT   11    7   12                                                       
CONECT   12   10   11   13                                                  
CONECT   13   12                                                            
CONECT   14   15   19                                                       
CONECT   15   14   16                                                       
CONECT   16    4   15   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   14   18   20                                                  
CONECT   20   19                                                            
CONECT   21    3   22                                                       
CONECT   22   21   23   32                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   40                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   45                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   43                                                  
CONECT   30   29                                                            
CONECT   31   32                                                            
CONECT   32   22   31   33                                                  
CONECT   33   32   34   40                                                  
CONECT   34   33                                                            
CONECT   35   36                                                            
CONECT   36   35   37   47                                                  
CONECT   37   36   38   52                                                  
CONECT   38   37   39   49                                                  
CONECT   39   38                                                            
CONECT   40   24   33   41                                                  
CONECT   41   40                                                            
CONECT   42   43                                                            
CONECT   43   29   42   44                                                  
CONECT   44   43   45   51                                                  
CONECT   45   27   44   46                                                  
CONECT   46   45   47                                                       
CONECT   47   36   46   48                                                  
CONECT   48   47   49                                                       
CONECT   49   38   48   50                                                  
CONECT   50   49                                                            
CONECT   51   44                                                            
CONECT   52   37                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

View in JSmol

Synonyms

Value	Source
Kaempferol 3-rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside	HMDB

Chemical Formula

C₃₃H₄₀O₁₉

Average Mass

740.6593 Da

Monoisotopic Mass

740.21638 Da

IUPAC Name

3-({6-[({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

Traditional Name

3-({6-[({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

CAS Registry Number

Not Available

SMILES

CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(OC2OC(C)C(O)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(47-10)52-30-25(43)20(38)11(2)48-33(30)46-9-17-21(39)24(42)27(45)32(50-17)51-29-22(40)18-15(36)7-14(35)8-16(18)49-28(29)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3

InChI Key

WQRYALSJYYLFRY-UHFFFAOYSA-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
Acalypha indica	LOTUS Database	35616633
Nicotiana rosulata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Monocyclic benzene moiety
Benzenoid
Oxane
Pyran
Tertiary alcohol
Tetrahydrofuran
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12111664 )

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	-0.12	ALOGPS
logP	-1.3	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	304.21 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	169.03 m³·mol⁻¹	ChemAxon
Polarizability	71.08 Å³	ChemAxon
Number of Rings	6	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

HMDB0037432

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB016483

KNApSAcK ID

C00005211

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

74978013

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-({6-[({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one (NP0252203)

MOL for NP0252203 (3-({6-[({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one)

3D MOL for NP0252203 (3-({6-[({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one)

3D SDF for NP0252203 (3-({6-[({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one)

3D-SDF for NP0252203 (3-({6-[({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one)

PDB for NP0252203 (3-({6-[({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one)

3D PDB for NP0252203 (3-({6-[({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one)

SMILES for NP0252203 (3-({6-[({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one)

INCHI for NP0252203 (3-({6-[({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one)

Structure for NP0252203 (3-({6-[({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one)

3D Structure for NP0252203 (3-({6-[({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one)