NP-MRD: Showing NP-Card for multiflorin C (NP0032827)

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Record Information

Version

2.0

Created at

2021-06-19 23:32:20 UTC

Updated at

2021-06-30 00:02:15 UTC

NP-MRD ID

NP0032827

Secondary Accession Numbers

None

Natural Product Identification

Common Name

multiflorin C

Provided By

JEOL Database JEOL Logo

Description

Multiflorin C belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. multiflorin C is found in Thelypteris torresiana. multiflorin C was first documented in 2007 (Lin, A. -S., et al.). Based on a literature review a small amount of articles have been published on Multiflorin C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101323D          

 77 81  0  0  0  0            999 V2000
   -7.2417    1.1441    1.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3639    0.7046   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7693    0.2928   -1.0863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0557    0.7866    0.3497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0916    0.4924   -0.6798 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6138   -0.9682   -0.6478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9526   -1.1998    0.6055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3061   -2.4734    0.6687 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7255   -2.5968    1.9692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4047   -2.0255    2.0900 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0817   -2.3600    3.5088 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1582   -3.7858    3.6459 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4501   -1.7180    3.7705 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9072   -1.9423    5.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4183   -0.3051    3.5482 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186    0.0580    2.2197 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9770   -0.4146    1.2576 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8510    0.5839    0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1626    0.5742    1.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7728   -0.4931    1.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3812   -0.1791    3.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9588   -1.1829    3.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9319   -2.4999    3.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5003   -3.4480    4.3414 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3432   -2.8325    2.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7676   -1.8271    1.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0659    1.5564    0.8001 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6198    2.6026    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5632    3.5687   -0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1667    4.6505   -1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0523    5.6179   -1.4762 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490    4.7797   -1.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    3.8133   -1.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6339    3.9929   -1.6270 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978    2.7223   -0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3402    1.6841    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1693    1.7356   -0.3590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3692   -0.5079    1.8589 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4005    0.1254    2.6321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3217   -3.6177    0.4824 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6592   -4.8902    0.4031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1230   -3.4032   -0.8008 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1594   -4.3953   -0.8804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7343   -2.0002   -0.8386 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4025   -1.8460   -2.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2826    1.1602    0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1489    0.4438    1.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9661    2.1543    1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4741    0.7657   -1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2378    1.1498   -0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8752   -1.0704   -1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202   -2.5417   -0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2440   -2.5389    1.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6538   -2.0052    4.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7030   -4.1222    3.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2039   -2.1720    3.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0087   -3.0069    5.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -1.4572    5.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016   -1.4945    5.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9462    1.1532    2.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3984    0.8466    3.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4210   -0.9383    4.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3562   -4.3202    3.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3205   -3.8587    1.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3081   -2.0937    0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5904    3.4632    0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9279    5.4121   -1.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5529    5.6285   -2.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837    3.2453   -1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5776   -0.2858    0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2360   -0.2953    2.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9953   -3.6696    1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3645   -5.5274    0.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4876   -3.5711   -1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7202   -4.1160   -1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4852   -1.9353   -0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0443   -1.1065   -1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 13  1  0  0  0  0
 13 11  1  0  0  0  0
 16 17  1  0  0  0  0
 10  9  1  0  0  0  0
  8 40  1  0  0  0  0
  4  2  1  0  0  0  0
 30 32  2  0  0  0  0
 40 42  1  0  0  0  0
 32 33  1  0  0  0  0
 33 35  2  0  0  0  0
  2  3  2  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 28 35  1  0  0  0  0
 42 44  1  0  0  0  0
  2  1  1  0  0  0  0
 44  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 28 27  1  0  0  0  0
 35 36  1  0  0  0  0
 36 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 27  1  0  0  0  0
 44 45  1  0  0  0  0
 30 31  1  0  0  0  0
 42 43  1  0  0  0  0
 33 34  1  0  0  0  0
 40 41  1  0  0  0  0
 36 37  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
  5  4  1  0  0  0  0
 11 10  1  0  0  0  0
 10 38  1  0  0  0  0
 38 16  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 16 15  1  0  0  0  0
 23 24  1  0  0  0  0
 18 17  1  0  0  0  0
  6  5  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
 38 39  1  0  0  0  0
 13 14  1  0  0  0  0
  8 52  1  6  0  0  0
 44 76  1  1  0  0  0
 45 77  1  0  0  0  0
 42 74  1  6  0  0  0
 43 75  1  0  0  0  0
 40 72  1  1  0  0  0
 41 73  1  0  0  0  0
  5 49  1  0  0  0  0
  5 50  1  0  0  0  0
  6 51  1  6  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
 39 71  1  0  0  0  0
 12 55  1  0  0  0  0
 11 54  1  1  0  0  0
 16 60  1  1  0  0  0
 14 57  1  0  0  0  0
 14 58  1  0  0  0  0
 14 59  1  0  0  0  0
 13 56  1  6  0  0  0
 38 70  1  6  0  0  0
 10 53  1  6  0  0  0
 32 68  1  0  0  0  0
 29 66  1  0  0  0  0
 31 67  1  0  0  0  0
 34 69  1  0  0  0  0
 21 61  1  0  0  0  0
 22 62  1  0  0  0  0
 25 64  1  0  0  0  0
 26 65  1  0  0  0  0
 24 63  1  0  0  0  0
M  END

     RDKit          3D

 77 81  0  0  0  0  0  0  0  0999 V2000
   -7.2417    1.1441    1.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3639    0.7046   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7693    0.2928   -1.0863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0557    0.7866    0.3497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0916    0.4924   -0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6138   -0.9682   -0.6478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9526   -1.1998    0.6055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3061   -2.4734    0.6687 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7255   -2.5968    1.9692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4047   -2.0255    2.0900 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0817   -2.3600    3.5088 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1582   -3.7858    3.6459 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4501   -1.7180    3.7705 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9072   -1.9423    5.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4183   -0.3051    3.5482 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186    0.0580    2.2197 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9770   -0.4146    1.2576 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8510    0.5839    0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1626    0.5742    1.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7728   -0.4931    1.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3812   -0.1791    3.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9588   -1.1829    3.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9319   -2.4999    3.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5003   -3.4480    4.3414 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3432   -2.8325    2.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7676   -1.8271    1.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0659    1.5564    0.8001 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6198    2.6026    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5632    3.5687   -0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1667    4.6505   -1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0523    5.6179   -1.4762 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490    4.7797   -1.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    3.8133   -1.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6339    3.9929   -1.6270 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978    2.7223   -0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3402    1.6841    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1693    1.7356   -0.3590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3692   -0.5079    1.8589 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4005    0.1254    2.6321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3217   -3.6177    0.4824 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6592   -4.8902    0.4031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1230   -3.4032   -0.8008 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1594   -4.3953   -0.8804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7343   -2.0002   -0.8386 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4025   -1.8460   -2.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2826    1.1602    0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1489    0.4438    1.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9661    2.1543    1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4741    0.7657   -1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2378    1.1498   -0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2440   -2.5389    1.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7030   -4.1222    3.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2039   -2.1720    3.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0087   -3.0069    5.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -1.4572    5.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016   -1.4945    5.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9462    1.1532    2.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3984    0.8466    3.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4210   -0.9383    4.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3562   -4.3202    3.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3205   -3.8587    1.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3081   -2.0937    0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5904    3.4632    0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9279    5.4121   -1.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5529    5.6285   -2.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837    3.2453   -1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5776   -0.2858    0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2360   -0.2953    2.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9953   -3.6696    1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3645   -5.5274    0.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4876   -3.5711   -1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7202   -4.1160   -1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4852   -1.9353   -0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0443   -1.1065   -1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 13  1  0
 13 11  1  0
 16 17  1  0
 10  9  1  0
  8 40  1  0
  4  2  1  0
 30 32  2  0
 40 42  1  0
 32 33  1  0
 33 35  2  0
  2  3  2  0
 28 29  2  0
 29 30  1  0
 28 35  1  0
 42 44  1  0
  2  1  1  0
 44  6  1  0
  6  7  1  0
  7  8  1  0
 28 27  1  0
 35 36  1  0
 36 18  1  0
 18 19  2  0
 19 27  1  0
 44 45  1  0
 30 31  1  0
 42 43  1  0
 33 34  1  0
 40 41  1  0
 36 37  2  0
 19 20  1  0
 20 21  2  0
  5  4  1  0
 11 10  1  0
 10 38  1  0
 38 16  1  0
 20 26  1  0
 21 22  1  0
 22 23  2  0
 23 25  1  0
 25 26  2  0
 16 15  1  0
 23 24  1  0
 18 17  1  0
  6  5  1  0
  8  9  1  0
 11 12  1  0
 38 39  1  0
 13 14  1  0
  8 52  1  6
 44 76  1  1
 45 77  1  0
 42 74  1  6
 43 75  1  0
 40 72  1  1
 41 73  1  0
  5 49  1  0
  5 50  1  0
  6 51  1  6
  1 46  1  0
  1 47  1  0
  1 48  1  0
 39 71  1  0
 12 55  1  0
 11 54  1  1
 16 60  1  1
 14 57  1  0
 14 58  1  0
 14 59  1  0
 13 56  1  6
 38 70  1  6
 10 53  1  6
 32 68  1  0
 29 66  1  0
 31 67  1  0
 34 69  1  0
 21 61  1  0
 22 62  1  0
 25 64  1  0
 26 65  1  0
 24 63  1  0
M  END


  Mrv1652306202101323D          

 77 81  0  0  0  0            999 V2000
   -7.2417    1.1441    1.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3639    0.7046   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7693    0.2928   -1.0863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0557    0.7866    0.3497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0916    0.4924   -0.6798 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6138   -0.9682   -0.6478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9526   -1.1998    0.6055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3061   -2.4734    0.6687 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7255   -2.5968    1.9692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4047   -2.0255    2.0900 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0817   -2.3600    3.5088 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1582   -3.7858    3.6459 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4501   -1.7180    3.7705 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9072   -1.9423    5.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4183   -0.3051    3.5482 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186    0.0580    2.2197 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9770   -0.4146    1.2576 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8510    0.5839    0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1626    0.5742    1.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7728   -0.4931    1.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3812   -0.1791    3.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9588   -1.1829    3.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9319   -2.4999    3.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5003   -3.4480    4.3414 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3432   -2.8325    2.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7676   -1.8271    1.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0659    1.5564    0.8001 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6198    2.6026    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5632    3.5687   -0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1667    4.6505   -1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0523    5.6179   -1.4762 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490    4.7797   -1.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    3.8133   -1.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6339    3.9929   -1.6270 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978    2.7223   -0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3402    1.6841    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1693    1.7356   -0.3590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3692   -0.5079    1.8589 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4005    0.1254    2.6321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3217   -3.6177    0.4824 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6592   -4.8902    0.4031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1230   -3.4032   -0.8008 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1594   -4.3953   -0.8804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7343   -2.0002   -0.8386 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4025   -1.8460   -2.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2826    1.1602    0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1489    0.4438    1.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9661    2.1543    1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4741    0.7657   -1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2378    1.1498   -0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8752   -1.0704   -1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202   -2.5417   -0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2440   -2.5389    1.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6538   -2.0052    4.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7030   -4.1222    3.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2039   -2.1720    3.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0087   -3.0069    5.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -1.4572    5.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016   -1.4945    5.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9462    1.1532    2.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3984    0.8466    3.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4210   -0.9383    4.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3562   -4.3202    3.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3205   -3.8587    1.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3081   -2.0937    0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5904    3.4632    0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9279    5.4121   -1.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5529    5.6285   -2.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837    3.2453   -1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5776   -0.2858    0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2360   -0.2953    2.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9953   -3.6696    1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3645   -5.5274    0.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4876   -3.5711   -1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7202   -4.1160   -1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4852   -1.9353   -0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0443   -1.1065   -1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 13  1  0  0  0  0
 13 11  1  0  0  0  0
 16 17  1  0  0  0  0
 10  9  1  0  0  0  0
  8 40  1  0  0  0  0
  4  2  1  0  0  0  0
 30 32  2  0  0  0  0
 40 42  1  0  0  0  0
 32 33  1  0  0  0  0
 33 35  2  0  0  0  0
  2  3  2  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 28 35  1  0  0  0  0
 42 44  1  0  0  0  0
  2  1  1  0  0  0  0
 44  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 28 27  1  0  0  0  0
 35 36  1  0  0  0  0
 36 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 27  1  0  0  0  0
 44 45  1  0  0  0  0
 30 31  1  0  0  0  0
 42 43  1  0  0  0  0
 33 34  1  0  0  0  0
 40 41  1  0  0  0  0
 36 37  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
  5  4  1  0  0  0  0
 11 10  1  0  0  0  0
 10 38  1  0  0  0  0
 38 16  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 16 15  1  0  0  0  0
 23 24  1  0  0  0  0
 18 17  1  0  0  0  0
  6  5  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
 38 39  1  0  0  0  0
 13 14  1  0  0  0  0
  8 52  1  6  0  0  0
 44 76  1  1  0  0  0
 45 77  1  0  0  0  0
 42 74  1  6  0  0  0
 43 75  1  0  0  0  0
 40 72  1  1  0  0  0
 41 73  1  0  0  0  0
  5 49  1  0  0  0  0
  5 50  1  0  0  0  0
  6 51  1  6  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
 39 71  1  0  0  0  0
 12 55  1  0  0  0  0
 11 54  1  1  0  0  0
 16 60  1  1  0  0  0
 14 57  1  0  0  0  0
 14 58  1  0  0  0  0
 14 59  1  0  0  0  0
 13 56  1  6  0  0  0
 38 70  1  6  0  0  0
 10 53  1  6  0  0  0
 32 68  1  0  0  0  0
 29 66  1  0  0  0  0
 31 67  1  0  0  0  0
 34 69  1  0  0  0  0
 21 61  1  0  0  0  0
 22 62  1  0  0  0  0
 25 64  1  0  0  0  0
 26 65  1  0  0  0  0
 24 63  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032827

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]2([H])O[H])C(=O)C2=C(O[H])C([H])=C(O[H])C([H])=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C29H32O16/c1-10-19(34)26(44-28-23(38)22(37)20(35)17(43-28)9-40-11(2)30)24(39)29(41-10)45-27-21(36)18-15(33)7-14(32)8-16(18)42-25(27)12-3-5-13(31)6-4-12/h3-8,10,17,19-20,22-24,26,28-29,31-35,37-39H,9H2,1-2H3/t10-,17+,19-,20+,22-,23+,24+,26+,28-,29-/m0/s1

> <INCHI_KEY>
IBDXKOMJJVWLAI-VOHNLHDFSA-N

> <FORMULA>
C29H32O16

> <MOLECULAR_WEIGHT>
636.559

> <EXACT_MASS>
636.16903495

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
61.64344682353496

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4R,5S,6S)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
-0.12407024299999941

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.869688580964914

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.372348071263184

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6190684822289922

> <JCHEM_POLAR_SURFACE_AREA>
251.35999999999996

> <JCHEM_REFRACTIVITY>
147.31570000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4R,5S,6S)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 81  0  0  0  0  0  0  0  0999 V2000
   -7.2417    1.1441    1.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3639    0.7046   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7693    0.2928   -1.0863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0557    0.7866    0.3497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0916    0.4924   -0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6138   -0.9682   -0.6478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9526   -1.1998    0.6055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3061   -2.4734    0.6687 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7255   -2.5968    1.9692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4047   -2.0255    2.0900 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0817   -2.3600    3.5088 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1582   -3.7858    3.6459 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4501   -1.7180    3.7705 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9072   -1.9423    5.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4183   -0.3051    3.5482 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186    0.0580    2.2197 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9770   -0.4146    1.2576 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8510    0.5839    0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1626    0.5742    1.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7728   -0.4931    1.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3812   -0.1791    3.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9588   -1.1829    3.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9319   -2.4999    3.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5003   -3.4480    4.3414 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3432   -2.8325    2.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7676   -1.8271    1.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0659    1.5564    0.8001 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6198    2.6026    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5632    3.5687   -0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1667    4.6505   -1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0523    5.6179   -1.4762 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490    4.7797   -1.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    3.8133   -1.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6339    3.9929   -1.6270 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978    2.7223   -0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3402    1.6841    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1693    1.7356   -0.3590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3692   -0.5079    1.8589 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4005    0.1254    2.6321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3217   -3.6177    0.4824 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6592   -4.8902    0.4031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1230   -3.4032   -0.8008 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1594   -4.3953   -0.8804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7343   -2.0002   -0.8386 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4025   -1.8460   -2.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2826    1.1602    0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1489    0.4438    1.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9661    2.1543    1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4741    0.7657   -1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2378    1.1498   -0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8752   -1.0704   -1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202   -2.5417   -0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2440   -2.5389    1.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6538   -2.0052    4.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7030   -4.1222    3.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2039   -2.1720    3.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0087   -3.0069    5.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -1.4572    5.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016   -1.4945    5.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9462    1.1532    2.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3984    0.8466    3.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4210   -0.9383    4.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3562   -4.3202    3.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3205   -3.8587    1.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3081   -2.0937    0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5904    3.4632    0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9279    5.4121   -1.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5529    5.6285   -2.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837    3.2453   -1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5776   -0.2858    0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2360   -0.2953    2.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9953   -3.6696    1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3645   -5.5274    0.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4876   -3.5711   -1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7202   -4.1160   -1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4852   -1.9353   -0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0443   -1.1065   -1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 13  1  0
 13 11  1  0
 16 17  1  0
 10  9  1  0
  8 40  1  0
  4  2  1  0
 30 32  2  0
 40 42  1  0
 32 33  1  0
 33 35  2  0
  2  3  2  0
 28 29  2  0
 29 30  1  0
 28 35  1  0
 42 44  1  0
  2  1  1  0
 44  6  1  0
  6  7  1  0
  7  8  1  0
 28 27  1  0
 35 36  1  0
 36 18  1  0
 18 19  2  0
 19 27  1  0
 44 45  1  0
 30 31  1  0
 42 43  1  0
 33 34  1  0
 40 41  1  0
 36 37  2  0
 19 20  1  0
 20 21  2  0
  5  4  1  0
 11 10  1  0
 10 38  1  0
 38 16  1  0
 20 26  1  0
 21 22  1  0
 22 23  2  0
 23 25  1  0
 25 26  2  0
 16 15  1  0
 23 24  1  0
 18 17  1  0
  6  5  1  0
  8  9  1  0
 11 12  1  0
 38 39  1  0
 13 14  1  0
  8 52  1  6
 44 76  1  1
 45 77  1  0
 42 74  1  6
 43 75  1  0
 40 72  1  1
 41 73  1  0
  5 49  1  0
  5 50  1  0
  6 51  1  6
  1 46  1  0
  1 47  1  0
  1 48  1  0
 39 71  1  0
 12 55  1  0
 11 54  1  1
 16 60  1  1
 14 57  1  0
 14 58  1  0
 14 59  1  0
 13 56  1  6
 38 70  1  6
 10 53  1  6
 32 68  1  0
 29 66  1  0
 31 67  1  0
 34 69  1  0
 21 61  1  0
 22 62  1  0
 25 64  1  0
 26 65  1  0
 24 63  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -7.242   1.144   1.123  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.364   0.705  -0.007  0.00  0.00           C+0
HETATM    3  O   UNK     0      -6.769   0.293  -1.086  0.00  0.00           O+0
HETATM    4  O   UNK     0      -5.056   0.787   0.350  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.092   0.492  -0.680  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.614  -0.968  -0.648  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.953  -1.200   0.606  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.306  -2.473   0.669  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.726  -2.597   1.969  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.405  -2.026   2.090  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.082  -2.360   3.509  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.158  -3.786   3.646  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.450  -1.718   3.771  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.907  -1.942   5.208  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.418  -0.305   3.548  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.019   0.058   2.220  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.977  -0.415   1.258  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.851   0.584   0.869  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.163   0.574   1.172  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.773  -0.493   1.983  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.381  -0.179   3.206  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.959  -1.183   3.986  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.932  -2.500   3.544  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.500  -3.448   4.341  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.343  -2.833   2.329  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.768  -1.827   1.547  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.066   1.556   0.800  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.620   2.603   0.034  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.563   3.569  -0.322  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.167   4.651  -1.104  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.052   5.618  -1.476  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.849   4.780  -1.533  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.913   3.813  -1.175  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.634   3.993  -1.627  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.298   2.722  -0.388  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.340   1.684   0.011  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.169   1.736  -0.359  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.369  -0.508   1.859  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.401   0.125   2.632  0.00  0.00           O+0
HETATM   40  C   UNK     0      -3.322  -3.618   0.482  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.659  -4.890   0.403  0.00  0.00           O+0
HETATM   42  C   UNK     0      -4.123  -3.403  -0.801  0.00  0.00           C+0
HETATM   43  O   UNK     0      -5.159  -4.395  -0.880  0.00  0.00           O+0
HETATM   44  C   UNK     0      -4.734  -2.000  -0.839  0.00  0.00           C+0
HETATM   45  O   UNK     0      -5.402  -1.846  -2.093  0.00  0.00           O+0
HETATM   46  H   UNK     0      -8.283   1.160   0.788  0.00  0.00           H+0
HETATM   47  H   UNK     0      -7.149   0.444   1.957  0.00  0.00           H+0
HETATM   48  H   UNK     0      -6.966   2.154   1.437  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.474   0.766  -1.670  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.238   1.150  -0.479  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.875  -1.070  -1.455  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.520  -2.542  -0.095  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.244  -2.539   1.368  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.654  -2.005   4.242  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.703  -4.122   3.326  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.204  -2.172   3.117  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.009  -3.007   5.439  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.874  -1.457   5.381  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.202  -1.494   5.917  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.946   1.153   2.226  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.398   0.847   3.567  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.421  -0.938   4.938  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.356  -4.320   3.939  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.321  -3.859   1.976  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.308  -2.094   0.598  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.590   3.463   0.014  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.928   5.412  -1.109  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.553   5.628  -2.143  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.084   3.245  -1.304  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.578  -0.286   0.807  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.236  -0.295   2.340  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.995  -3.670   1.347  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.365  -5.527   0.171  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.488  -3.571  -1.680  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.720  -4.116  -1.633  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.485  -1.935  -0.042  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.044  -1.107  -1.987  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    4    3    1                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   49   50                                             
CONECT    6   44    7    5   51                                             
CONECT    7    6    8                                                       
CONECT    8   40    7    9   52                                             
CONECT    9   10    8                                                       
CONECT   10    9   11   38   53                                             
CONECT   11   13   10   12   54                                             
CONECT   12   11   55                                                       
CONECT   13   15   11   14   56                                             
CONECT   14   13   57   58   59                                             
CONECT   15   13   16                                                       
CONECT   16   17   38   15   60                                             
CONECT   17   16   18                                                       
CONECT   18   36   19   17                                                  
CONECT   19   18   27   20                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20   22   61                                                  
CONECT   22   21   23   62                                                  
CONECT   23   22   25   24                                                  
CONECT   24   23   63                                                       
CONECT   25   23   26   64                                                  
CONECT   26   20   25   65                                                  
CONECT   27   28   19                                                       
CONECT   28   29   35   27                                                  
CONECT   29   28   30   66                                                  
CONECT   30   32   29   31                                                  
CONECT   31   30   67                                                       
CONECT   32   30   33   68                                                  
CONECT   33   32   35   34                                                  
CONECT   34   33   69                                                       
CONECT   35   33   28   36                                                  
CONECT   36   35   18   37                                                  
CONECT   37   36                                                            
CONECT   38   10   16   39   70                                             
CONECT   39   38   71                                                       
CONECT   40    8   42   41   72                                             
CONECT   41   40   73                                                       
CONECT   42   40   44   43   74                                             
CONECT   43   42   75                                                       
CONECT   44   42    6   45   76                                             
CONECT   45   44   77                                                       
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    5                                                            
CONECT   50    5                                                            
CONECT   51    6                                                            
CONECT   52    8                                                            
CONECT   53   10                                                            
CONECT   54   11                                                            
CONECT   55   12                                                            
CONECT   56   13                                                            
CONECT   57   14                                                            
CONECT   58   14                                                            
CONECT   59   14                                                            
CONECT   60   16                                                            
CONECT   61   21                                                            
CONECT   62   22                                                            
CONECT   63   24                                                            
CONECT   64   25                                                            
CONECT   65   26                                                            
CONECT   66   29                                                            
CONECT   67   31                                                            
CONECT   68   32                                                            
CONECT   69   34                                                            
CONECT   70   38                                                            
CONECT   71   39                                                            
CONECT   72   40                                                            
CONECT   73   41                                                            
CONECT   74   42                                                            
CONECT   75   43                                                            
CONECT   76   44                                                            
CONECT   77   45                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  162    0
END

RDKit          3D

77 81  0  0  0  0  0  0  0  0999 V2000
   -7.2417    1.1441    1.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3639    0.7046   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7693    0.2928   -1.0863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0557    0.7866    0.3497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0916    0.4924   -0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6138   -0.9682   -0.6478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9526   -1.1998    0.6055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3061   -2.4734    0.6687 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7255   -2.5968    1.9692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4047   -2.0255    2.0900 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0817   -2.3600    3.5088 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1582   -3.7858    3.6459 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4501   -1.7180    3.7705 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9072   -1.9423    5.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4183   -0.3051    3.5482 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186    0.0580    2.2197 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9770   -0.4146    1.2576 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8510    0.5839    0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1626    0.5742    1.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7728   -0.4931    1.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3812   -0.1791    3.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9588   -1.1829    3.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9319   -2.4999    3.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5003   -3.4480    4.3414 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3432   -2.8325    2.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7676   -1.8271    1.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0659    1.5564    0.8001 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6198    2.6026    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5632    3.5687   -0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1667    4.6505   -1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0523    5.6179   -1.4762 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490    4.7797   -1.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    3.8133   -1.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6339    3.9929   -1.6270 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978    2.7223   -0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3402    1.6841    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1693    1.7356   -0.3590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3692   -0.5079    1.8589 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4005    0.1254    2.6321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3217   -3.6177    0.4824 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6592   -4.8902    0.4031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1230   -3.4032   -0.8008 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1594   -4.3953   -0.8804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7343   -2.0002   -0.8386 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4025   -1.8460   -2.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2826    1.1602    0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1489    0.4438    1.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9661    2.1543    1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4741    0.7657   -1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2378    1.1498   -0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8752   -1.0704   -1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202   -2.5417   -0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2440   -2.5389    1.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6538   -2.0052    4.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7030   -4.1222    3.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2039   -2.1720    3.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0087   -3.0069    5.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -1.4572    5.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016   -1.4945    5.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9462    1.1532    2.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3984    0.8466    3.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4210   -0.9383    4.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3562   -4.3202    3.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3205   -3.8587    1.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3081   -2.0937    0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5904    3.4632    0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9279    5.4121   -1.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5529    5.6285   -2.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837    3.2453   -1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5776   -0.2858    0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2360   -0.2953    2.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9953   -3.6696    1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3645   -5.5274    0.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4876   -3.5711   -1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7202   -4.1160   -1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4852   -1.9353   -0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0443   -1.1065   -1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 13  1  0
 13 11  1  0
 16 17  1  0
 10  9  1  0
  8 40  1  0
  4  2  1  0
 30 32  2  0
 40 42  1  0
 32 33  1  0
 33 35  2  0
  2  3  2  0
 28 29  2  0
 29 30  1  0
 28 35  1  0
 42 44  1  0
  2  1  1  0
 44  6  1  0
  6  7  1  0
  7  8  1  0
 28 27  1  0
 35 36  1  0
 36 18  1  0
 18 19  2  0
 19 27  1  0
 44 45  1  0
 30 31  1  0
 42 43  1  0
 33 34  1  0
 40 41  1  0
 36 37  2  0
 19 20  1  0
 20 21  2  0
  5  4  1  0
 11 10  1  0
 10 38  1  0
 38 16  1  0
 20 26  1  0
 21 22  1  0
 22 23  2  0
 23 25  1  0
 25 26  2  0
 16 15  1  0
 23 24  1  0
 18 17  1  0
  6  5  1  0
  8  9  1  0
 11 12  1  0
 38 39  1  0
 13 14  1  0
  8 52  1  6
 44 76  1  1
 45 77  1  0
 42 74  1  6
 43 75  1  0
 40 72  1  1
 41 73  1  0
  5 49  1  0
  5 50  1  0
  6 51  1  6
  1 46  1  0
  1 47  1  0
  1 48  1  0
 39 71  1  0
 12 55  1  0
 11 54  1  1
 16 60  1  1
 14 57  1  0
 14 58  1  0
 14 59  1  0
 13 56  1  6
 38 70  1  6
 10 53  1  6
 32 68  1  0
 29 66  1  0
 31 67  1  0
 34 69  1  0
 21 61  1  0
 22 62  1  0
 25 64  1  0
 26 65  1  0
 24 63  1  0
M  END

View in JSmol

Synonyms

Value	Source
[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4R,5S,6S)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetic acid	Generator

Chemical Formula

C₂₉H₃₂O₁₆

Average Mass

636.5590 Da

Monoisotopic Mass

636.16903 Da

IUPAC Name

[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4R,5S,6S)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

Traditional Name

[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4R,5S,6S)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]2([H])O[H])C(=O)C2=C(O[H])C([H])=C(O[H])C([H])=C2O1

InChI Identifier

InChI=1S/C29H32O16/c1-10-19(34)26(44-28-23(38)22(37)20(35)17(43-28)9-40-11(2)30)24(39)29(41-10)45-27-21(36)18-15(33)7-14(32)8-16(18)42-25(27)12-3-5-13(31)6-4-12/h3-8,10,17,19-20,22-24,26,28-29,31-35,37-39H,9H2,1-2H3/t10-,17+,19-,20+,22-,23+,24+,26+,28-,29-/m0/s1

InChI Key

IBDXKOMJJVWLAI-VOHNLHDFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Macrothelypteris torresiana	JEOL database	Lin, A. -S., et al, Chem. Pharm. Bull. 55, 635 (2007)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Glycosyl compound
Disaccharide
O-glycosyl compound
Chromone
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Monocarboxylic acid or derivatives
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Alcohol
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	0.71	ALOGPS
logP	-0.12	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	251.36 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	147.32 m³·mol⁻¹	ChemAxon
Polarizability	61.64 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14186900

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lin, A. -S., et al. (2007). Lin, A. -S., et al, Chem. Pharm. Bull. 55, 635 (2007) . Chem. Pharm. Bull..

Showing NP-Card for multiflorin C (NP0032827)

MOL for NP0032827 (multiflorin C)

3D MOL for NP0032827 (multiflorin C)

3D SDF for NP0032827 (multiflorin C)

3D-SDF for NP0032827 (multiflorin C)

PDB for NP0032827 (multiflorin C)

3D PDB for NP0032827 (multiflorin C)

SMILES for NP0032827 (multiflorin C)

INCHI for NP0032827 (multiflorin C)

Structure for NP0032827 (multiflorin C)

3D Structure for NP0032827 (multiflorin C)