NP-MRD: Showing NP-Card for (2r,3s)-6,8-bis[(2r,3s,4s)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl]-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-3,5,7-triol (NP0256886)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-09-07 21:51:20 UTC

Updated at

2022-09-07 21:51:21 UTC

NP-MRD ID

NP0256886

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3s)-6,8-bis[(2r,3s,4s)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl]-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-3,5,7-triol

Description

(2R,3S)-6,8-bis[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 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''. (2r,3s)-6,8-bis[(2r,3s,4s)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl]-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-3,5,7-triol is found in Guibourtia coleosperma. Based on a literature review very few articles have been published on (2R,3S)-6,8-bis[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072223512D          

 62 70  0  0  1  0            999 V2000
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   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
   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    0.7145    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  2  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
    2.1434    3.7125    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    4.9500    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    4.5375    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
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   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    0.8250    0.0000 O   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
    5.7158   -0.0000    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
    3.5724    2.0625    0.0000 C   0  0  1  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    1.2375    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
    1.4289    0.8250    0.0000 C   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
    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
    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
    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  2  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
   -2.1434   -1.2375    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
    0.7145   -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
    0.0000    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  2  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    1.2375    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  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  1  0  0  0  0
 29 31  2  0  0  0  0
 24 31  1  0  0  0  0
 23 32  1  0  0  0  0
 14 32  1  0  0  0  0
 32 33  1  1  0  0  0
 13 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
  9 36  1  0  0  0  0
 37 36  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 38 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  6  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
 47 54  1  0  0  0  0
 46 55  1  0  0  0  0
 37 55  1  0  0  0  0
 55 56  1  1  0  0  0
 10 57  1  0  0  0  0
 57 58  1  0  0  0  0
  7 58  1  0  0  0  0
 58 59  1  1  0  0  0
  6 60  1  0  0  0  0
 60 61  2  0  0  0  0
  3 61  1  0  0  0  0
 61 62  1  0  0  0  0
M  END

     RDKit          3D

102110  0  0  0  0  0  0  0  0999 V2000
   -7.5039    5.6557   -3.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3977    5.2340   -2.8866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2869    4.7321   -2.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6153    3.7246   -3.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4331    3.1873   -2.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8543    3.6073   -1.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5952    3.0615   -1.0893 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5511    1.6350   -1.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4298    1.0154   -0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7379    1.7489   -0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8787    1.1934   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0783    1.8911   -0.0356 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8588   -0.1023    0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0744   -0.7112    1.0321 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4729    0.0873    2.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4825    0.4555    3.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7201    1.1866    4.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0266    1.5634    4.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2587    2.2994    5.6940 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0321    1.2044    3.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7489    0.4646    2.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7861    0.1162    1.6574 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5448   -0.9879    0.7970 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6081   -1.2277   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0745   -2.5077   -0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0728   -2.7820   -1.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6523   -1.7512   -2.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6614   -2.0321   -2.9477 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2009   -0.4716   -1.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7266    0.6293   -2.5357 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1810   -0.2236   -0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2262   -0.8134    0.0560 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0446   -1.9644   -0.7087 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6663   -0.8279    0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5181   -2.0902    0.9167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4991   -0.2788   -0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7536   -0.9672   -0.1520 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7185   -0.4610    0.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3830    0.5627    1.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3428    0.9487    2.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5828    0.3449    2.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5215    0.7673    3.6287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9038   -0.6728    1.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9499   -1.0689    0.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1887   -2.0891   -0.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1877   -2.9052   -0.5292 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4602   -4.3040   -0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8172   -4.6103    1.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0632   -5.9110    1.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9637   -6.9361    0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2198   -8.2430    0.9988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6084   -6.6405   -0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5025   -7.6557   -1.6329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3568   -5.3360   -1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7892   -2.4461   -0.1235 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9246   -2.9458   -1.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8462    3.1283   -1.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3972    3.5398   -1.9058 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4152    4.9174   -2.0680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4974    4.5838   -0.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6694    5.1383   -1.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3106    6.1269   -0.5314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1028    6.4317   -2.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3899    6.1184   -4.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2785    4.8345   -3.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0262    3.3678   -4.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9316    2.4090   -3.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243    3.4072   -0.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1844    2.8269   -0.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8530   -1.7183    1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4518    0.1710    2.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    1.4593    4.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2048    2.5866    5.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0504    1.4998    3.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3739   -1.8657    1.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6613   -3.3648    0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4548   -3.7758   -1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1335   -1.3721   -3.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4567    0.4722   -3.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8343    0.7895   -0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158    0.0242   -0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7276   -1.9312   -1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584   -2.7120    1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2453   -0.6822   -1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021    1.0046    1.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1255    1.7487    3.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4279    0.3466    3.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8600   -1.1768    1.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2970   -2.8806   -1.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8985   -3.8074    1.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3408   -6.1290    2.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4791   -8.4758    1.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6809   -8.6194   -1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0809   -5.1273   -2.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6360   -2.9112    0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0919   -2.4749   -1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9635    3.8019   -0.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7602    3.2253   -1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4261    2.9717   -2.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    5.3273   -1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0835    4.9620    0.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8994    6.4519    0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6 60  1  0
 60 61  2  0
 61 62  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 57  1  0
 57 58  1  0
 58 59  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 32  1  0
 32 33  1  0
 32 23  1  0
 23 22  1  0
 22 21  1  0
 21 20  2  0
 20 18  1  0
 18 19  1  0
 18 17  2  0
 17 16  1  0
 16 15  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  1  0
 29 31  2  0
 13 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 55  1  0
 55 56  1  0
 55 46  1  0
 46 45  1  0
 45 44  1  0
 44 43  2  0
 43 41  1  0
 41 42  1  0
 41 40  2  0
 40 39  1  0
 39 38  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  2  0
 61  3  1  0
 58  7  1  0
 15 14  1  0
 31 24  1  0
 38 37  1  0
 54 47  1  0
 36  9  1  0
 38 44  1  0
 15 21  1  0
  1 63  1  0
  1 64  1  0
  1 65  1  0
  4 66  1  0
  5 67  1  0
 60101  1  0
 62102  1  0
  7 68  1  1
 57 97  1  0
 57 98  1  0
 58 99  1  6
 59100  1  0
 12 69  1  0
 14 70  1  1
 32 81  1  6
 33 82  1  0
 23 75  1  1
 20 74  1  0
 19 73  1  0
 17 72  1  0
 16 71  1  0
 25 76  1  0
 26 77  1  0
 28 78  1  0
 30 79  1  0
 31 80  1  0
 35 83  1  0
 37 84  1  6
 55 95  1  1
 56 96  1  0
 46 89  1  6
 43 88  1  0
 42 87  1  0
 40 86  1  0
 39 85  1  0
 48 90  1  0
 49 91  1  0
 51 92  1  0
 53 93  1  0
 54 94  1  0
M  END


  Mrv1652309072223512D          

 62 70  0  0  1  0            999 V2000
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   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
   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    0.7145    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  2  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
    2.1434    3.7125    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    4.9500    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    4.5375    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
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   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    0.8250    0.0000 O   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
    5.7158   -0.0000    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
    3.5724    2.0625    0.0000 C   0  0  1  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    1.2375    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
    1.4289    0.8250    0.0000 C   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
    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
    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
    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  2  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
   -2.1434   -1.2375    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
    0.7145   -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
    0.0000    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  2  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    1.2375    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  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  1  0  0  0  0
 29 31  2  0  0  0  0
 24 31  1  0  0  0  0
 23 32  1  0  0  0  0
 14 32  1  0  0  0  0
 32 33  1  1  0  0  0
 13 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
  9 36  1  0  0  0  0
 37 36  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 38 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  6  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
 47 54  1  0  0  0  0
 46 55  1  0  0  0  0
 37 55  1  0  0  0  0
 55 56  1  1  0  0  0
 10 57  1  0  0  0  0
 57 58  1  0  0  0  0
  7 58  1  0  0  0  0
 58 59  1  1  0  0  0
  6 60  1  0  0  0  0
 60 61  2  0  0  0  0
  3 61  1  0  0  0  0
 61 62  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0256886

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1O)[C@H]1OC2=C(C[C@@H]1O)C(O)=C([C@H]1[C@H](O)[C@H](OC3=CC(O)=CC=C13)C1=CC=C(O)C(O)=C1)C(O)=C2[C@H]1[C@H](O)[C@H](OC2=CC(O)=CC=C12)C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C46H40O16/c1-59-32-11-4-18(14-30(32)53)43-31(54)17-25-39(55)37(35-23-7-5-21(47)15-33(23)60-44(41(35)57)19-2-9-26(49)28(51)12-19)40(56)38(46(25)62-43)36-24-8-6-22(48)16-34(24)61-45(42(36)58)20-3-10-27(50)29(52)13-20/h2-16,31,35-36,41-45,47-58H,17H2,1H3/t31-,35-,36-,41-,42-,43+,44+,45+/m0/s1

> <INCHI_KEY>
DKBYMWXYYGNACG-VVQRFMKCSA-N

> <FORMULA>
C46H40O16

> <MOLECULAR_WEIGHT>
848.81

> <EXACT_MASS>
848.231635208

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
86.84466450899204

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-6,8-bis[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <JCHEM_LOGP>
5.189407711333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.142319247200343

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.713963586026853

> <JCHEM_PKA_STRONGEST_BASIC>
-4.964189952367538

> <JCHEM_POLAR_SURFACE_AREA>
279.67999999999995

> <JCHEM_REFRACTIVITY>
219.53679999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-6,8-bis[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   1.540   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   1.540   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  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667   6.160   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       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   6.930   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  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.335  10.780   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      13.337   1.540   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.669  -0.000   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+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   3.850   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   61                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   60                                                  
CONECT    7    6    8   58                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   36                                                  
CONECT   10    9   11   57                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   34                                                  
CONECT   14   13   15   32                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   15   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   32                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   24                                                       
CONECT   32   23   14   33                                                  
CONECT   33   32                                                            
CONECT   34   13   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34    9   37                                                  
CONECT   37   36   38   55                                                  
CONECT   38   37   39   44                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   38   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   55                                                  
CONECT   47   46   48   54                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   47                                                       
CONECT   55   46   37   56                                                  
CONECT   56   55                                                            
CONECT   57   10   58                                                       
CONECT   58   57    7   59                                                  
CONECT   59   58                                                            
CONECT   60    6   61                                                       
CONECT   61   60    3   62                                                  
CONECT   62   61                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  140    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₆H₄₀O₁₆

Average Mass

848.8100 Da

Monoisotopic Mass

848.23164 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1O)[C@H]1OC2=C(C[C@@H]1O)C(O)=C([C@H]1[C@H](O)[C@H](OC3=CC(O)=CC=C13)C1=CC=C(O)C(O)=C1)C(O)=C2[C@H]1[C@H](O)[C@H](OC2=CC(O)=CC=C12)C1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C46H40O16/c1-59-32-11-4-18(14-30(32)53)43-31(54)17-25-39(55)37(35-23-7-5-21(47)15-33(23)60-44(41(35)57)19-2-9-26(49)28(51)12-19)40(56)38(46(25)62-43)36-24-8-6-22(48)16-34(24)61-45(42(36)58)20-3-10-27(50)29(52)13-20/h2-16,31,35-36,41-45,47-58H,17H2,1H3/t31-,35-,36-,41-,42-,43+,44+,45+/m0/s1

InChI Key

DKBYMWXYYGNACG-VVQRFMKCSA-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
Guibourtia coleosperma	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

B-type proanthocyanidin
Bi- and polyflavonoid skeleton
Proanthocyanidin
Catechin
4p-methoxyflavonoid-skeleton
Flavan-3-ol
Hydroxyflavonoid
7-hydroxyflavonoid
5-hydroxyflavonoid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
3-hydroxyflavonoid
Flavan
Methoxyphenol
1-benzopyran
Chromane
Benzopyran
Phenol ether
Anisole
Phenoxy compound
Catechol
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Ether
Organooxygen compound
Alcohol
Organic oxygen compound
Hydrocarbon derivative
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

14540950

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3s)-6,8-bis[(2r,3s,4s)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl]-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-3,5,7-triol (NP0256886)

MOL for NP0256886 ((2r,3s)-6,8-bis[(2r,3s,4s)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl]-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-3,5,7-triol)

3D MOL for NP0256886 ((2r,3s)-6,8-bis[(2r,3s,4s)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl]-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-3,5,7-triol)

3D SDF for NP0256886 ((2r,3s)-6,8-bis[(2r,3s,4s)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl]-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-3,5,7-triol)

3D-SDF for NP0256886 ((2r,3s)-6,8-bis[(2r,3s,4s)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl]-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-3,5,7-triol)

PDB for NP0256886 ((2r,3s)-6,8-bis[(2r,3s,4s)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl]-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-3,5,7-triol)

3D PDB for NP0256886 ((2r,3s)-6,8-bis[(2r,3s,4s)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl]-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-3,5,7-triol)

SMILES for NP0256886 ((2r,3s)-6,8-bis[(2r,3s,4s)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl]-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-3,5,7-triol)

INCHI for NP0256886 ((2r,3s)-6,8-bis[(2r,3s,4s)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl]-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-3,5,7-triol)

Structure for NP0256886 ((2r,3s)-6,8-bis[(2r,3s,4s)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl]-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-3,5,7-triol)

3D Structure for NP0256886 ((2r,3s)-6,8-bis[(2r,3s,4s)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl]-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-3,5,7-triol)