NP-MRD: Showing NP-Card for 5-hydroxy-3-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-3-yl]-2-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one (NP0166718)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-03 02:08:49 UTC

Updated at

2022-09-03 02:08:49 UTC

NP-MRD ID

NP0166718

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-hydroxy-3-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-3-yl]-2-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one

Description

5-Hydroxy-3-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-3-yl]-2-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-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''. 5-hydroxy-3-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-3-yl]-2-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one is found in Ormocarpum kirkii. Based on a literature review very few articles have been published on 5-hydroxy-3-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-3-yl]-2-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032204082D          

 62 69  0  0  0  0            999 V2000
    1.5836    0.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8299    0.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436    1.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4111    1.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648    1.6554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3248    2.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5712    3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4849    3.9674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524    4.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0661    5.2728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336    5.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6473    6.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3148    7.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4873    5.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1547    5.9071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5735    4.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    4.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    4.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9923    3.2963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0963    2.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    1.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6775    1.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5912    0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2587    0.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1724   -0.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8399   -1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5936   -0.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2610   -1.4035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6798   -0.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0124    0.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964    0.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   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
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    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
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -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
  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
  4  6  1  0  0  0  0
  6  7  2  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  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  2  0  0  0  0
  3 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
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 24 30  1  0  0  0  0
 23 31  1  0  0  0  0
  2 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 41 50  1  0  0  0  0
 50 51  1  0  0  0  0
 39 52  1  0  0  0  0
 52 53  2  0  0  0  0
 35 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 32 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 61 62  2  0  0  0  0
 56 62  1  0  0  0  0
M  END

     RDKit          3D

104111  0  0  0  0  0  0  0  0999 V2000
   -0.1712    0.3327    0.7502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9530   -0.2576    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3809   -0.0735    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9501    1.1000    0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0480    2.1095    0.9358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3261    1.2383    0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1558    0.1880    0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5173    0.2242    0.4700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3524    1.2500    0.8855 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9786    0.8327    2.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8758    1.7564    2.5317 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3276    3.1465    2.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3878    3.9395    3.1784 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0500    1.7878    1.5813 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.6871    0.5346    1.6842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6548    2.0142    0.1693 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8412    3.3896   -0.1038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3074    1.5692   -0.2262 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6985    2.6016   -0.9784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5658   -0.9762   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1878   -1.1384   -0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004   -2.2835   -0.6269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737   -2.4188   -1.1412 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4857   -2.9437   -2.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3967   -4.0017   -2.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6757   -4.5660   -3.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0728   -4.1088   -4.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3794   -4.7077   -6.2101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1857   -3.0762   -4.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8841   -2.4839   -3.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4516   -1.1970   -1.0647 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0150   -1.3110   -1.0192 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5323    0.1218   -1.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8020    1.0153   -1.5863 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8380    0.4889   -0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2891    1.7792   -0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5056    2.7417   -1.4240 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5583    2.0789   -0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626    1.1511    0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6337    1.3947    0.7752 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3444    2.5914    0.7445 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4679    2.5258   -0.0851 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5722    1.9660    0.5032 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3926    0.5193    0.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0996   -0.2663   -0.2105 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1143    2.7934    1.6480 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1565    3.6164    1.2081 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0542    3.7147    2.2149 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0897    4.9817    1.6612 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7156    3.0596    2.1373 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7561    3.9575    2.6004 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8470   -0.1449    0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5977   -0.4787   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0548   -1.7401    0.1220 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6259   -1.9721    0.1921 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5198   -3.4582    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9536   -4.1152   -0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8994   -5.4876   -1.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4186   -6.2275    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956   -7.6110   -0.0737 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9960   -5.5353    1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0308   -4.1766    1.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2783    3.0407    1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7289    2.1555    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7525    2.1392    1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2681    1.4533    3.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0328    3.6206    1.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4946    3.0988    3.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7689    4.5237    2.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8173    2.5314    1.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5465    0.1900    2.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4276    1.5051   -0.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4993    3.5328   -1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3732    0.7020   -0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7484    2.3792   -1.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1876   -1.8266   -0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8696   -3.3101   -0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8845   -4.3803   -1.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3798   -5.3783   -3.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0341   -5.4650   -6.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7088   -2.7144   -5.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1879   -1.6788   -3.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865   -0.5995   -2.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -1.7962   -1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8841    3.6730   -1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9414    3.0982   -0.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7100    3.3834    0.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3738    1.9601   -0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3703    0.2062    1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6028    0.3571    1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5608    0.2443   -0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5180    2.1470    2.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7078    4.3680    0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2896    3.8307    3.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2184    5.2448    1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7056    2.2082    2.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3471    3.6856    3.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4718   -0.9001    0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2275   -1.5594    1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3378   -3.5807   -1.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2442   -6.0077   -1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6137   -8.1163   -0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6107   -6.0973    2.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6965   -3.6231    2.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
 45 44  1  0
 44 43  1  0
 43 42  1  0
 42 41  1  0
 41 40  1  0
 40 39  1  0
 39 38  2  0
 38 36  1  0
 36 37  1  0
 36 35  2  0
 35 33  1  0
 33 34  2  0
 33 32  1  0
 32 55  1  0
 55 54  1  0
 54 53  1  0
 53 52  2  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 59 61  1  0
 61 62  2  0
 32 31  1  0
 31 23  1  0
 23 22  1  0
 22 21  1  0
 21 20  2  0
 20  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  6  2  0
  6  4  1  0
  4  5  1  0
  4  3  2  0
  3  2  1  0
  2  1  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 41 50  1  0
 50 51  1  0
 50 48  1  0
 48 49  1  0
 48 46  1  0
 46 47  1  0
 46 43  1  0
 52 39  1  0
 62 56  1  0
  2 31  1  0
 30 24  1  0
 53 35  1  0
  3 21  1  0
 18  9  1  0
 45 91  1  0
 44 89  1  0
 44 90  1  0
 43 88  1  6
 41 87  1  6
 38 86  1  0
 37 85  1  0
 32 84  1  6
 55 99  1  1
 52 98  1  0
 57100  1  0
 58101  1  0
 60102  1  0
 61103  1  0
 62104  1  0
 31 83  1  6
 23 77  1  1
 20 76  1  0
  9 65  1  1
 11 66  1  1
 12 67  1  0
 12 68  1  0
 13 69  1  0
 14 70  1  1
 15 71  1  0
 16 72  1  6
 17 73  1  0
 18 74  1  6
 19 75  1  0
  6 64  1  0
  5 63  1  0
 25 78  1  0
 26 79  1  0
 28 80  1  0
 29 81  1  0
 30 82  1  0
 50 96  1  1
 51 97  1  0
 48 94  1  1
 49 95  1  0
 46 92  1  1
 47 93  1  0
M  END


  Mrv1652309032204082D          

 62 69  0  0  0  0            999 V2000
    1.5836    0.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8299    0.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436    1.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4111    1.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648    1.6554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3248    2.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5712    3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4849    3.9674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524    4.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0661    5.2728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336    5.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6473    6.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3148    7.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4873    5.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1547    5.9071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5735    4.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    4.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    4.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9923    3.2963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0963    2.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    1.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6775    1.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5912    0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2587    0.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1724   -0.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8399   -1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5936   -0.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2610   -1.4035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6798   -0.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0124    0.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964    0.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   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
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    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
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -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
  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
  4  6  1  0  0  0  0
  6  7  2  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  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  2  0  0  0  0
  3 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
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 24 30  1  0  0  0  0
 23 31  1  0  0  0  0
  2 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 41 50  1  0  0  0  0
 50 51  1  0  0  0  0
 39 52  1  0  0  0  0
 52 53  2  0  0  0  0
 35 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 32 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 61 62  2  0  0  0  0
 56 62  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0166718

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC2=CC(O)=C3C(=O)C(C(OC3=C2)C2=CC=C(O)C=C2)C2C(OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H42O20/c43-13-25-31(49)35(53)37(55)41(61-25)57-19-9-21(47)27-23(11-19)59-39(15-1-5-17(45)6-2-15)29(33(27)51)30-34(52)28-22(48)10-20(58-42-38(56)36(54)32(50)26(14-44)62-42)12-24(28)60-40(30)16-3-7-18(46)8-4-16/h1-12,25-26,29-32,35-50,53-56H,13-14H2

> <INCHI_KEY>
RVPPNKOUWPOQRX-UHFFFAOYSA-N

> <FORMULA>
C42H42O20

> <MOLECULAR_WEIGHT>
866.778

> <EXACT_MASS>
866.226943752

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
84.86146195105584

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-3-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-3-yl]-2-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
0.8671892379999999

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.777636529893465

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.257701654910386

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9540579984501543

> <JCHEM_POLAR_SURFACE_AREA>
332.28000000000003

> <JCHEM_REFRACTIVITY>
205.01319999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-3-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-3-yl]-2-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  O   UNK     0       2.956   0.653   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.549   1.280   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.388   2.811   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.634   3.716   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.041   3.090   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.473   5.248   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.066   5.874   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.905   7.406   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.151   8.311   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.990   9.843   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.236  10.748   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.075  12.279   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.321  13.185   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.643  10.121   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.889  11.027   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.804   8.590   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.211   7.964   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.558   7.685   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.719   6.153   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.180   4.969   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.019   3.438   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.265   2.532   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.104   1.001   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.350   0.096   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.189  -1.436   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.434  -2.341   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.841  -1.715   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.087  -2.620   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -5.002  -0.183   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.756   0.722   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.303   0.374   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.913   0.905   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      13.337  -0.000   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   31                                                  
CONECT    3    2    4   21                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
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    3   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   24                                                       
CONECT   31   23    2   32                                                  
CONECT   32   31   33   55                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   53                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   52                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   50                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   46                                                  
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   43   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   41   51                                                  
CONECT   51   50                                                            
CONECT   52   39   53                                                       
CONECT   53   52   35   54                                                  
CONECT   54   53   55                                                       
CONECT   55   54   32   56                                                  
CONECT   56   55   57   62                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62                                                       
CONECT   62   61   56                                                       
MASTER        0    0    0    0    0    0    0    0   62    0  138    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₄₂O₂₀

Average Mass

866.7780 Da

Monoisotopic Mass

866.22694 Da

IUPAC Name

5-hydroxy-3-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-3-yl]-2-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=CC(O)=C3C(=O)C(C(OC3=C2)C2=CC=C(O)C=C2)C2C(OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C42H42O20/c43-13-25-31(49)35(53)37(55)41(61-25)57-19-9-21(47)27-23(11-19)59-39(15-1-5-17(45)6-2-15)29(33(27)51)30-34(52)28-22(48)10-20(58-42-38(56)36(54)32(50)26(14-44)62-42)12-24(28)60-40(30)16-3-7-18(46)8-4-16/h1-12,25-26,29-32,35-50,53-56H,13-14H2

InChI Key

RVPPNKOUWPOQRX-UHFFFAOYSA-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
Ormocarpum kirkii	LOTUS Database	35616633

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
4'-hydroxyflavonoid
5-hydroxyflavonoid
Hydroxyflavonoid
Flavanone
Flavan
Phenolic glycoside
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Alkyl glycoside
O-glycosyl compound
Chromone
Glycosyl compound
Benzopyran
Chromane
1-benzopyran
Aryl alkyl ketone
Aryl ketone
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Oxane
Monocyclic benzene moiety
Fatty acyl
Monosaccharide
Benzenoid
Vinylogous acid
Ketone
Secondary alcohol
Organoheterocyclic compound
Ether
Acetal
Oxacycle
Polyol
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Alcohol
Aldehyde
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	1.63	ALOGPS
logP	0.87	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	8.26	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	332.28 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	205.01 m³·mol⁻¹	ChemAxon
Polarizability	84.86 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

14633229

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-hydroxy-3-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-3-yl]-2-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one (NP0166718)

MOL for NP0166718 (5-hydroxy-3-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-3-yl]-2-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one)

3D MOL for NP0166718 (5-hydroxy-3-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-3-yl]-2-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one)

3D SDF for NP0166718 (5-hydroxy-3-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-3-yl]-2-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one)

3D-SDF for NP0166718 (5-hydroxy-3-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-3-yl]-2-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one)

PDB for NP0166718 (5-hydroxy-3-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-3-yl]-2-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one)

3D PDB for NP0166718 (5-hydroxy-3-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-3-yl]-2-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one)

SMILES for NP0166718 (5-hydroxy-3-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-3-yl]-2-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one)

INCHI for NP0166718 (5-hydroxy-3-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-3-yl]-2-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one)

Structure for NP0166718 (5-hydroxy-3-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-3-yl]-2-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one)

3D Structure for NP0166718 (5-hydroxy-3-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-3-yl]-2-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one)