NP-MRD: Showing NP-Card for [(2r,3s,4s,5r,6s)-6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4-dihydroxy-5-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl (2z)-3-(4-hydroxyphenyl)prop-2-enoate (NP0177201)

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Record Information

Version

2.0

Created at

2022-09-03 15:00:33 UTC

Updated at

2022-09-03 15:00:33 UTC

NP-MRD ID

NP0177201

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3s,4s,5r,6s)-6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4-dihydroxy-5-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl (2z)-3-(4-hydroxyphenyl)prop-2-enoate

Description

2-[3-Methoxy-4-[[2-O-[(E)-3-(4-hydroxyphenyl)acryloyl]-6-O-[(Z)-3-(4-hydroxyphenyl)acryloyl]-beta-D-glucopyranosyl]oxy]phenyl]-5,7-dihydroxy-4H-1-benzopyran-4-one belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. [(2r,3s,4s,5r,6s)-6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4-dihydroxy-5-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl (2z)-3-(4-hydroxyphenyl)prop-2-enoate is found in Lycopodium clavatum. Based on a literature review very few articles have been published on 2-[3-Methoxy-4-[[2-O-[(E)-3-(4-hydroxyphenyl)acryloyl]-6-O-[(Z)-3-(4-hydroxyphenyl)acryloyl]-beta-D-glucopyranosyl]oxy]phenyl]-5,7-dihydroxy-4H-1-benzopyran-4-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032217002D          

 55 60  0  0  1  0            999 V2000
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309032217002D          

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   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 16 17  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6 18  1  0  0  0  0
  5 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
  3 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 32 38  1  0  0  0  0
 25 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 23 43  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
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 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  2  0  0  0  0
 49 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0177201

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1O[C@@H]1O[C@H](COC(=O)\C=C/C2=CC=C(O)C=C2)[C@@H](O)[C@H](O)[C@H]1OC(=O)\C=C\C1=CC=C(O)C=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C40H34O15/c1-50-31-16-23(30-19-28(45)36-27(44)17-26(43)18-32(36)52-30)8-13-29(31)53-40-39(55-35(47)15-7-22-4-11-25(42)12-5-22)38(49)37(48)33(54-40)20-51-34(46)14-6-21-2-9-24(41)10-3-21/h2-19,33,37-44,48-49H,20H2,1H3/b14-6-,15-7+/t33-,37-,38+,39-,40-/m1/s1

> <INCHI_KEY>
ZTVIDTMZCGUUME-WQSMBBSCSA-N

> <FORMULA>
C40H34O15

> <MOLECULAR_WEIGHT>
754.697

> <EXACT_MASS>
754.189770395

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
76.06453788953036

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenoxy]-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl (2Z)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
5.741600567333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.132064272212418

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.576433482691753

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6498401145445634

> <JCHEM_POLAR_SURFACE_AREA>
227.96999999999997

> <JCHEM_REFRACTIVITY>
194.6187

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl (2Z)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+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  -3.080   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -9.336   6.930   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -9.336 -16.170   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0     -10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -10.669 -12.320   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   21                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   19                                                  
CONECT    6    5    7   18                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   17                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   10   18                                                  
CONECT   18   17    6                                                       
CONECT   19    5   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20    3   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   43                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   39                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   32                                                       
CONECT   39   25   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   23   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   55                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   49                                                       
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

View in JSmol

Synonyms

Value	Source
2-[3-Methoxy-4-[[2-O-[(e)-3-(4-hydroxyphenyl)acryloyl]-6-O-[(Z)-3-(4-hydroxyphenyl)acryloyl]-b-D-glucopyranosyl]oxy]phenyl]-5,7-dihydroxy-4H-1-benzopyran-4-one	Generator
2-[3-Methoxy-4-[[2-O-[(e)-3-(4-hydroxyphenyl)acryloyl]-6-O-[(Z)-3-(4-hydroxyphenyl)acryloyl]-β-D-glucopyranosyl]oxy]phenyl]-5,7-dihydroxy-4H-1-benzopyran-4-one	Generator

Chemical Formula

C₄₀H₃₄O₁₅

Average Mass

754.6970 Da

Monoisotopic Mass

754.18977 Da

IUPAC Name

[(2R,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenoxy]-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl (2Z)-3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

[(2R,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl (2Z)-3-(4-hydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O[C@@H]1O[C@H](COC(=O)\C=C/C2=CC=C(O)C=C2)[C@@H](O)[C@H](O)[C@H]1OC(=O)\C=C\C1=CC=C(O)C=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1

InChI Identifier

InChI=1S/C40H34O15/c1-50-31-16-23(30-19-28(45)36-27(44)17-26(43)18-32(36)52-30)8-13-29(31)53-40-39(55-35(47)15-7-22-4-11-25(42)12-5-22)38(49)37(48)33(54-40)20-51-34(46)14-6-21-2-9-24(41)10-3-21/h2-19,33,37-44,48-49H,20H2,1H3/b14-6-,15-7+/t33-,37-,38+,39-,40-/m1/s1

InChI Key

ZTVIDTMZCGUUME-WQSMBBSCSA-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
Lycopodium clavatum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glycosides

Alternative Parents

Substituents

Flavonoid-4p-o-glycoside
Flavonoid o-glycoside
3p-methoxyflavonoid-skeleton
Flavone
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Phenolic glycoside
Coumaric acid ester
Coumaric acid or derivatives
Alkyl glycoside
Hydroxycinnamic acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid ester
Chromone
Glycosyl compound
O-glycosyl compound
1-benzopyran
Benzopyran
Anisole
Styrene
Phenoxy compound
Phenol ether
Methoxybenzene
1-hydroxy-4-unsubstituted benzenoid
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Fatty acid ester
Pyran
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Benzenoid
Oxane
Monosaccharide
Fatty acyl
Heteroaromatic compound
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
1,2-diol
Secondary alcohol
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Acetal
Ether
Carbonyl group
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen 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	5.74	ChemAxon
pKa (Strongest Acidic)	6.58	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	227.97 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	194.62 m³·mol⁻¹	ChemAxon
Polarizability	76.06 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

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

101366962

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,4s,5r,6s)-6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4-dihydroxy-5-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl (2z)-3-(4-hydroxyphenyl)prop-2-enoate (NP0177201)

MOL for NP0177201 ([(2r,3s,4s,5r,6s)-6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4-dihydroxy-5-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl (2z)-3-(4-hydroxyphenyl)prop-2-enoate)

3D MOL for NP0177201 ([(2r,3s,4s,5r,6s)-6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4-dihydroxy-5-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl (2z)-3-(4-hydroxyphenyl)prop-2-enoate)

3D SDF for NP0177201 ([(2r,3s,4s,5r,6s)-6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4-dihydroxy-5-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl (2z)-3-(4-hydroxyphenyl)prop-2-enoate)

3D-SDF for NP0177201 ([(2r,3s,4s,5r,6s)-6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4-dihydroxy-5-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl (2z)-3-(4-hydroxyphenyl)prop-2-enoate)

PDB for NP0177201 ([(2r,3s,4s,5r,6s)-6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4-dihydroxy-5-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl (2z)-3-(4-hydroxyphenyl)prop-2-enoate)

3D PDB for NP0177201 ([(2r,3s,4s,5r,6s)-6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4-dihydroxy-5-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl (2z)-3-(4-hydroxyphenyl)prop-2-enoate)

SMILES for NP0177201 ([(2r,3s,4s,5r,6s)-6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4-dihydroxy-5-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl (2z)-3-(4-hydroxyphenyl)prop-2-enoate)

INCHI for NP0177201 ([(2r,3s,4s,5r,6s)-6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4-dihydroxy-5-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl (2z)-3-(4-hydroxyphenyl)prop-2-enoate)

Structure for NP0177201 ([(2r,3s,4s,5r,6s)-6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4-dihydroxy-5-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl (2z)-3-(4-hydroxyphenyl)prop-2-enoate)

3D Structure for NP0177201 ([(2r,3s,4s,5r,6s)-6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4-dihydroxy-5-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl (2z)-3-(4-hydroxyphenyl)prop-2-enoate)