NP-MRD: Showing NP-Card for 3-{[(2s,3r,4s,5r,6r)-6-({[(2r,3r,4r,5s,6s)-3,5-dihydroxy-6-methyl-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one (NP0260579)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-08 02:47:07 UTC

Updated at

2022-09-08 02:47:07 UTC

NP-MRD ID

NP0260579

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{[(2s,3r,4s,5r,6r)-6-({[(2r,3r,4r,5s,6s)-3,5-dihydroxy-6-methyl-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

Description

Hyperin 6''-[glucosyl-(1->3)-rhamnoside], also known as Q-glu-rha-gal or quercetin-3-glu-rha-gal, 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. Hyperin 6''-[glucosyl-(1->3)-rhamnoside] is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Hyperin 6''-[glucosyl-(1->3)-rhamnoside] is found, on average, in the highest concentration within tea. 3-{[(2s,3r,4s,5r,6r)-6-({[(2r,3r,4r,5s,6s)-3,5-dihydroxy-6-methyl-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one is found in Camellia sinensis. This could make hyperin 6''-[glucosyl-(1->3)-rhamnoside] a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv0541 02241215062D          

 54 59  0  0  0  0            999 V2000
   -7.1203    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    4.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    0.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203    0.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190    4.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    4.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5492    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2699   -6.1332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7168   -6.7452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9102   -6.5723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6566   -5.7872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2097   -5.1751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0164   -5.3481    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9865   -4.5673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8499   -5.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3570   -7.1844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9703   -7.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4172   -8.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7006   -2.8691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5276   -3.6758    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7425   -3.9293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1304   -3.3762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3034   -2.5695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0885   -2.3160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4573   -3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5695   -4.7360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1397   -4.2289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4857   -2.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    0.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9768   -0.7788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2624   -1.1913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5479   -0.7788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5479    0.0462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2624    0.4587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2624    1.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334    0.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334   -1.1913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624   -2.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913   -1.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913   -2.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  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
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  8 17  2  0  0  0  0
  2 21  1  0  0  0  0
  4 18  1  0  0  0  0
 16 19  1  0  0  0  0
  9 49  1  0  0  0  0
 12 20  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 40  1  1  0  0  0
 26 28  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  6  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 37 54  1  1  0  0  0
 36 39  1  6  0  0  0
 35 40  1  6  0  0  0
 34 41  1  1  0  0  0
 33 42  1  6  0  0  0
 43 44  1  0  0  0  0
 43 48  1  0  0  0  0
 44 45  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  1  0  0  0
 47 50  1  6  0  0  0
 46 51  1  1  0  0  0
 45 52  1  1  0  0  0
 44 53  1  1  0  0  0
 53 54  1  0  0  0  0
M  END

     RDKit          3D

 94 99  0  0  0  0  0  0  0  0999 V2000
   -4.3377    4.4322    0.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2376    3.5484    1.2934 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2650    3.4172    0.3242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5794    2.2076    0.4104 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0211    1.9976    1.6397 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3406    1.9001    1.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8089    0.6816    0.9218 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1827    0.6549    0.9598 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7477   -0.3277    0.1019 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9512   -0.8043    0.7230 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1255   -0.1214    0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9849   -0.5075   -0.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8143   -1.7315   -1.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4730   -1.8573   -2.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2733   -2.9830   -3.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4532   -4.0002   -2.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2742   -5.1263   -3.7190 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7993   -3.9000   -1.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9541   -4.9125   -1.2935 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0045   -2.7400   -0.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0581    0.2511   -0.8825 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2960    1.3574   -0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4208    2.1193   -0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6632    3.2786    0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8052    4.0423   -0.2012 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8340    3.7233    1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6829    2.9929    1.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8828    3.4692    2.4432 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4490    1.8257    0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364    1.0747    1.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5072    1.3797    1.9569 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -1.3729   -0.2636 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0526   -1.0250   -1.4415 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7972   -1.7586    0.8250 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2931   -2.8070    1.6032 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3654   -0.5922    1.6705 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0341   -0.6596    2.9002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4944    1.1142   -0.0387 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7723    1.3608   -1.3930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7443    1.1424    0.7928 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8696    1.0973   -0.0464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5332   -0.0935    0.0411 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5748   -0.7667   -1.1935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9769   -2.0654   -0.9314 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0191   -2.8948   -2.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7861   -2.9552   -2.8271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3776   -2.1238   -0.3597 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5905   -3.4266    0.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5747   -1.1911    0.7888 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9312   -1.0994    1.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9732    0.1560    0.4188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1566    1.0932    1.4031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7939    2.2444    1.7740 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2408    1.9160    3.0157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8107    5.0445    1.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1814    3.8269    0.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9494    5.1745    0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7831    4.0665    2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942    2.2821   -0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8674    2.7656    1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246    1.8144    2.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3595    0.6831   -0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0575    0.2537   -0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1190   -1.0416   -2.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7861   -3.0692   -4.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6661   -5.8543   -3.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4925   -4.7925   -0.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4857   -2.7513   -0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0820    1.7618   -1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6923    4.7466   -0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0174    4.6411    1.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0796    3.1443    2.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2842   -2.3113   -0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6328   -0.3625   -1.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1126   -2.1309    0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2048   -3.6358    1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6984   -0.5410    1.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662   -1.4784    2.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635    0.1391   -0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7367    1.4302   -1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7475    0.1572    1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1001   -0.8132    0.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3141   -2.6081   -0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4607   -3.8909   -2.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7226   -2.4025   -2.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7840   -3.7515   -3.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1313   -1.9508   -1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2735   -3.4736    1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9854   -1.5623    1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1889   -0.1710    1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4890    0.4512   -0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6848    1.8727    1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8807    2.4530    2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8276    1.2495    3.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 21  1  0
 21 22  1  0
 22 29  2  0
 29 27  1  0
 27 28  1  0
 27 26  2  0
 26 24  1  0
 24 25  1  0
 24 23  2  0
 29 30  1  0
 30 31  2  0
 12 13  1  0
 13 20  2  0
 20 18  1  0
 18 19  1  0
 18 16  2  0
 16 17  1  0
 16 15  1  0
 15 14  2  0
  9 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
  4 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 44 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 40 53  1  0
 53 54  1  0
 53  2  1  0
 36  7  1  0
 51 42  1  0
 30 11  1  0
 14 13  1  0
 23 22  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  1
  4 59  1  6
  6 60  1  0
  6 61  1  0
  7 62  1  6
  9 63  1  6
 28 72  1  0
 26 71  1  0
 25 70  1  0
 23 69  1  0
 20 68  1  0
 19 67  1  0
 17 66  1  0
 15 65  1  0
 14 64  1  0
 32 73  1  6
 33 74  1  0
 34 75  1  6
 35 76  1  0
 36 77  1  1
 37 78  1  0
 38 79  1  6
 39 80  1  0
 40 81  1  1
 42 82  1  1
 44 83  1  1
 45 84  1  0
 45 85  1  0
 46 86  1  0
 47 87  1  6
 48 88  1  0
 49 89  1  1
 50 90  1  0
 51 91  1  6
 52 92  1  0
 53 93  1  1
 54 94  1  0
M  END

  Mrv0541 02241215062D          

 54 59  0  0  0  0            999 V2000
   -7.1203    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    4.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    0.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203    0.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190    4.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    4.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5492    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2699   -6.1332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7168   -6.7452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9102   -6.5723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6566   -5.7872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2097   -5.1751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0164   -5.3481    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9865   -4.5673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8499   -5.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3570   -7.1844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9703   -7.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4172   -8.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7006   -2.8691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5276   -3.6758    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7425   -3.9293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1304   -3.3762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3034   -2.5695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0885   -2.3160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4573   -3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5695   -4.7360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1397   -4.2289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4857   -2.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    0.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9768   -0.7788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2624   -1.1913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5479   -0.7788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5479    0.0462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2624    0.4587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2624    1.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334    0.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334   -1.1913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624   -2.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913   -1.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913   -2.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  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
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  8 17  2  0  0  0  0
  2 21  1  0  0  0  0
  4 18  1  0  0  0  0
 16 19  1  0  0  0  0
  9 49  1  0  0  0  0
 12 20  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 40  1  1  0  0  0
 26 28  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  6  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 37 54  1  1  0  0  0
 36 39  1  6  0  0  0
 35 40  1  6  0  0  0
 34 41  1  1  0  0  0
 33 42  1  6  0  0  0
 43 44  1  0  0  0  0
 43 48  1  0  0  0  0
 44 45  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  1  0  0  0
 47 50  1  6  0  0  0
 46 51  1  1  0  0  0
 45 52  1  1  0  0  0
 44 53  1  1  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0260579

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O21/c1-9-19(39)29(53-32-25(45)23(43)20(40)16(7-34)51-32)27(47)31(49-9)48-8-17-21(41)24(44)26(46)33(52-17)54-30-22(42)18-14(38)5-11(35)6-15(18)50-28(30)10-2-3-12(36)13(37)4-10/h2-6,9,16-17,19-21,23-27,29,31-41,43-47H,7-8H2,1H3/t9-,16+,17+,19-,20+,21-,23-,24-,25+,26+,27+,29+,31+,32-,33-/m0/s1

> <INCHI_KEY>
XEFNBVWDOQCMSG-GJHFDJSNSA-N

> <FORMULA>
C33H40O21

> <MOLECULAR_WEIGHT>
772.6581

> <EXACT_MASS>
772.206208342

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
71.81522598197283

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.56

> <JCHEM_LOGP>
-2.6395966206666657

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.451038732965287

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433960796034494

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789566937010862

> <JCHEM_POLAR_SURFACE_AREA>
344.6700000000001

> <JCHEM_REFRACTIVITY>
172.5584

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5R,6R)-6-({[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-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  C   UNK     0     -13.291   5.476   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.625   4.706   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.625   3.166   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.291   2.396   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.957   3.166   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.957   4.706   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -10.624   5.476   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -10.624   2.396   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.290   3.166   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.290   4.706   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.956   5.476   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.623   7.786   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.956   7.016   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.623   4.706   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.289   5.476   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.289   7.016   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -10.624   0.856   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0     -13.291   0.856   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.955   7.786   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -6.623   9.326   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0     -15.959   5.476   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0     -11.704 -11.449   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0     -10.671 -12.591   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.166 -12.268   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.692 -10.803   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.725  -9.660   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -11.231  -9.983   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -9.308  -8.526   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -7.186 -10.480   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -8.133 -13.411   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -11.145 -14.057   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -10.112 -15.199   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0     -14.374  -5.356   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -14.052  -6.861   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -12.586  -7.335   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -11.443  -6.302   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -11.766  -4.796   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -13.232  -4.323   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0     -10.187  -6.693   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -12.263  -8.841   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -15.194  -7.894   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -15.840  -4.882   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -9.290   0.086   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -9.290  -1.454   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -7.956  -2.224   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.623  -1.454   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.623   0.086   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.956   0.856   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -7.956   2.396   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -5.289   0.856   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -5.289  -2.224   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -7.956  -3.764   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0     -10.624  -2.224   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0     -10.624  -3.764   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   17                                                  
CONECT    9    8   10   49                                                  
CONECT   10    7    9   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16   20                                                  
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   12   15   19                                                  
CONECT   17    8                                                            
CONECT   18    4                                                            
CONECT   19   16                                                            
CONECT   20   12                                                            
CONECT   21    2                                                            
CONECT   22   23   27                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27   22   26   40                                                  
CONECT   28   26                                                            
CONECT   29   25                                                            
CONECT   30   24                                                            
CONECT   31   23   32                                                       
CONECT   32   31                                                            
CONECT   33   34   38   42                                                  
CONECT   34   33   35   41                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37   39                                                  
CONECT   37   36   38   54                                                  
CONECT   38   37   33                                                       
CONECT   39   36                                                            
CONECT   40   27   35                                                       
CONECT   41   34                                                            
CONECT   42   33                                                            
CONECT   43   44   48                                                       
CONECT   44   43   45   53                                                  
CONECT   45   44   46   52                                                  
CONECT   46   45   47   51                                                  
CONECT   47   46   48   50                                                  
CONECT   48   43   47   49                                                  
CONECT   49    9   48                                                       
CONECT   50   47                                                            
CONECT   51   46                                                            
CONECT   52   45                                                            
CONECT   53   44   54                                                       
CONECT   54   37   53                                                       
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

View in JSmol

Synonyms

Value	Source
Q-Glu-rha-gal	HMDB
Quercetin 3-glucosyl(1-3)rhamnosyl(1-6)galactoside	HMDB
Quercetin 3-glucosyl-(1->3)-rhamnosyl-(1->6)-galactoside	HMDB
Quercetin-3-glu-rha-gal	HMDB

Chemical Formula

C₃₃H₄₀O₂₁

Average Mass

772.6581 Da

Monoisotopic Mass

772.20621 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O

InChI Identifier

InChI=1S/C33H40O21/c1-9-19(39)29(53-32-25(45)23(43)20(40)16(7-34)51-32)27(47)31(49-9)48-8-17-21(41)24(44)26(46)33(52-17)54-30-22(42)18-14(38)5-11(35)6-15(18)50-28(30)10-2-3-12(36)13(37)4-10/h2-6,9,16-17,19-21,23-27,29,31-41,43-47H,7-8H2,1H3/t9-,16+,17+,19-,20+,21-,23-,24-,25+,26+,27+,29+,31+,32-,33-/m0/s1

InChI Key

XEFNBVWDOQCMSG-GJHFDJSNSA-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
Camellia sinensis	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

Oligosaccharide
Flavonoid-3-o-glycoside
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Oxane
Monocyclic benzene moiety
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Organic oxygen compound
Primary 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	-0.56	ALOGPS
logP	-2.6	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	344.67 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	172.56 m³·mol⁻¹	ChemAxon
Polarizability	71.82 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

HMDB0039375

DrugBank ID

Not Available

Phenol Explorer Compound ID

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5492482

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-{[(2s,3r,4s,5r,6r)-6-({[(2r,3r,4r,5s,6s)-3,5-dihydroxy-6-methyl-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one (NP0260579)

MOL for NP0260579 (3-{[(2s,3r,4s,5r,6r)-6-({[(2r,3r,4r,5s,6s)-3,5-dihydroxy-6-methyl-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one)

3D MOL for NP0260579 (3-{[(2s,3r,4s,5r,6r)-6-({[(2r,3r,4r,5s,6s)-3,5-dihydroxy-6-methyl-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one)

3D SDF for NP0260579 (3-{[(2s,3r,4s,5r,6r)-6-({[(2r,3r,4r,5s,6s)-3,5-dihydroxy-6-methyl-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one)

3D-SDF for NP0260579 (3-{[(2s,3r,4s,5r,6r)-6-({[(2r,3r,4r,5s,6s)-3,5-dihydroxy-6-methyl-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one)

PDB for NP0260579 (3-{[(2s,3r,4s,5r,6r)-6-({[(2r,3r,4r,5s,6s)-3,5-dihydroxy-6-methyl-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one)

3D PDB for NP0260579 (3-{[(2s,3r,4s,5r,6r)-6-({[(2r,3r,4r,5s,6s)-3,5-dihydroxy-6-methyl-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one)

SMILES for NP0260579 (3-{[(2s,3r,4s,5r,6r)-6-({[(2r,3r,4r,5s,6s)-3,5-dihydroxy-6-methyl-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one)

INCHI for NP0260579 (3-{[(2s,3r,4s,5r,6r)-6-({[(2r,3r,4r,5s,6s)-3,5-dihydroxy-6-methyl-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one)

Structure for NP0260579 (3-{[(2s,3r,4s,5r,6r)-6-({[(2r,3r,4r,5s,6s)-3,5-dihydroxy-6-methyl-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one)

3D Structure for NP0260579 (3-{[(2s,3r,4s,5r,6r)-6-({[(2r,3r,4r,5s,6s)-3,5-dihydroxy-6-methyl-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one)