NP-MRD: Showing NP-Card for Amentoflavone 7,4'''-di-O-glucoside (NP0054345)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 00:43:38 UTC

Updated at

2022-04-28 00:43:38 UTC

NP-MRD ID

NP0054345

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Amentoflavone 7,4'''-di-O-glucoside

Description

5,7-Dihydroxy-8-[2-hydroxy-5-(5-hydroxy-4-oxo-7-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)phenyl]-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. Amentoflavone 7,4'''-di-O-glucoside is found in Psilotum nudum. Based on a literature review very few articles have been published on 5,7-dihydroxy-8-[2-hydroxy-5-(5-hydroxy-4-oxo-7-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)phenyl]-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282202432D          

 62 69  0  0  1  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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    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  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    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
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  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    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 O   0  0  0  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
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 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
    2.1434   -1.2375    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
    1.4289   -2.4750    0.0000 O   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 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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 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
    5.7158    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    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
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  7 13  2  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  9 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  6  0  0  0
 25 26  1  0  0  0  0
 22 27  1  6  0  0  0
 21 28  1  1  0  0  0
 20 29  1  1  0  0  0
 14 30  1  0  0  0  0
  3 31  1  0  0  0  0
  2 32  1  0  0  0  0
 32 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
 32 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  2  0  0  0  0
 39 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 43 48  1  0  0  0  0
 46 49  1  0  0  0  0
 50 49  1  1  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 50 55  1  0  0  0  0
 54 56  1  1  0  0  0
 56 57  1  0  0  0  0
 53 58  1  6  0  0  0
 52 59  1  1  0  0  0
 51 60  1  6  0  0  0
 35 61  1  0  0  0  0
 33 62  1  0  0  0  0
M  END

     RDKit          3D

100107  0  0  0  0  0  0  0  0999 V2000
   -2.8921   -2.0072    3.5513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8135   -1.7357    2.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0097   -2.4371    1.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9646   -2.0923    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1135   -2.8346   -0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0000   -2.4217   -2.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1892   -3.0907   -3.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5506   -4.1967   -2.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717   -4.8532   -3.5839 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538   -4.6160   -1.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1940   -5.7786   -0.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5707   -7.0034   -1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7180   -7.1039   -1.5741 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2462   -8.0996   -0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401   -8.0316   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1129   -9.2012    0.4005 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1127   -6.7654    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3567   -6.6411    0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0086   -7.6254    1.0537 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9115   -5.3573    0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1882   -4.2827    0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7562   -2.9348    0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9761   -2.6729    0.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4404   -1.3792    0.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6936   -0.2997    0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2143    0.9570    0.5272 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6016    2.1063    0.0489 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5535    2.8024   -0.6923 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1096    4.0418   -1.0833 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0842    4.5741   -2.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3736    4.6865   -1.6303 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0718    5.0022    0.1004 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9575    5.8156    0.0762 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    4.1957    1.3938 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3498    3.9367    1.7902 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2257    2.9589    1.2545 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8513    3.2584    1.2338 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4710   -0.5672   -0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0209   -1.8862   -0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9952   -4.4117   -0.2474 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4486   -5.6239   -0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3716   -3.9292   -0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6995   -1.0939   -0.2706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4805   -0.3882    0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2381    0.6752   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0613    1.4092    0.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7827    2.4274    0.3123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6534    3.3284    0.8847 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9980    3.0631    0.5906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3507    3.3280   -0.7086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7605    2.7638   -0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6730    1.4098   -0.6377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3629    4.8584   -0.8331 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0824    5.3318    0.2628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9024    5.2687   -0.7116 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2489    4.8269   -1.8615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3054    4.7439    0.5539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9230    4.8965    0.4598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1103    1.0681    2.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3594    0.0158    2.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4183   -0.3121    4.0194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5546   -0.6970    1.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4428   -3.2468    1.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5866   -1.5467   -2.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0949   -2.7829   -4.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -5.6479   -3.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1023   -8.0351   -1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7789   -9.0879   -0.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9585   -9.3863    0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8998   -5.3094    1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5661   -3.4970    1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4093   -1.1850    1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6794    1.9229   -0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1208    3.9645   -1.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0962    3.8757   -2.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7290    5.5810   -2.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0342    4.5376   -2.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9926    5.6147    0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0447    6.5705   -0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5648    4.8318    2.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9343    3.6261    1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3740    2.3485    2.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6755    3.9394    0.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8194    0.1819   -0.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0479   -2.0653   -0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4492   -4.2690    0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1488    0.8828   -1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6038    3.2211    2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7086    2.8631   -1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1535    2.9219   -1.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4088    3.2816   -0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3150    0.8463   -1.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7897    5.1926   -1.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1212    4.6611    0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8885    6.3844   -0.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6086    5.4037   -2.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6556    5.4015    1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6599    4.8207   -0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7410    1.6325    2.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9881    0.1728    4.6952 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 25  1  0
 25 24  2  0
 24 23  1  0
 23 22  2  0
 22 39  1  0
 39 38  2  0
 22 21  1  0
 21 20  2  0
 20 18  1  0
 18 19  2  0
 18 17  1  0
 17 15  2  0
 15 16  1  0
 15 14  1  0
 14 12  2  0
 12 13  1  0
 12 11  1  0
 11 41  2  0
 41 40  1  0
 11 10  1  0
 10 42  2  0
 42  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  2  0
  2 62  1  0
 62 60  2  0
 60 61  1  0
 60 59  1  0
 59 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 50 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 46 45  1  0
 45 44  2  0
 44 43  1  0
 27 36  1  0
 36 37  1  0
 36 34  1  0
 34 35  1  0
 34 32  1  0
 32 33  1  0
 32 29  1  0
 38 25  1  0
 40 21  1  0
  8 10  1  0
 43  4  1  0
 41 17  1  0
 44 62  1  0
 57 48  1  0
 31 77  1  0
 30 75  1  0
 30 76  1  0
 29 74  1  6
 27 73  1  6
 24 72  1  0
 23 71  1  0
 39 85  1  0
 38 84  1  0
 20 70  1  0
 16 69  1  0
 14 68  1  0
 13 67  1  0
 42 86  1  0
  6 64  1  0
  7 65  1  0
  9 66  1  0
  3 63  1  0
 61100  1  0
 59 99  1  0
 48 88  1  1
 50 89  1  6
 51 90  1  0
 51 91  1  0
 52 92  1  0
 53 93  1  6
 54 94  1  0
 55 95  1  1
 56 96  1  0
 57 97  1  1
 58 98  1  0
 45 87  1  0
 36 82  1  1
 37 83  1  0
 34 80  1  1
 35 81  1  0
 32 78  1  1
 33 79  1  0
M  END


  Mrv1652304282202432D          

 62 69  0  0  1  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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    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  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    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
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  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    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 O   0  0  0  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
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 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
    2.1434   -1.2375    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
    1.4289   -2.4750    0.0000 O   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 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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 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
    5.7158    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    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
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  7 13  2  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  9 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  6  0  0  0
 25 26  1  0  0  0  0
 22 27  1  6  0  0  0
 21 28  1  1  0  0  0
 20 29  1  1  0  0  0
 14 30  1  0  0  0  0
  3 31  1  0  0  0  0
  2 32  1  0  0  0  0
 32 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
 32 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  2  0  0  0  0
 39 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 43 48  1  0  0  0  0
 46 49  1  0  0  0  0
 50 49  1  1  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 50 55  1  0  0  0  0
 54 56  1  1  0  0  0
 56 57  1  0  0  0  0
 53 58  1  6  0  0  0
 52 59  1  1  0  0  0
 51 60  1  6  0  0  0
 35 61  1  0  0  0  0
 33 62  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0054345

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC=C(C=C2)C2=CC(=O)C3=C(O)C=C(O)C(=C3O2)C2=CC(=CC=C2O)C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)C=C3O2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H38O20/c43-13-29-34(51)36(53)38(55)41(61-29)57-17-4-1-15(2-5-17)26-12-25(50)33-23(48)10-22(47)31(40(33)60-26)19-7-16(3-6-20(19)45)27-11-24(49)32-21(46)8-18(9-28(32)59-27)58-42-39(56)37(54)35(52)30(14-44)62-42/h1-12,29-30,34-39,41-48,51-56H,13-14H2/t29-,30+,34-,35-,36+,37+,38-,39+,41-,42-/m1/s1

> <INCHI_KEY>
DWHDQHPHIGVYHP-NHBRUZPLSA-N

> <FORMULA>
C42H38O20

> <MOLECULAR_WEIGHT>
862.746

> <EXACT_MASS>
862.195643624

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
84.93063497087839

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
0.5512216266666664

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.252436848056385

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.222525428034845

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678946580048394

> <JCHEM_POLAR_SURFACE_AREA>
332.28000000000003

> <JCHEM_REFRACTIVITY>
209.19479999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.04e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   3.850   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  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.335  10.780   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.002  10.780   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      12.003  11.550   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      10.669  13.860   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       8.002  15.400   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.335  13.860   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      10.669  -0.000   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      14.670  -0.770   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      14.670   2.310   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   32                                                  
CONECT    3    2    4   31                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   17                                                  
CONECT   10    9   11   14                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    7                                                       
CONECT   14   10   15   30                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16    9                                                       
CONECT   18   16   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21   29                                                  
CONECT   21   20   22   28                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   19                                                       
CONECT   25   23   26                                                       
CONECT   26   25                                                            
CONECT   27   22                                                            
CONECT   28   21                                                            
CONECT   29   20                                                            
CONECT   30   14                                                            
CONECT   31    3                                                            
CONECT   32    2   33   37                                                  
CONECT   33   32   34   62                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   61                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   32   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   43                                                  
CONECT   40   39   41                                                       
CONECT   41   40   36   42                                                  
CONECT   42   41                                                            
CONECT   43   39   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   49                                                  
CONECT   47   46   48                                                       
CONECT   48   47   43                                                       
CONECT   49   46   50                                                       
CONECT   50   49   51   55                                                  
CONECT   51   50   52   60                                                  
CONECT   52   51   53   59                                                  
CONECT   53   52   54   58                                                  
CONECT   54   53   55   56                                                  
CONECT   55   54   50                                                       
CONECT   56   54   57                                                       
CONECT   57   56                                                            
CONECT   58   53                                                            
CONECT   59   52                                                            
CONECT   60   51                                                            
CONECT   61   35                                                            
CONECT   62   33                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  138    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₃₈O₂₀

Average Mass

862.7460 Da

Monoisotopic Mass

862.19564 Da

IUPAC Name

5,7-dihydroxy-8-[2-hydroxy-5-(5-hydroxy-4-oxo-7-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)phenyl]-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one

Traditional Name

5,7-dihydroxy-8-[2-hydroxy-5-(5-hydroxy-4-oxo-7-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-yl)phenyl]-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-4-one

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC2=CC=C(C=C2)C2=CC(=O)C3=C(O)C=C(O)C(=C3O2)C2=CC(=CC=C2O)C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)C=C3O2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C42H38O20/c43-13-29-34(51)36(53)38(55)41(61-29)57-17-4-1-15(2-5-17)26-12-25(50)33-23(48)10-22(47)31(40(33)60-26)19-7-16(3-6-20(19)45)27-11-24(49)32-21(46)8-18(9-28(32)59-27)58-42-39(56)37(54)35(52)30(14-44)62-42/h1-12,29-30,34-39,41-48,51-56H,13-14H2/t29-,30+,34-,35-,36+,37+,38-,39+,41-,42-/m1/s1

InChI Key

DWHDQHPHIGVYHP-NHBRUZPLSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Psilotum nudum	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Biflavonoids and polyflavonoids

Direct Parent

Biflavonoids and polyflavonoids

Alternative Parents

Substituents

Bi- and polyflavonoid skeleton
Flavonoid-7-o-glycoside
Flavonoid o-glycoside
Flavonoid-4p-o-glycoside
Hydroxyflavonoid
Flavone
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
Phenolic glycoside
O-glycosyl compound
Glycosyl compound
Chromone
1-benzopyran
Benzopyran
Phenoxy compound
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
Benzenoid
Pyran
Oxane
Monosaccharide
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
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	2.07	ALOGPS
logP	0.55	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	6.22	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	332.28 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	209.19 m³·mol⁻¹	ChemAxon
Polarizability	84.93 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162908185

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Amentoflavone 7,4'''-di-O-glucoside (NP0054345)

MOL for NP0054345 (Amentoflavone 7,4'''-di-O-glucoside)

3D MOL for NP0054345 (Amentoflavone 7,4'''-di-O-glucoside)

3D SDF for NP0054345 (Amentoflavone 7,4'''-di-O-glucoside)

3D-SDF for NP0054345 (Amentoflavone 7,4'''-di-O-glucoside)

PDB for NP0054345 (Amentoflavone 7,4'''-di-O-glucoside)

3D PDB for NP0054345 (Amentoflavone 7,4'''-di-O-glucoside)

SMILES for NP0054345 (Amentoflavone 7,4'''-di-O-glucoside)

INCHI for NP0054345 (Amentoflavone 7,4'''-di-O-glucoside)

Structure for NP0054345 (Amentoflavone 7,4'''-di-O-glucoside)

3D Structure for NP0054345 (Amentoflavone 7,4'''-di-O-glucoside)