NP-MRD: Showing NP-Card for (2s,3r,4s,5r,6r)-4,5-dihydroxy-2-methyl-6-{[(2r,3r,4s,5r,6s)-3,4,5-trihydroxy-6-{[8-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]oxy}oxan-2-yl]methoxy}oxan-3-yl acetate (NP0254894)

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Record Information

Version

2.0

Created at

2022-09-07 19:12:17 UTC

Updated at

2022-09-07 19:12:17 UTC

NP-MRD ID

NP0254894

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5r,6r)-4,5-dihydroxy-2-methyl-6-{[(2r,3r,4s,5r,6s)-3,4,5-trihydroxy-6-{[8-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]oxy}oxan-2-yl]methoxy}oxan-3-yl acetate

Description

(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-{[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-{[8-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-6-yl]oxy}oxan-2-yl]methoxy}oxan-3-yl acetate 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. Based on a literature review very few articles have been published on (2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-{[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-{[8-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-6-yl]oxy}oxan-2-yl]methoxy}oxan-3-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072221122D          

 47 51  0  0  1  0            999 V2000
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 O   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
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -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  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  1  0  0  0  0
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 20 31  1  0  0  0  0
 31 32  1  1  0  0  0
 17 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 15 37  1  0  0  0  0
 37 38  1  6  0  0  0
 13 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 11 44  1  0  0  0  0
 44 45  1  0  0  0  0
  7 45  1  0  0  0  0
  6 46  1  0  0  0  0
 46 47  2  0  0  0  0
  3 47  1  0  0  0  0
M  END

     RDKit          3D

 83 87  0  0  0  0  0  0  0  0999 V2000
   12.7997    0.3627    1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6958   -0.1125    2.0777 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4404   -0.0174    1.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2604    0.5108    0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9784    0.5695   -0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8701    0.1318    0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5299    0.1891   -0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1741   -2.2429    0.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9305    0.1117    1.2519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1335   -0.1443    0.5521 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1461    1.8702    1.4889 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1756    2.2171    2.8252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0203   -0.0173   -2.6629 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3399   -1.0624   -1.7929 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7663   -1.7217   -4.2653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8395   -0.9400   -3.1475 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.9013    0.9910   -1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0297    1.0759   -2.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4964    0.6803   -2.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6113    0.5741   -3.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9046    2.0417   -2.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2442    0.9064    1.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9644    0.1604   -4.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8568   -0.1135    3.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2472   -0.7737    2.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4944   -0.8857    3.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
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  8 53  1  0
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 41 78  1  0
 41 79  1  0
 41 80  1  0
 43 81  1  0
M  END


  Mrv1652309072221122D          

 47 51  0  0  1  0            999 V2000
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 O   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
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -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  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 20 31  1  0  0  0  0
 31 32  1  1  0  0  0
 17 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 15 37  1  0  0  0  0
 37 38  1  6  0  0  0
 13 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 11 44  1  0  0  0  0
 44 45  1  0  0  0  0
  7 45  1  0  0  0  0
  6 46  1  0  0  0  0
 46 47  2  0  0  0  0
  3 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0254894

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)C1=CC(=O)C2=CC(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)=C(OC)C(O)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C31H36O16/c1-12-27(44-13(2)32)23(36)25(38)30(43-12)42-11-20-21(34)22(35)24(37)31(47-20)46-19-9-16-17(33)10-18(14-5-7-15(40-3)8-6-14)45-28(16)26(39)29(19)41-4/h5-10,12,20-25,27,30-31,34-39H,11H2,1-4H3/t12-,20+,21-,22-,23-,24+,25+,27-,30+,31+/m0/s1

> <INCHI_KEY>
ISVJQJMGKFYXBW-PPYKPSMCSA-N

> <FORMULA>
C31H36O16

> <MOLECULAR_WEIGHT>
664.613

> <EXACT_MASS>
664.200335079

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
65.10689528995019

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-{[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-{[8-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-6-yl]oxy}oxan-2-yl]methoxy}oxan-3-yl acetate

> <JCHEM_LOGP>
-0.5059564380000002

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.934856969047022

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.473432033376355

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486860145010294

> <JCHEM_POLAR_SURFACE_AREA>
229.35999999999996

> <JCHEM_REFRACTIVITY>
156.02490000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-{[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-{[8-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]oxy}oxan-2-yl]methoxy}oxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      13.337  -0.000   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.002  -3.080   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  C   UNK     0       5.335  -3.080   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  -2.310   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   47                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   46                                                  
CONECT    7    6    8   45                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   44                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   39                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   37                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   33                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   31                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   24   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   20   32                                                  
CONECT   32   31                                                            
CONECT   33   17   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   15   38                                                  
CONECT   38   37                                                            
CONECT   39   13   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   11   45                                                  
CONECT   45   44    7                                                       
CONECT   46    6   47                                                       
CONECT   47   46    3                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

View in JSmol

Synonyms

Value	Source
(2S,3R,4S,5R,6R)-4,5-Dihydroxy-2-methyl-6-{[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-{[8-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-6-yl]oxy}oxan-2-yl]methoxy}oxan-3-yl acetic acid	Generator

Chemical Formula

C₃₁H₃₆O₁₆

Average Mass

664.6130 Da

Monoisotopic Mass

664.20034 Da

IUPAC Name

(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-{[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-{[8-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-6-yl]oxy}oxan-2-yl]methoxy}oxan-3-yl acetate

Traditional Name

(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-{[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-{[8-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]oxy}oxan-2-yl]methoxy}oxan-3-yl acetate

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C1=CC(=O)C2=CC(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)=C(OC)C(O)=C2O1

InChI Identifier

InChI=1S/C31H36O16/c1-12-27(44-13(2)32)23(36)25(38)30(43-12)42-11-20-21(34)22(35)24(37)31(47-20)46-19-9-16-17(33)10-18(14-5-7-15(40-3)8-6-14)45-28(16)26(39)29(19)41-4/h5-10,12,20-25,27,30-31,34-39H,11H2,1-4H3/t12-,20+,21-,22-,23-,24+,25+,27-,30+,31+/m0/s1

InChI Key

ISVJQJMGKFYXBW-PPYKPSMCSA-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 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 o-glycoside
Flavonoid-6-o-glycoside
7-methoxyflavonoid-skeleton
4p-methoxyflavonoid-skeleton
Hydroxyflavonoid
Flavone
8-hydroxyflavonoid
Phenolic glycoside
O-glycosyl compound
Glycosyl compound
Disaccharide
Chromone
1-benzopyran
Benzopyran
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Alkyl aryl ether
Benzenoid
Pyran
Oxane
Monocyclic benzene moiety
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	-0.51	ChemAxon
pKa (Strongest Acidic)	8.47	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	229.36 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	156.02 m³·mol⁻¹	ChemAxon
Polarizability	65.11 Å³	ChemAxon
Number of Rings	5	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

5316659

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,4s,5r,6r)-4,5-dihydroxy-2-methyl-6-{[(2r,3r,4s,5r,6s)-3,4,5-trihydroxy-6-{[8-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]oxy}oxan-2-yl]methoxy}oxan-3-yl acetate (NP0254894)

MOL for NP0254894 ((2s,3r,4s,5r,6r)-4,5-dihydroxy-2-methyl-6-{[(2r,3r,4s,5r,6s)-3,4,5-trihydroxy-6-{[8-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]oxy}oxan-2-yl]methoxy}oxan-3-yl acetate)

3D MOL for NP0254894 ((2s,3r,4s,5r,6r)-4,5-dihydroxy-2-methyl-6-{[(2r,3r,4s,5r,6s)-3,4,5-trihydroxy-6-{[8-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]oxy}oxan-2-yl]methoxy}oxan-3-yl acetate)

3D SDF for NP0254894 ((2s,3r,4s,5r,6r)-4,5-dihydroxy-2-methyl-6-{[(2r,3r,4s,5r,6s)-3,4,5-trihydroxy-6-{[8-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]oxy}oxan-2-yl]methoxy}oxan-3-yl acetate)

3D-SDF for NP0254894 ((2s,3r,4s,5r,6r)-4,5-dihydroxy-2-methyl-6-{[(2r,3r,4s,5r,6s)-3,4,5-trihydroxy-6-{[8-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]oxy}oxan-2-yl]methoxy}oxan-3-yl acetate)

PDB for NP0254894 ((2s,3r,4s,5r,6r)-4,5-dihydroxy-2-methyl-6-{[(2r,3r,4s,5r,6s)-3,4,5-trihydroxy-6-{[8-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]oxy}oxan-2-yl]methoxy}oxan-3-yl acetate)

3D PDB for NP0254894 ((2s,3r,4s,5r,6r)-4,5-dihydroxy-2-methyl-6-{[(2r,3r,4s,5r,6s)-3,4,5-trihydroxy-6-{[8-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]oxy}oxan-2-yl]methoxy}oxan-3-yl acetate)

SMILES for NP0254894 ((2s,3r,4s,5r,6r)-4,5-dihydroxy-2-methyl-6-{[(2r,3r,4s,5r,6s)-3,4,5-trihydroxy-6-{[8-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]oxy}oxan-2-yl]methoxy}oxan-3-yl acetate)

INCHI for NP0254894 ((2s,3r,4s,5r,6r)-4,5-dihydroxy-2-methyl-6-{[(2r,3r,4s,5r,6s)-3,4,5-trihydroxy-6-{[8-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]oxy}oxan-2-yl]methoxy}oxan-3-yl acetate)

Structure for NP0254894 ((2s,3r,4s,5r,6r)-4,5-dihydroxy-2-methyl-6-{[(2r,3r,4s,5r,6s)-3,4,5-trihydroxy-6-{[8-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]oxy}oxan-2-yl]methoxy}oxan-3-yl acetate)

3D Structure for NP0254894 ((2s,3r,4s,5r,6r)-4,5-dihydroxy-2-methyl-6-{[(2r,3r,4s,5r,6s)-3,4,5-trihydroxy-6-{[8-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]oxy}oxan-2-yl]methoxy}oxan-3-yl acetate)