NP-MRD: Showing NP-Card for (2s,3r,4s,5s)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2s,3r,4r,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-8-yl]-4,5-dihydroxyoxan-3-yl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (NP0241572)

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Record Information

Version

2.0

Created at

2022-09-07 01:41:36 UTC

Updated at

2022-09-07 01:41:36 UTC

NP-MRD ID

NP0241572

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5s)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2s,3r,4r,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-8-yl]-4,5-dihydroxyoxan-3-yl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Description

(2S,3R,4S,5S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-8-yl]-4,5-dihydroxyoxan-3-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate belongs to the class of organic compounds known as flavonoid 8-c-glycosides. Flavonoid 8-C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone. (2s,3r,4s,5s)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2s,3r,4r,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-8-yl]-4,5-dihydroxyoxan-3-yl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate is found in Triticum aestivum. Based on a literature review very few articles have been published on (2S,3R,4S,5S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-8-yl]-4,5-dihydroxyoxan-3-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072203412D          

 55 60  0  0  1  0            999 V2000
   -4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    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
   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   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
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  2  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 O   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
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    2.8579    0.8250    0.0000 O   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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   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
   -5.0013   -2.8875    0.0000 O   0  0  0  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
   -4.2868   -1.6500    0.0000 C   0  0  0  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
  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
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  1  0  0  0
 16 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 35 41  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  1  0  0  0  0
 13 43  2  0  0  0  0
 30 43  1  0  0  0  0
 12 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
 11 48  1  0  0  0  0
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  5 50  2  0  0  0  0
 50 51  1  0  0  0  0
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 52 53  1  0  0  0  0
 51 54  2  0  0  0  0
  3 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END

     RDKit          3D

 93 98  0  0  0  0  0  0  0  0999 V2000
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    2.6309    0.2456   -1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7656    1.0228   -0.4725 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4542    1.3982   -0.9641 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5359    1.5363    0.0734 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8225    0.7810    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9109   -0.4913   -0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9015   -1.0464   -1.1747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1264   -1.2021   -0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3359   -2.5425   -1.0848 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0774   -3.3204   -0.2007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8271   -4.3255   -0.8321 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.1588   -6.2489   -0.2130 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5652    6.5335    3.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4089    5.0155    2.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7852    2.5804    1.2221 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6812    2.7266    0.7609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1206    3.8214    0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1767    3.7493   -1.3275 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4443    3.4643   -1.8032 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0116   -4.5868    0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9848   -4.5128   -2.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3955   -6.5804   -2.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
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M  END


  Mrv1652309072203412D          

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    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    2.8579    0.8250    0.0000 O   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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  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
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   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 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724   -2.8875    0.0000 C   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
   -5.0013   -2.8875    0.0000 O   0  0  0  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
   -4.2868   -1.6500    0.0000 C   0  0  0  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
  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
 11 10  1  1  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  1  0  0  0
 16 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 35 41  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  1  0  0  0  0
 13 43  2  0  0  0  0
 30 43  1  0  0  0  0
 12 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
 11 48  1  0  0  0  0
 48 49  1  6  0  0  0
  5 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 51 54  2  0  0  0  0
  3 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0241572

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(=O)O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2C2=C3OC(=CC(=O)C3=C(O)C([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)=C2O)C2=CC=C(O)C=C2)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H38O18/c1-50-20-9-14(10-21(51-2)28(20)44)3-8-23(42)55-37-27(43)18(41)13-52-36(37)26-31(47)25(35-33(49)32(48)29(45)22(12-38)54-35)30(46)24-17(40)11-19(53-34(24)26)15-4-6-16(39)7-5-15/h3-11,18,22,27,29,32-33,35-39,41,43-49H,12-13H2,1-2H3/b8-3+/t18-,22+,27-,29-,32-,33+,35-,36-,37+/m0/s1

> <INCHI_KEY>
JMOYVOUOVQTEHY-HWQXPBHNSA-N

> <FORMULA>
C37H38O18

> <MOLECULAR_WEIGHT>
770.693

> <EXACT_MASS>
770.205814384

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
74.79743257840735

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-8-yl]-4,5-dihydroxyoxan-3-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
0.23736513066666656

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.620826985940724

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.737246993444738

> <JCHEM_PKA_STRONGEST_BASIC>
-3.644730893437341

> <JCHEM_POLAR_SURFACE_AREA>
291.82

> <JCHEM_REFRACTIVITY>
187.66299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-8-yl]-4,5-dihydroxyoxan-3-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

> <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      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -9.336  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   54                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   50                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   48                                                  
CONECT   12   11   13   44                                                  
CONECT   13   12   14   43                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   28                                                  
CONECT   17   16   18   26                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   17   27                                                  
CONECT   27   26                                                            
CONECT   28   16   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   43                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   42                                                  
CONECT   35   34   36   41                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   35                                                       
CONECT   42   34   43                                                       
CONECT   43   42   13   30                                                  
CONECT   44   12   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   11   49                                                  
CONECT   49   48                                                            
CONECT   50    5   51                                                       
CONECT   51   50   52   54                                                  
CONECT   52   51   53                                                       
CONECT   53   52                                                            
CONECT   54   51    3   55                                                  
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

View in JSmol

Synonyms

Value	Source
(2S,3R,4S,5S)-2-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-8-yl]-4,5-dihydroxyoxan-3-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₇H₃₈O₁₈

Average Mass

770.6930 Da

Monoisotopic Mass

770.20581 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2C2=C3OC(=CC(=O)C3=C(O)C([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)=C2O)C2=CC=C(O)C=C2)=CC(OC)=C1O

InChI Identifier

InChI=1S/C37H38O18/c1-50-20-9-14(10-21(51-2)28(20)44)3-8-23(42)55-37-27(43)18(41)13-52-36(37)26-31(47)25(35-33(49)32(48)29(45)22(12-38)54-35)30(46)24-17(40)11-19(53-34(24)26)15-4-6-16(39)7-5-15/h3-11,18,22,27,29,32-33,35-39,41,43-49H,12-13H2,1-2H3/b8-3+/t18-,22+,27-,29-,32-,33+,35-,36-,37+/m0/s1

InChI Key

JMOYVOUOVQTEHY-HWQXPBHNSA-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
Triticum aestivum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid 8-c-glycosides. Flavonoid 8-C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid 8-C-glycosides

Alternative Parents

Substituents

Flavonoid-8-c-glycoside
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Flavone
Phenolic glycoside
Cinnamic acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
C-glycosyl compound
Chromone
Glycosyl compound
Benzopyran
Methoxyphenol
M-dimethoxybenzene
1-benzopyran
Dimethoxybenzene
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Styrene
Fatty acid ester
Alkyl aryl ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Oxane
Monosaccharide
Pyran
Vinylogous acid
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Polyol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Ether
Carboxylic acid derivative
Dialkyl ether
Oxacycle
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Primary alcohol
Alcohol
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source

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

163193081

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,5s)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2s,3r,4r,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-8-yl]-4,5-dihydroxyoxan-3-yl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (NP0241572)

MOL for NP0241572 ((2s,3r,4s,5s)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2s,3r,4r,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-8-yl]-4,5-dihydroxyoxan-3-yl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D MOL for NP0241572 ((2s,3r,4s,5s)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2s,3r,4r,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-8-yl]-4,5-dihydroxyoxan-3-yl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D SDF for NP0241572 ((2s,3r,4s,5s)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2s,3r,4r,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-8-yl]-4,5-dihydroxyoxan-3-yl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D-SDF for NP0241572 ((2s,3r,4s,5s)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2s,3r,4r,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-8-yl]-4,5-dihydroxyoxan-3-yl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

PDB for NP0241572 ((2s,3r,4s,5s)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2s,3r,4r,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-8-yl]-4,5-dihydroxyoxan-3-yl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D PDB for NP0241572 ((2s,3r,4s,5s)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2s,3r,4r,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-8-yl]-4,5-dihydroxyoxan-3-yl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

SMILES for NP0241572 ((2s,3r,4s,5s)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2s,3r,4r,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-8-yl]-4,5-dihydroxyoxan-3-yl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

INCHI for NP0241572 ((2s,3r,4s,5s)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2s,3r,4r,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-8-yl]-4,5-dihydroxyoxan-3-yl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

Structure for NP0241572 ((2s,3r,4s,5s)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2s,3r,4r,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-8-yl]-4,5-dihydroxyoxan-3-yl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D Structure for NP0241572 ((2s,3r,4s,5s)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2s,3r,4r,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-8-yl]-4,5-dihydroxyoxan-3-yl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)