NP-MRD: Showing NP-Card for (M)-cupressuflavone 4'-O-beta-D-glucopyranoside (NP0028601)

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Record Information

Version

2.0

Created at

2021-06-19 20:26:44 UTC

Updated at

2021-06-29 23:55:29 UTC

NP-MRD ID

NP0028601

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(M)-cupressuflavone 4'-O-beta-D-glucopyranoside

Provided By

JEOL Database JEOL Logo

Description

(M)-cupressuflavone 4'-O-beta-D-glucopyranoside is found in Juniperus communis and Juniperus communis var. depressa. (M)-cupressuflavone 4'-O-beta-D-glucopyranoside was first documented in 2005 (Inatomi, Y., et al.). Based on a literature review very few articles have been published on (aR)-2-[4-(beta-D-Glucopyranosyloxy)phenyl]-2'-(4-hydroxyphenyl)-5,5',7,7'-tetrahydroxy-8,8'-bi[4H-1-benzopyran]-4,4'-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122263D          

 79 85  0  0  0  0            999 V2000
    2.2654   -1.8780   -3.3047 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2309   -1.3297   -2.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0237    0.1136   -3.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1514    0.6431   -2.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4313    2.0907   -2.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401    3.0465   -2.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2419    4.4110   -2.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0297    4.8289   -2.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2774    6.1685   -2.9236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0122    3.9049   -3.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7120    2.5398   -3.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2136   -0.0991   -2.2686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0170   -1.4216   -1.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0613   -2.0800   -1.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3023   -1.3514   -0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5712   -1.7337   -1.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7704   -2.8117   -2.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7276   -1.0297   -1.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6418    0.0901   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8109    0.7405    0.0967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4011    0.5057    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2683    1.7127    1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2545    2.3469    1.4803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9081    2.1477    1.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8766    1.3761    1.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4748    1.7554    1.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4567    0.7839    1.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    1.1144    1.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402    2.4229    1.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167    2.8801    1.9404 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5542    1.9133    2.1654 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4843    1.3709    3.4874 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5220    0.4158    3.7418 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3030   -0.2079    5.1269 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.8983    1.0946    3.6522 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9566    0.1558    3.8716 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0580    1.7353    2.2733 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2977    2.4588    2.2370 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8863    2.6685    1.9746 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0332    3.1667    0.6346 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3193    3.3965    1.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0236    3.0681    1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0129    0.1582    0.4556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2482   -0.2132   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8574   -3.4350   -0.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7839   -4.1905   -0.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6861   -4.1074   -1.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246   -3.4327   -1.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4496   -4.1478   -2.2503 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1650   -2.0860   -2.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8472    0.6815   -3.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5340    2.7443   -2.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9986    5.1440   -2.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0106    4.2209   -3.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4921    1.8263   -3.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9247   -3.2206   -2.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6946   -1.3506   -1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6102    1.4989    0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8091    3.0847    1.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1431   -0.2470    1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4700    0.3247    2.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783    1.1182    1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4626   -0.3939    3.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4564    0.5322    5.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2712   -0.5626    5.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -1.0439    5.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9916    1.8696    4.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7729    0.6267    3.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1445    0.9619    1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2718    2.9715    1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9300    3.5426    2.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2371    3.7067    0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6460    4.4232    1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7014    3.8508    0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5110   -3.6361    0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5591   -5.1561   -1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0736   -3.5590   -2.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0  0  0  0
 31 40  1  0  0  0  0
  7  8  1  0  0  0  0
 40 38  1  0  0  0  0
  8 10  2  0  0  0  0
 48 46  2  0  0  0  0
 10 11  1  0  0  0  0
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 38 36  1  0  0  0  0
  8  9  1  0  0  0  0
 46 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 45  2  0  0  0  0
 14 13  2  0  0  0  0
 21 19  2  0  0  0  0
 36 33  1  0  0  0  0
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 51 49  2  0  0  0  0
 18 16  2  0  0  0  0
 16 15  1  0  0  0  0
 21 45  1  0  0  0  0
 49 48  1  0  0  0  0
 51 13  1  0  0  0  0
 33 32  1  0  0  0  0
 32 31  1  0  0  0  0
 36 37  1  0  0  0  0
 21 22  1  0  0  0  0
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 44 25  1  0  0  0  0
 25 24  2  0  0  0  0
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 38 39  1  0  0  0  0
 40 41  1  0  0  0  0
 51  2  1  0  0  0  0
 13 12  1  0  0  0  0
 12  4  1  0  0  0  0
  4  3  2  0  0  0  0
 26 43  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 42  1  0  0  0  0
 42 43  2  0  0  0  0
 25 26  1  0  0  0  0
 29 30  1  0  0  0  0
  3  2  1  0  0  0  0
 22 23  2  0  0  0  0
 16 17  1  0  0  0  0
  4  5  1  0  0  0  0
 19 20  1  0  0  0  0
  2  1  2  0  0  0  0
  5  6  1  0  0  0  0
 49 50  1  0  0  0  0
 34 35  1  0  0  0  0
 46 47  1  0  0  0  0
 33 34  1  0  0  0  0
 31 30  1  0  0  0  0
 31 64  1  6  0  0  0
 36 69  1  1  0  0  0
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 38 71  1  6  0  0  0
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 17 58  1  0  0  0  0
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 50 79  1  0  0  0  0
 47 77  1  0  0  0  0
M  END

     RDKit          3D

 79 85  0  0  0  0  0  0  0  0999 V2000
    2.2654   -1.8780   -3.3047 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2309   -1.3297   -2.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0237    0.1136   -3.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1514    0.6431   -2.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4313    2.0907   -2.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401    3.0465   -2.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2419    4.4110   -2.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0297    4.8289   -2.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2774    6.1685   -2.9236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0122    3.9049   -3.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7120    2.5398   -3.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2136   -0.0991   -2.2686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0170   -1.4216   -1.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0613   -2.0800   -1.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3023   -1.3514   -0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5712   -1.7337   -1.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7704   -2.8117   -2.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7276   -1.0297   -1.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6418    0.0901   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8109    0.7405    0.0967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4011    0.5057    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2683    1.7127    1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2545    2.3469    1.4803 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4843    1.3709    3.4874 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5220    0.4158    3.7418 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3030   -0.2079    5.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1709   -1.3127    5.3551 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8983    1.0946    3.6522 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9566    0.1558    3.8716 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0580    1.7353    2.2733 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2977    2.4588    2.2370 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8863    2.6685    1.9746 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.4496   -4.1478   -2.2503 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4783    1.1182    1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4626   -0.3939    3.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4564    0.5322    5.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2712   -0.5626    5.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -1.0439    5.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9916    1.8696    4.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7729    0.6267    3.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1445    0.9619    1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2718    2.9715    1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9300    3.5426    2.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2371    3.7067    0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6460    4.4232    1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7014    3.8508    0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5110   -3.6361    0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5591   -5.1561   -1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0736   -3.5590   -2.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0
 31 40  1  0
  7  8  1  0
 40 38  1  0
  8 10  2  0
 48 46  2  0
 10 11  1  0
 11  5  2  0
 38 36  1  0
  8  9  1  0
 46 14  1  0
 14 15  1  0
 15 45  2  0
 14 13  2  0
 21 19  2  0
 36 33  1  0
 19 18  1  0
 51 49  2  0
 18 16  2  0
 16 15  1  0
 21 45  1  0
 49 48  1  0
 51 13  1  0
 33 32  1  0
 32 31  1  0
 36 37  1  0
 21 22  1  0
 45 44  1  0
 44 25  1  0
 25 24  2  0
 24 22  1  0
 26 27  2  0
 38 39  1  0
 40 41  1  0
 51  2  1  0
 13 12  1  0
 12  4  1  0
  4  3  2  0
 26 43  1  0
 27 28  1  0
 28 29  2  0
 29 42  1  0
 42 43  2  0
 25 26  1  0
 29 30  1  0
  3  2  1  0
 22 23  2  0
 16 17  1  0
  4  5  1  0
 19 20  1  0
  2  1  2  0
  5  6  1  0
 49 50  1  0
 34 35  1  0
 46 47  1  0
 33 34  1  0
 31 30  1  0
 31 64  1  6
 36 69  1  1
 37 70  1  0
 38 71  1  6
 39 72  1  0
 40 73  1  1
 41 74  1  0
 34 66  1  0
 34 67  1  0
 33 65  1  6
 35 68  1  0
 48 78  1  0
  3 52  1  0
  6 53  1  0
  7 54  1  0
 10 56  1  0
 11 57  1  0
  9 55  1  0
 18 59  1  0
 24 61  1  0
 27 62  1  0
 28 63  1  0
 42 75  1  0
 43 76  1  0
 17 58  1  0
 20 60  1  0
 50 79  1  0
 47 77  1  0
M  END


  Mrv1652306192122263D          

 79 85  0  0  0  0            999 V2000
    2.2654   -1.8780   -3.3047 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2309   -1.3297   -2.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0237    0.1136   -3.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1514    0.6431   -2.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4313    2.0907   -2.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401    3.0465   -2.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2419    4.4110   -2.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0297    4.8289   -2.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2774    6.1685   -2.9236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0122    3.9049   -3.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7120    2.5398   -3.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2136   -0.0991   -2.2686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0170   -1.4216   -1.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0613   -2.0800   -1.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3023   -1.3514   -0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5712   -1.7337   -1.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7704   -2.8117   -2.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7276   -1.0297   -1.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6418    0.0901   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8109    0.7405    0.0967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4011    0.5057    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2683    1.7127    1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2545    2.3469    1.4803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9081    2.1477    1.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8766    1.3761    1.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4748    1.7554    1.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4567    0.7839    1.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    1.1144    1.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402    2.4229    1.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167    2.8801    1.9404 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5542    1.9133    2.1654 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4843    1.3709    3.4874 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5220    0.4158    3.7418 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3030   -0.2079    5.1269 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1709   -1.3127    5.3551 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8983    1.0946    3.6522 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9566    0.1558    3.8716 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0580    1.7353    2.2733 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2977    2.4588    2.2370 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8863    2.6685    1.9746 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0332    3.1667    0.6346 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3193    3.3965    1.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0236    3.0681    1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0129    0.1582    0.4556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2482   -0.2132   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8574   -3.4350   -0.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7839   -4.1905   -0.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6861   -4.1074   -1.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246   -3.4327   -1.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4496   -4.1478   -2.2503 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1650   -2.0860   -2.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8472    0.6815   -3.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5340    2.7443   -2.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9986    5.1440   -2.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1881    6.3153   -3.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0106    4.2209   -3.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4921    1.8263   -3.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9247   -3.2206   -2.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6946   -1.3506   -1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6102    1.4989    0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8091    3.0847    1.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1431   -0.2470    1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4700    0.3247    2.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783    1.1182    1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4626   -0.3939    3.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4564    0.5322    5.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2712   -0.5626    5.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -1.0439    5.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9916    1.8696    4.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7729    0.6267    3.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1445    0.9619    1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2718    2.9715    1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9300    3.5426    2.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2371    3.7067    0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6460    4.4232    1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7014    3.8508    0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5110   -3.6361    0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5591   -5.1561   -1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0736   -3.5590   -2.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0  0  0  0
 31 40  1  0  0  0  0
  7  8  1  0  0  0  0
 40 38  1  0  0  0  0
  8 10  2  0  0  0  0
 48 46  2  0  0  0  0
 10 11  1  0  0  0  0
 11  5  2  0  0  0  0
 38 36  1  0  0  0  0
  8  9  1  0  0  0  0
 46 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 45  2  0  0  0  0
 14 13  2  0  0  0  0
 21 19  2  0  0  0  0
 36 33  1  0  0  0  0
 19 18  1  0  0  0  0
 51 49  2  0  0  0  0
 18 16  2  0  0  0  0
 16 15  1  0  0  0  0
 21 45  1  0  0  0  0
 49 48  1  0  0  0  0
 51 13  1  0  0  0  0
 33 32  1  0  0  0  0
 32 31  1  0  0  0  0
 36 37  1  0  0  0  0
 21 22  1  0  0  0  0
 45 44  1  0  0  0  0
 44 25  1  0  0  0  0
 25 24  2  0  0  0  0
 24 22  1  0  0  0  0
 26 27  2  0  0  0  0
 38 39  1  0  0  0  0
 40 41  1  0  0  0  0
 51  2  1  0  0  0  0
 13 12  1  0  0  0  0
 12  4  1  0  0  0  0
  4  3  2  0  0  0  0
 26 43  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 42  1  0  0  0  0
 42 43  2  0  0  0  0
 25 26  1  0  0  0  0
 29 30  1  0  0  0  0
  3  2  1  0  0  0  0
 22 23  2  0  0  0  0
 16 17  1  0  0  0  0
  4  5  1  0  0  0  0
 19 20  1  0  0  0  0
  2  1  2  0  0  0  0
  5  6  1  0  0  0  0
 49 50  1  0  0  0  0
 34 35  1  0  0  0  0
 46 47  1  0  0  0  0
 33 34  1  0  0  0  0
 31 30  1  0  0  0  0
 31 64  1  6  0  0  0
 36 69  1  1  0  0  0
 37 70  1  0  0  0  0
 38 71  1  6  0  0  0
 39 72  1  0  0  0  0
 40 73  1  1  0  0  0
 41 74  1  0  0  0  0
 34 66  1  0  0  0  0
 34 67  1  0  0  0  0
 33 65  1  6  0  0  0
 35 68  1  0  0  0  0
 48 78  1  0  0  0  0
  3 52  1  0  0  0  0
  6 53  1  0  0  0  0
  7 54  1  0  0  0  0
 10 56  1  0  0  0  0
 11 57  1  0  0  0  0
  9 55  1  0  0  0  0
 18 59  1  0  0  0  0
 24 61  1  0  0  0  0
 27 62  1  0  0  0  0
 28 63  1  0  0  0  0
 42 75  1  0  0  0  0
 43 76  1  0  0  0  0
 17 58  1  0  0  0  0
 20 60  1  0  0  0  0
 50 79  1  0  0  0  0
 47 77  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028601

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C([H])C(=O)C2=C(O[H])C([H])=C(O[H])C(=C2O1)C1=C2OC(=C([H])C(=O)C2=C(O[H])C([H])=C1O[H])C1=C([H])C([H])=C(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H28O15/c37-13-26-31(45)32(46)33(47)36(51-26)48-17-7-3-15(4-8-17)25-12-23(44)28-19(40)10-21(42)30(35(28)50-25)29-20(41)9-18(39)27-22(43)11-24(49-34(27)29)14-1-5-16(38)6-2-14/h1-12,26,31-33,36-42,45-47H,13H2/t26-,31-,32+,33-,36-/m1/s1

> <INCHI_KEY>
MUFUVMYIRUNKIB-BDBLWKDOSA-N

> <FORMULA>
C36H28O15

> <MOLECULAR_WEIGHT>
700.605

> <EXACT_MASS>
700.142820202

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
67.51974469715562

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,5',7,7'-tetrahydroxy-2-(4-hydroxyphenyl)-2'-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H,4'H-[8,8'-bichromene]-4,4'-dione

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
2.8192897199999987

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.609561877995326

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.819207685294981

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953456291944

> <JCHEM_POLAR_SURFACE_AREA>
253.12999999999994

> <JCHEM_REFRACTIVITY>
177.0504

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,5',7,7'-tetrahydroxy-2-(4-hydroxyphenyl)-2'-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-[8,8'-bichromene]-4,4'-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 85  0  0  0  0  0  0  0  0999 V2000
    2.2654   -1.8780   -3.3047 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2309   -1.3297   -2.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0237    0.1136   -3.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1514    0.6431   -2.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4313    2.0907   -2.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401    3.0465   -2.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2419    4.4110   -2.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0297    4.8289   -2.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2774    6.1685   -2.9236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0122    3.9049   -3.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7120    2.5398   -3.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2136   -0.0991   -2.2686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0170   -1.4216   -1.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0613   -2.0800   -1.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3023   -1.3514   -0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5712   -1.7337   -1.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7704   -2.8117   -2.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7276   -1.0297   -1.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6418    0.0901   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8109    0.7405    0.0967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4011    0.5057    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2683    1.7127    1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2545    2.3469    1.4803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9081    2.1477    1.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8766    1.3761    1.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4748    1.7554    1.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4567    0.7839    1.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    1.1144    1.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4496   -4.1478   -2.2503 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1650   -2.0860   -2.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8472    0.6815   -3.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1431   -0.2470    1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4700    0.3247    2.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783    1.1182    1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4626   -0.3939    3.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4564    0.5322    5.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2712   -0.5626    5.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -1.0439    5.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9916    1.8696    4.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7729    0.6267    3.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1445    0.9619    1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2718    2.9715    1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9300    3.5426    2.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2371    3.7067    0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6460    4.4232    1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7014    3.8508    0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5110   -3.6361    0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5591   -5.1561   -1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0736   -3.5590   -2.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0
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 47 77  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  O   UNK     0       2.265  -1.878  -3.305  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.231  -1.330  -2.941  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.024   0.114  -3.117  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.151   0.643  -2.752  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.431   2.091  -2.840  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.540   3.046  -2.502  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.242   4.411  -2.540  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.030   4.829  -2.909  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.277   6.168  -2.924  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.012   3.905  -3.242  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.712   2.540  -3.204  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.214  -0.099  -2.269  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.017  -1.422  -1.935  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.061  -2.080  -1.241  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.302  -1.351  -0.871  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.571  -1.734  -1.349  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.770  -2.812  -2.169  0.00  0.00           O+0
HETATM   18  C   UNK     0      -5.728  -1.030  -1.005  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.642   0.090  -0.187  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.811   0.741   0.097  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.401   0.506   0.295  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.268   1.713   1.122  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.255   2.347   1.480  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.908   2.148   1.464  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.877   1.376   1.097  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.475   1.755   1.357  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.457   0.784   1.750  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.802   1.114   1.962  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.240   2.423   1.774  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.517   2.880   1.940  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.554   1.913   2.165  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.484   1.371   3.487  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.522   0.416   3.742  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.303  -0.208   5.127  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.171  -1.313   5.355  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.898   1.095   3.652  0.00  0.00           C+0
HETATM   37  O   UNK     0       7.957   0.156   3.872  0.00  0.00           O+0
HETATM   38  C   UNK     0       7.058   1.735   2.273  0.00  0.00           C+0
HETATM   39  O   UNK     0       8.298   2.459   2.237  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.886   2.668   1.975  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.033   3.167   0.635  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.319   3.397   1.383  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.024   3.068   1.170  0.00  0.00           C+0
HETATM   44  O   UNK     0      -2.013   0.158   0.456  0.00  0.00           O+0
HETATM   45  C   UNK     0      -3.248  -0.213  -0.030  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.857  -3.435  -0.916  0.00  0.00           C+0
HETATM   47  O   UNK     0      -2.784  -4.191  -0.249  0.00  0.00           O+0
HETATM   48  C   UNK     0      -0.686  -4.107  -1.271  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.325  -3.433  -1.945  0.00  0.00           C+0
HETATM   50  O   UNK     0       1.450  -4.148  -2.250  0.00  0.00           O+0
HETATM   51  C   UNK     0       0.165  -2.086  -2.270  0.00  0.00           C+0
HETATM   52  H   UNK     0       1.847   0.682  -3.529  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.534   2.744  -2.180  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.999   5.144  -2.275  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.188   6.315  -3.229  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.011   4.221  -3.528  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.492   1.826  -3.463  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.925  -3.221  -2.422  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.695  -1.351  -1.385  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.610   1.499   0.691  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.809   3.085   1.996  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.143  -0.247   1.907  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.470   0.325   2.289  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.478   1.118   1.410  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.463  -0.394   3.001  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.456   0.532   5.920  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.271  -0.563   5.222  0.00  0.00           H+0
HETATM   68  H   UNK     0       7.064  -1.044   5.048  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.992   1.870   4.424  0.00  0.00           H+0
HETATM   70  H   UNK     0       8.773   0.627   3.599  0.00  0.00           H+0
HETATM   71  H   UNK     0       7.144   0.962   1.500  0.00  0.00           H+0
HETATM   72  H   UNK     0       8.272   2.971   1.403  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.930   3.543   2.636  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.237   3.707   0.461  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.646   4.423   1.234  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.701   3.851   0.836  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.511  -3.636   0.084  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.559  -5.156  -1.013  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.074  -3.559  -2.732  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2   51    3    1                                                  
CONECT    3    4    2   52                                                  
CONECT    4   12    3    5                                                  
CONECT    5   11    4    6                                                  
CONECT    6    7    5   53                                                  
CONECT    7    6    8   54                                                  
CONECT    8    7   10    9                                                  
CONECT    9    8   55                                                       
CONECT   10    8   11   56                                                  
CONECT   11   10    5   57                                                  
CONECT   12   13    4                                                       
CONECT   13   14   51   12                                                  
CONECT   14   46   15   13                                                  
CONECT   15   14   45   16                                                  
CONECT   16   18   15   17                                                  
CONECT   17   16   58                                                       
CONECT   18   19   16   59                                                  
CONECT   19   21   18   20                                                  
CONECT   20   19   60                                                       
CONECT   21   19   45   22                                                  
CONECT   22   21   24   23                                                  
CONECT   23   22                                                            
CONECT   24   25   22   61                                                  
CONECT   25   44   24   26                                                  
CONECT   26   27   43   25                                                  
CONECT   27   26   28   62                                                  
CONECT   28   27   29   63                                                  
CONECT   29   28   42   30                                                  
CONECT   30   29   31                                                       
CONECT   31   40   32   30   64                                             
CONECT   32   33   31                                                       
CONECT   33   36   32   34   65                                             
CONECT   34   35   33   66   67                                             
CONECT   35   34   68                                                       
CONECT   36   38   33   37   69                                             
CONECT   37   36   70                                                       
CONECT   38   40   36   39   71                                             
CONECT   39   38   72                                                       
CONECT   40   31   38   41   73                                             
CONECT   41   40   74                                                       
CONECT   42   29   43   75                                                  
CONECT   43   26   42   76                                                  
CONECT   44   45   25                                                       
CONECT   45   15   21   44                                                  
CONECT   46   48   14   47                                                  
CONECT   47   46   77                                                       
CONECT   48   46   49   78                                                  
CONECT   49   51   48   50                                                  
CONECT   50   49   79                                                       
CONECT   51   49   13    2                                                  
CONECT   52    3                                                            
CONECT   53    6                                                            
CONECT   54    7                                                            
CONECT   55    9                                                            
CONECT   56   10                                                            
CONECT   57   11                                                            
CONECT   58   17                                                            
CONECT   59   18                                                            
CONECT   60   20                                                            
CONECT   61   24                                                            
CONECT   62   27                                                            
CONECT   63   28                                                            
CONECT   64   31                                                            
CONECT   65   33                                                            
CONECT   66   34                                                            
CONECT   67   34                                                            
CONECT   68   35                                                            
CONECT   69   36                                                            
CONECT   70   37                                                            
CONECT   71   38                                                            
CONECT   72   39                                                            
CONECT   73   40                                                            
CONECT   74   41                                                            
CONECT   75   42                                                            
CONECT   76   43                                                            
CONECT   77   47                                                            
CONECT   78   48                                                            
CONECT   79   50                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  170    0
END

RDKit          3D

79 85  0  0  0  0  0  0  0  0999 V2000
    2.2654   -1.8780   -3.3047 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2309   -1.3297   -2.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0237    0.1136   -3.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1514    0.6431   -2.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4313    2.0907   -2.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401    3.0465   -2.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2419    4.4110   -2.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0297    4.8289   -2.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2774    6.1685   -2.9236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0122    3.9049   -3.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7120    2.5398   -3.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2136   -0.0991   -2.2686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0170   -1.4216   -1.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0613   -2.0800   -1.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3023   -1.3514   -0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5712   -1.7337   -1.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7704   -2.8117   -2.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7276   -1.0297   -1.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6418    0.0901   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8109    0.7405    0.0967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4011    0.5057    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2683    1.7127    1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2545    2.3469    1.4803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9081    2.1477    1.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8766    1.3761    1.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4748    1.7554    1.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4567    0.7839    1.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    1.1144    1.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402    2.4229    1.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167    2.8801    1.9404 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5542    1.9133    2.1654 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4843    1.3709    3.4874 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5220    0.4158    3.7418 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3030   -0.2079    5.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1709   -1.3127    5.3551 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8983    1.0946    3.6522 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9566    0.1558    3.8716 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0580    1.7353    2.2733 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2977    2.4588    2.2370 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8863    2.6685    1.9746 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0332    3.1667    0.6346 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3193    3.3965    1.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0236    3.0681    1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0129    0.1582    0.4556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2482   -0.2132   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8574   -3.4350   -0.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7839   -4.1905   -0.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6861   -4.1074   -1.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246   -3.4327   -1.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4496   -4.1478   -2.2503 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1650   -2.0860   -2.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8472    0.6815   -3.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5340    2.7443   -2.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9986    5.1440   -2.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1881    6.3153   -3.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0106    4.2209   -3.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4921    1.8263   -3.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9247   -3.2206   -2.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6946   -1.3506   -1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6102    1.4989    0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8091    3.0847    1.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1431   -0.2470    1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4700    0.3247    2.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783    1.1182    1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4626   -0.3939    3.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4564    0.5322    5.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2712   -0.5626    5.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -1.0439    5.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9916    1.8696    4.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7729    0.6267    3.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1445    0.9619    1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2718    2.9715    1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9300    3.5426    2.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2371    3.7067    0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6460    4.4232    1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7014    3.8508    0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5110   -3.6361    0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5591   -5.1561   -1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0736   -3.5590   -2.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0
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M  END

View in JSmol

Synonyms

Value	Source
(AR)-2-[4-(b-D-glucopyranosyloxy)phenyl]-2'-(4-hydroxyphenyl)-5,5',7,7'-tetrahydroxy-8,8'-bi[4H-1-benzopyran]-4,4'-dione	Generator
(AR)-2-[4-(β-D-glucopyranosyloxy)phenyl]-2'-(4-hydroxyphenyl)-5,5',7,7'-tetrahydroxy-8,8'-bi[4H-1-benzopyran]-4,4'-dione	Generator

Chemical Formula

C₃₆H₂₈O₁₅

Average Mass

700.6050 Da

Monoisotopic Mass

700.14282 Da

IUPAC Name

5,5',7,7'-tetrahydroxy-2-(4-hydroxyphenyl)-2'-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H,4'H-[8,8'-bichromene]-4,4'-dione

Traditional Name

5,5',7,7'-tetrahydroxy-2-(4-hydroxyphenyl)-2'-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-[8,8'-bichromene]-4,4'-dione

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C([H])C(=O)C2=C(O[H])C([H])=C(O[H])C(=C2O1)C1=C2OC(=C([H])C(=O)C2=C(O[H])C([H])=C1O[H])C1=C([H])C([H])=C(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C36H28O15/c37-13-26-31(45)32(46)33(47)36(51-26)48-17-7-3-15(4-8-17)25-12-23(44)28-19(40)10-21(42)30(35(28)50-25)29-20(41)9-18(39)27-22(43)11-24(49-34(27)29)14-1-5-16(38)6-2-14/h1-12,26,31-33,36-42,45-47H,13H2/t26-,31-,32+,33-,36-/m1/s1

InChI Key

MUFUVMYIRUNKIB-BDBLWKDOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Juniperus communis	LOTUS Database	35616633
Juniperus communis var. depressa	JEOL database	Inatomi, Y., et al, Tetrahedron Letts. 46, 6533 (2005)

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 o-glycoside
Flavonoid-4p-o-glycoside
Hydroxyflavonoid
4'-hydroxyflavonoid
Flavone
7-hydroxyflavonoid
5-hydroxyflavonoid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Phenolic glycoside
Biphenol
Alkyl glycoside
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Chromone
Benzopyran
1-benzopyran
Phenoxy compound
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
Monosaccharide
Oxane
Pyran
Benzenoid
Fatty acyl
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Primary alcohol
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
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	3.02	ALOGPS
logP	2.82	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	5.82	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	253.13 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	177.05 m³·mol⁻¹	ChemAxon
Polarizability	67.52 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

101748596

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Inatomi, Y., et al. (2005). Inatomi, Y., et al, Tetrahedron Letts. 46, 6533 (2005). Tetrahedron Lett.

Showing NP-Card for (M)-cupressuflavone 4'-O-beta-D-glucopyranoside (NP0028601)

MOL for NP0028601 ((M)-cupressuflavone 4'-O-beta-D-glucopyranoside)

3D MOL for NP0028601 ((M)-cupressuflavone 4'-O-beta-D-glucopyranoside)

3D SDF for NP0028601 ((M)-cupressuflavone 4'-O-beta-D-glucopyranoside)

3D-SDF for NP0028601 ((M)-cupressuflavone 4'-O-beta-D-glucopyranoside)

PDB for NP0028601 ((M)-cupressuflavone 4'-O-beta-D-glucopyranoside)

3D PDB for NP0028601 ((M)-cupressuflavone 4'-O-beta-D-glucopyranoside)

SMILES for NP0028601 ((M)-cupressuflavone 4'-O-beta-D-glucopyranoside)

INCHI for NP0028601 ((M)-cupressuflavone 4'-O-beta-D-glucopyranoside)

Structure for NP0028601 ((M)-cupressuflavone 4'-O-beta-D-glucopyranoside)

3D Structure for NP0028601 ((M)-cupressuflavone 4'-O-beta-D-glucopyranoside)