NP-MRD: Showing NP-Card for 7-Hydroxy-5,6,6'-trimethoxy-3',4'-methylenedioxyisoflavone 7-O-(2''-p-coumaroylglucoside) (NP0062879)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 07:25:12 UTC

Updated at

2022-04-28 07:25:12 UTC

NP-MRD ID

NP0062879

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-Hydroxy-5,6,6'-trimethoxy-3',4'-methylenedioxyisoflavone 7-O-(2''-p-coumaroylglucoside)

Description

(2S,3S,4S,5S,6R)-2-{[5,6-dimethoxy-3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-4-oxo-4H-chromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. 7-Hydroxy-5,6,6'-trimethoxy-3',4'-methylenedioxyisoflavone 7-O-(2''-p-coumaroylglucoside) is found in Trichosanthes anguina . Based on a literature review very few articles have been published on (2S,3S,4S,5S,6R)-2-{[5,6-dimethoxy-3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-4-oxo-4H-chromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282209252D          

 49 54  0  0  1  0            999 V2000
    8.9947    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9232    2.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4383    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9232    0.9826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1381    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8526    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8526    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1381    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4236    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1381    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5671    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5671    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1381    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
  1 27  1  0  0  0  0
 28 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 32 34  1  1  0  0  0
 34 35  1  0  0  0  0
 31 36  1  6  0  0  0
 30 37  1  1  0  0  0
 29 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 43 48  1  0  0  0  0
 46 49  1  0  0  0  0
M  END

     RDKit          3D

 81 86  0  0  0  0  0  0  0  0999 V2000
   -7.9319   -2.3080    1.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0554   -1.4778    1.2288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6036   -0.3805    0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9548   -0.0937    0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5141    0.9954   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6642    1.8133   -0.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3109    1.5133   -0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7665    0.4379   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3443    0.1484   -0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8765   -1.1373   -0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5957   -1.4080   -0.5190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6793   -0.4870   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -0.7793   -0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3358    0.1658   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0233   -0.0935   -0.3039 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369   -1.3017   -0.5422 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4384   -1.7422    0.5170 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6396   -3.1078    0.3355 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2481   -3.7435    1.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4161   -5.0994    1.3028 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4613   -3.4294   -0.8927 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3411   -4.8093   -1.1110 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8280   -2.7381   -2.0897 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5962   -2.8084   -3.2258 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5479   -1.2869   -1.7583 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8047   -0.6965   -1.4353 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3817    0.3376   -2.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7811    0.8195   -3.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6759    0.9181   -1.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3909    0.4956   -0.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6766    1.0117   -0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3199    2.0465   -0.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5586    2.5097   -0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1733    1.9494    0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4089    2.3770    1.0642 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5352    0.8996    1.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3184    0.4662    0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7381    1.4850    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2070    2.4774    0.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7775    2.8620    1.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0607    1.8062    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4653    3.1102    0.3263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6904    3.6504    1.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0309    0.8289   -0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3759    1.1164   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7229    2.3086    0.1917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4710    2.8059   -1.2668 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8275    2.5353   -1.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8229    1.4706   -0.0899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6353   -2.8483    1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4007   -3.0448    2.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5604   -1.7000    2.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6121   -0.7316    1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6434    2.1652   -1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6440   -1.8963   -0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0464   -1.7951   -0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9051   -2.1079   -0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6491   -3.5732    0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2608   -3.3327    1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5557   -3.6525    2.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5092   -5.4778    1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5147   -3.1181   -0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1952   -5.2313   -1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8318   -3.2127   -2.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4923   -2.4065   -3.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662   -0.8302   -2.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0755    1.7328   -2.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9469   -0.3385   -0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8587    2.5020   -1.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0496    3.3215   -1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8938    3.1236    0.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0256    0.4596    2.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8295   -0.3477    1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5392    3.9362    1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832    2.2840    2.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8798    2.6850    1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8398    2.8341    2.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5442    4.3826    1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8098    4.2447    1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2589    2.1334   -1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3930    3.4069   -0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  8  2  0
  8  7  1  0
  7  6  2  0
  6 47  1  0
 47 48  1  0
 48 49  1  0
 49  5  1  0
  5  4  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 14 38  2  0
 38 39  1  0
 39 40  1  0
 38 41  1  0
 41 42  1  0
 42 43  1  0
 41 44  2  0
 44 45  1  0
 45 46  2  0
  4  3  1  0
 45  9  1  0
  5  6  1  0
 44 12  1  0
 25 16  1  0
 37 31  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  7 54  1  0
 48 80  1  0
 48 81  1  0
  4 53  1  0
 10 55  1  0
 13 56  1  0
 16 57  1  6
 18 58  1  6
 19 59  1  0
 19 60  1  0
 20 61  1  0
 21 62  1  1
 22 63  1  0
 23 64  1  6
 24 65  1  0
 25 66  1  6
 29 67  1  0
 30 68  1  0
 32 69  1  0
 33 70  1  0
 35 71  1  0
 36 72  1  0
 37 73  1  0
 40 74  1  0
 40 75  1  0
 40 76  1  0
 43 77  1  0
 43 78  1  0
 43 79  1  0
M  END


  Mrv1652304282209252D          

 49 54  0  0  1  0            999 V2000
    8.9947    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9232    2.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4383    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9232    0.9826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1381    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8526    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8526    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1381    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4236    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1381    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5671    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5671    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1381    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
  1 27  1  0  0  0  0
 28 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 32 34  1  1  0  0  0
 34 35  1  0  0  0  0
 31 36  1  6  0  0  0
 30 37  1  1  0  0  0
 29 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 43 48  1  0  0  0  0
 46 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0062879

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(C=C2OCOC2=C1)C1=COC2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3OC(=O)\C=C\C3=CC=C(O)C=C3)=C(OC)C(OC)=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H32O15/c1-41-20-11-22-21(45-15-46-22)10-18(20)19-14-44-23-12-24(31(42-2)32(43-3)27(23)28(19)38)47-34-33(30(40)29(39)25(13-35)48-34)49-26(37)9-6-16-4-7-17(36)8-5-16/h4-12,14,25,29-30,33-36,39-40H,13,15H2,1-3H3/b9-6+/t25-,29-,30+,33+,34-/m1/s1

> <INCHI_KEY>
MRZUIFKFQDDCQC-VSMUVYSQSA-N

> <FORMULA>
C34H32O15

> <MOLECULAR_WEIGHT>
680.615

> <EXACT_MASS>
680.17412033

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
67.97787199792134

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5S,6R)-2-{[5,6-dimethoxy-3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-4-oxo-4H-chromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
2.646480006666666

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.695089229493703

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.398348274609779

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981093002711879

> <JCHEM_POLAR_SURFACE_AREA>
198.13

> <JCHEM_REFRACTIVITY>
166.57059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5S,6R)-2-{[5,6-dimethoxy-3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-4-oxochromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      16.790   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.456   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.123   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.123   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.456   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.790   6.930   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      15.456   4.620   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      14.123   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.789   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.789   6.160   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.455   6.930   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      11.455   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.455   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.122   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.788   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.788   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.122   4.620   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.323   4.326   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.418   3.080   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.323   1.834   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      12.789   1.540   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      12.789   0.000   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      12.789   9.240   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      11.455   8.470   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      15.456  10.780   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      14.123  11.550   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      18.124   9.240   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      19.457   8.470   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.791   9.240   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      22.125   8.470   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      22.125   6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.791   6.160   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      19.457   6.930   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      20.791   4.620   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      19.457   3.850   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      23.458   6.160   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      23.458   9.240   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      20.791  10.780   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      19.457  11.550   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      18.124  10.780   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      19.457  13.090   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      18.124  13.860   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      18.124  15.400   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      16.790  16.170   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      16.790  17.710   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      18.124  18.480   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      19.457  17.710   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      19.457  16.170   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      18.124  20.020   0.000  0.00  0.00           O+0
CONECT    1    2    6   27                                                  
CONECT    2    1    3   25                                                  
CONECT    3    2    4   23                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9    4   11                                                  
CONECT   11   10                                                            
CONECT   12    9   13   17                                                  
CONECT   13   12   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   12                                                       
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   13   22                                                       
CONECT   22   21                                                            
CONECT   23    3   24                                                       
CONECT   24   23                                                            
CONECT   25    2   26                                                       
CONECT   26   25                                                            
CONECT   27    1   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30   38                                                  
CONECT   30   29   31   37                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   28                                                       
CONECT   34   32   35                                                       
CONECT   35   34                                                            
CONECT   36   31                                                            
CONECT   37   30                                                            
CONECT   38   29   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   49                                                  
CONECT   47   46   48                                                       
CONECT   48   47   43                                                       
CONECT   49   46                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  108    0
END

View in JSmol

Synonyms

Value	Source
(2S,3S,4S,5S,6R)-2-{[5,6-dimethoxy-3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-4-oxo-4H-chromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₄H₃₂O₁₅

Average Mass

680.6150 Da

Monoisotopic Mass

680.17412 Da

IUPAC Name

(2S,3S,4S,5S,6R)-2-{[5,6-dimethoxy-3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-4-oxo-4H-chromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

(2S,3S,4S,5S,6R)-2-{[5,6-dimethoxy-3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-4-oxochromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=C(C=C2OCOC2=C1)C1=COC2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3OC(=O)\C=C\C3=CC=C(O)C=C3)=C(OC)C(OC)=C2C1=O

InChI Identifier

InChI=1S/C34H32O15/c1-41-20-11-22-21(45-15-46-22)10-18(20)19-14-44-23-12-24(31(42-2)32(43-3)27(23)28(19)38)47-34-33(30(40)29(39)25(13-35)48-34)49-26(37)9-6-16-4-7-17(36)8-5-16/h4-12,14,25,29-30,33-36,39-40H,13,15H2,1-3H3/b9-6+/t25-,29-,30+,33+,34-/m1/s1

InChI Key

MRZUIFKFQDDCQC-VSMUVYSQSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Trichosanthes anguina	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavonoid O-glycosides

Direct Parent

Isoflavonoid O-glycosides

Alternative Parents

Substituents

Isoflavonoid-7-o-glycoside
Isoflavonoid o-glycoside
Isoflavone
Phenolic glycoside
Coumaric acid ester
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Hexose monosaccharide
Coumaric acid or derivatives
Cinnamic acid or derivatives
O-glycosyl compound
Glycosyl compound
Chromone
1-benzopyran
Benzopyran
Benzodioxole
Styrene
Anisole
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
Fatty acid ester
Alkyl aryl ether
Fatty acyl
Benzenoid
Pyran
Oxane
Monosaccharide
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.82	ALOGPS
logP	2.65	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	9.4	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	198.13 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	166.57 m³·mol⁻¹	ChemAxon
Polarizability	67.98 Å³	ChemAxon
Number of Rings	6	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

162987438

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 7-Hydroxy-5,6,6'-trimethoxy-3',4'-methylenedioxyisoflavone 7-O-(2''-p-coumaroylglucoside) (NP0062879)

MOL for NP0062879 (7-Hydroxy-5,6,6'-trimethoxy-3',4'-methylenedioxyisoflavone 7-O-(2''-p-coumaroylglucoside))

3D MOL for NP0062879 (7-Hydroxy-5,6,6'-trimethoxy-3',4'-methylenedioxyisoflavone 7-O-(2''-p-coumaroylglucoside))

3D SDF for NP0062879 (7-Hydroxy-5,6,6'-trimethoxy-3',4'-methylenedioxyisoflavone 7-O-(2''-p-coumaroylglucoside))

3D-SDF for NP0062879 (7-Hydroxy-5,6,6'-trimethoxy-3',4'-methylenedioxyisoflavone 7-O-(2''-p-coumaroylglucoside))

PDB for NP0062879 (7-Hydroxy-5,6,6'-trimethoxy-3',4'-methylenedioxyisoflavone 7-O-(2''-p-coumaroylglucoside))

3D PDB for NP0062879 (7-Hydroxy-5,6,6'-trimethoxy-3',4'-methylenedioxyisoflavone 7-O-(2''-p-coumaroylglucoside))

SMILES for NP0062879 (7-Hydroxy-5,6,6'-trimethoxy-3',4'-methylenedioxyisoflavone 7-O-(2''-p-coumaroylglucoside))

INCHI for NP0062879 (7-Hydroxy-5,6,6'-trimethoxy-3',4'-methylenedioxyisoflavone 7-O-(2''-p-coumaroylglucoside))

Structure for NP0062879 (7-Hydroxy-5,6,6'-trimethoxy-3',4'-methylenedioxyisoflavone 7-O-(2''-p-coumaroylglucoside))

3D Structure for NP0062879 (7-Hydroxy-5,6,6'-trimethoxy-3',4'-methylenedioxyisoflavone 7-O-(2''-p-coumaroylglucoside))