NP-MRD: Showing NP-Card for 3-{[(2s,3s,4r,5s,6r)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one (NP0232936)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-06 14:20:41 UTC

Updated at

2022-09-06 14:20:41 UTC

NP-MRD ID

NP0232936

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{[(2s,3s,4r,5s,6r)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

Description

3-{[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. 3-{[(2s,3s,4r,5s,6r)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one is found in Epimedium wushanense. Based on a literature review very few articles have been published on 3-{[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062216202D          

 57 62  0  0  1  0            999 V2000
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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  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
    1.4289   -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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  2  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
   -2.1434   -1.2375    0.0000 C   0  0  2  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
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    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
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    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
    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
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  2  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
    4.2868    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  1  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
    2.8579    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  2  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 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
    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
    2.1434   -1.2375    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
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  1  0  0  0
  7 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 34 33  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 34 43  1  0  0  0  0
 43 44  1  1  0  0  0
 32 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 28 47  1  0  0  0  0
 47 48  1  6  0  0  0
 26 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 50 55  1  0  0  0  0
 49 56  1  0  0  0  0
 56 57  1  0  0  0  0
  6 57  2  0  0  0  0
 23 57  1  0  0  0  0
M  END

     RDKit          3D

105110  0  0  0  0  0  0  0  0999 V2000
   -4.1171    3.6139    0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6078    2.2374    0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0316    1.9612    0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7885    1.3593    1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0653   -0.0356    1.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1262   -1.0039    0.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5661   -1.8630   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7770   -1.9205   -0.6130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0166   -1.7565   -0.8846 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7244   -2.9801   -0.9673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0675   -2.8508   -1.1132 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6233   -3.9514   -2.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0504   -3.8941   -3.2518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5850   -1.4967   -1.4918 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9304   -0.7758   -0.3151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6732   -0.6939   -2.3331 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0668   -0.6771   -3.6916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2356   -1.1461   -2.3000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3168   -0.1486   -2.5164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5934   -2.7752   -0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3268   -2.7569   -0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3711   -3.6530   -0.6660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9245   -1.8872    0.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3639   -1.9093    1.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2350   -2.7193    0.8255 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7033   -1.0005    2.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0396   -1.0466    2.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0685   -0.4767    1.9074 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2849   -0.8567    2.3428 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3722   -0.2794    1.7329 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2568    0.3293    2.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1029    0.6149    0.5786 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2827   -0.1180   -0.6095 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3526    0.3559   -1.3618 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8982    0.6751   -2.6192 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8830    1.2729   -3.4014 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4635    1.1538   -4.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4391    1.7387   -5.6855 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2320    0.6070   -3.2461 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9358    1.2870   -2.2423 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9926   -0.8123   -2.7869 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1483   -1.4270   -3.7006 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4037   -0.7513   -1.3901 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4618   -0.4407   -0.5169 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8273    1.3799    0.5931 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9293    2.7290    0.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0676    1.0630    1.9073 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7354    1.6002    2.9777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2208   -0.1267    2.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0765    0.8414    3.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8530    1.8397    4.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7386    2.7772    5.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3860    2.7201    5.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3174    1.7434    5.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1777    0.8081    4.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4693   -0.1451    2.3099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169   -0.9898    1.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1057    3.8049   -0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7746    4.3999    0.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0992    3.7874    0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5028    1.7619    1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5736    2.8357   -0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2020    1.1227   -0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7379    1.6788    1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8798   -0.1051    2.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1233   -0.2461    1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6670   -1.1525   -0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5172   -3.0768   -0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7460   -3.8839   -2.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4691   -4.9373   -1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7427   -3.6019   -3.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5436   -1.6440   -2.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8134   -1.0853   -0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6850    0.3746   -2.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8584   -0.0691   -3.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1288   -1.9876   -3.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7966    0.5969   -2.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9238   -3.4581   -1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6021   -4.3165   -1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8173   -0.7293    0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9789   -1.1574    1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8870    0.1593    3.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2952   -0.1203    2.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4336    1.4119    2.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9282    1.3963    0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8211    1.2552   -0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9726    2.3715   -3.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    1.7369   -5.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2994    0.1340   -5.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8344    1.0411   -6.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8003    0.6589   -4.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6290    1.8174   -2.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9611   -1.3558   -2.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0617   -2.3973   -3.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9770   -1.7481   -1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2795    0.4689   -0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1645    0.9615   -0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2909    3.2957    0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0399    1.4440    1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3600    2.4696    3.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7647    1.9303    3.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4550    3.5482    5.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4858    3.4616    6.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1803    1.7390    6.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288    0.0656    4.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 30  1  0
 30 29  1  0
 29 28  1  0
 28 27  1  0
 27 26  1  0
 26 49  2  0
 49 56  1  0
 56 57  1  0
 57  6  2  0
  6  5  1  0
  5  4  1  0
  4  2  2  3
  2  1  1  0
  2  3  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 28 47  1  0
 47 48  1  0
 47 45  1  0
 45 46  1  0
 45 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 36 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 32 30  1  0
 43 34  1  0
 24 26  1  0
 55 50  1  0
 23 57  1  0
 18  9  1  0
 31 82  1  0
 31 83  1  0
 31 84  1  0
 30 81  1  6
 28 80  1  6
  5 65  1  0
  5 66  1  0
  4 64  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  3 61  1  0
  3 62  1  0
  3 63  1  0
  9 67  1  1
 11 68  1  1
 12 69  1  0
 12 70  1  0
 13 71  1  0
 14 72  1  6
 15 73  1  0
 16 74  1  1
 17 75  1  0
 18 76  1  6
 19 77  1  0
 20 78  1  0
 22 79  1  0
 51101  1  0
 52102  1  0
 53103  1  0
 54104  1  0
 55105  1  0
 47 99  1  6
 48100  1  0
 45 97  1  6
 46 98  1  0
 32 85  1  6
 34 86  1  1
 36 87  1  1
 37 88  1  0
 37 89  1  0
 38 90  1  0
 39 91  1  6
 40 92  1  0
 41 93  1  1
 42 94  1  0
 43 95  1  1
 44 96  1  0
M  END


  Mrv1652309062216202D          

 57 62  0  0  1  0            999 V2000
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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  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
    1.4289   -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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  2  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
   -2.1434   -1.2375    0.0000 C   0  0  2  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
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    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
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    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
    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
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  2  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
    4.2868    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  1  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
    2.8579    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  2  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 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
    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
    2.1434   -1.2375    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
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  1  0  0  0
  7 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 34 33  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 34 43  1  0  0  0  0
 43 44  1  1  0  0  0
 32 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 28 47  1  0  0  0  0
 47 48  1  6  0  0  0
 26 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 50 55  1  0  0  0  0
 49 56  1  0  0  0  0
 56 57  1  0  0  0  0
  6 57  2  0  0  0  0
 23 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0232936

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1O[C@@H](OC2=C(OC3=C(CC=C(C)C)C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=CC(O)=C3C2=O)C2=CC=CC=C2)[C@@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H48O19/c1-14(2)9-10-17-19(52-37-29(48)26(45)23(42)20(12-39)53-37)11-18(41)22-25(44)35(33(55-34(17)22)16-7-5-4-6-8-16)57-36-31(50)28(47)32(15(3)51-36)56-38-30(49)27(46)24(43)21(13-40)54-38/h4-9,11,15,20-21,23-24,26-32,36-43,45-50H,10,12-13H2,1-3H3/t15-,20-,21-,23-,24-,26+,27+,28-,29-,30-,31+,32-,36+,37-,38+/m1/s1

> <INCHI_KEY>
KNXXJKYMMAWKEF-CBLHNZFXSA-N

> <FORMULA>
C38H48O19

> <MOLECULAR_WEIGHT>
808.783

> <EXACT_MASS>
808.278979326

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
80.08014383039468

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <JCHEM_LOGP>
-0.8011314256666663

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.7700419389613

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.068539937022195

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953478924045

> <JCHEM_POLAR_SURFACE_AREA>
304.21

> <JCHEM_REFRACTIVITY>
192.57049999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -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  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.335  10.780   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       8.002   9.240   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   57                                                  
CONECT    7    6    8   20                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    9   19                                                  
CONECT   19   18                                                            
CONECT   20    7   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   57                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   49                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   47                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   45                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   43                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   34   44                                                  
CONECT   44   43                                                            
CONECT   45   32   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   28   48                                                  
CONECT   48   47                                                            
CONECT   49   26   50   56                                                  
CONECT   50   49   51   55                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   50                                                       
CONECT   56   49   57                                                       
CONECT   57   56    6   23                                                  
MASTER        0    0    0    0    0    0    0    0   57    0  124    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₈O₁₉

Average Mass

808.7830 Da

Monoisotopic Mass

808.27898 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H]1O[C@@H](OC2=C(OC3=C(CC=C(C)C)C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=CC(O)=C3C2=O)C2=CC=CC=C2)[C@@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C38H48O19/c1-14(2)9-10-17-19(52-37-29(48)26(45)23(42)20(12-39)53-37)11-18(41)22-25(44)35(33(55-34(17)22)16-7-5-4-6-8-16)57-36-31(50)28(47)32(15(3)51-36)56-38-30(49)27(46)24(43)21(13-40)54-38/h4-9,11,15,20-21,23-24,26-32,36-43,45-50H,10,12-13H2,1-3H3/t15-,20-,21-,23-,24-,26+,27+,28-,29-,30-,31+,32-,36+,37-,38+/m1/s1

InChI Key

KNXXJKYMMAWKEF-CBLHNZFXSA-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
Epimedium wushanense	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
Flavonoid-3-o-glycoside
8-prenylated flavone
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Benzenoid
Monocyclic benzene moiety
Oxane
Pyran
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Polyol
Acetal
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
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

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

162986984

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,3s,4r,5s,6r)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one (NP0232936)

MOL for NP0232936 (3-{[(2s,3s,4r,5s,6r)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one)

3D MOL for NP0232936 (3-{[(2s,3s,4r,5s,6r)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one)

3D SDF for NP0232936 (3-{[(2s,3s,4r,5s,6r)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one)

3D-SDF for NP0232936 (3-{[(2s,3s,4r,5s,6r)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one)

PDB for NP0232936 (3-{[(2s,3s,4r,5s,6r)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one)

3D PDB for NP0232936 (3-{[(2s,3s,4r,5s,6r)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one)

SMILES for NP0232936 (3-{[(2s,3s,4r,5s,6r)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one)

INCHI for NP0232936 (3-{[(2s,3s,4r,5s,6r)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one)

Structure for NP0232936 (3-{[(2s,3s,4r,5s,6r)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one)

3D Structure for NP0232936 (3-{[(2s,3s,4r,5s,6r)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one)