NP-MRD: Showing NP-Card for 2-[4-(acetyloxy)-3-methoxyphenyl]-7-methoxy-4-oxo-3-{[3,4,5-tris(acetyloxy)-6-({[3,5-bis(acetyloxy)-6-methyl-4-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-5-yl acetate (NP0305423)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-10 21:15:29 UTC

Updated at

2022-09-10 21:15:29 UTC

NP-MRD ID

NP0305423

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[4-(acetyloxy)-3-methoxyphenyl]-7-methoxy-4-oxo-3-{[3,4,5-tris(acetyloxy)-6-({[3,5-bis(acetyloxy)-6-methyl-4-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-5-yl acetate

Description

4-[5-(Acetyloxy)-7-methoxy-4-oxo-3-{[3,4,5-tris(acetyloxy)-6-({[3,5-bis(acetyloxy)-6-methyl-4-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-2-yl]-2-methoxyphenyl acetate 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. 4-[5-(Acetyloxy)-7-methoxy-4-oxo-3-{[3,4,5-tris(acetyloxy)-6-({[3,5-bis(acetyloxy)-6-methyl-4-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-2-yl]-2-methoxyphenyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161516482D          

 85 90  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
  3 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  2  0  0  0  0
 18 29  1  0  0  0  0
 13 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
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 40 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 51 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
 56 61  1  0  0  0  0
 47 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 63 65  1  0  0  0  0
 45 66  1  0  0  0  0
 36 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  2  0  0  0  0
 68 70  1  0  0  0  0
 33 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  2  0  0  0  0
 73 75  1  0  0  0  0
 71 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  2  0  0  0  0
 78 80  1  0  0  0  0
 76 81  1  0  0  0  0
 31 81  1  0  0  0  0
 81 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  2  0  0  0  0
 83 85  1  0  0  0  0
M  END

     RDKit          3D

149154  0  0  0  0  0  0  0  0999 V2000
   10.1650    1.9128    5.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2854    0.8200    6.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3003    0.5341    5.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4625   -0.5453    5.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4970   -0.8093    4.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6396   -1.9047    4.4460 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0492   -3.0806    3.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3080   -4.3576    3.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -3.0821    3.2075 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4298    0.0425    3.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4765   -0.1971    2.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7149   -1.1595    2.4162 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3547    0.6570    1.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.3426    0.3059 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4248    0.0152   -0.5219 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2130   -0.0163    0.1114 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0928   -0.3735   -0.6191 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0633   -0.3880    0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2732   -0.6132   -0.1888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6313    0.4332   -1.0337 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8565    0.0388   -2.3250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7859   -0.9720   -2.3802 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9325   -1.4825   -3.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1375   -0.4928   -1.9526 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6399    0.5534   -2.7582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8765    0.3776   -3.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5058    1.3938   -4.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4774   -0.7030   -3.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0190    0.0383   -0.5279 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2352    0.5392   -0.1498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7730   -0.1941    0.9442 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8064    0.6602    2.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7998    1.6295    1.9247 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7391    2.4480    3.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0975    0.8341    1.9847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2007    1.5830    2.3327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8936    1.3906    3.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0564    2.1605    3.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4192    0.4945    4.2588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2446    0.0304    0.7141 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4624   -0.6018    0.7895 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5781   -0.5798    0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7971   -1.3495    0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5799    0.2143   -0.9306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0628   -0.8417    0.5628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1806   -2.0491    1.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0780   -3.2421    0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1813   -4.5250    1.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8943   -3.2619   -0.6000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9373    1.0840   -0.5213 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2698    2.1024   -1.4263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4166    3.4323   -1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7554    4.5259   -1.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2348    3.6639    0.2070 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2518   -1.8025   -1.0376 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1594   -2.0574   -2.4154 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3783   -3.1416   -2.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2277   -3.4616   -4.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1813   -3.8230   -1.9762 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6386   -2.3127   -0.5441 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8357   -3.6542   -0.9210 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9601   -4.6675    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1724   -6.0821   -0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8773   -4.2766    1.2516 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7187   -1.4423   -1.0783 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9606   -1.8480   -0.5724 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1048   -2.0262   -1.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103   -2.4439   -0.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921   -1.8084   -2.5654 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2269    1.6813    1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2621    2.6137   -0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8732    3.8675    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0836    4.7538   -0.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6827    4.4309   -2.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9054    5.3451   -3.2977 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2156    5.3647   -3.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6803    6.2052   -4.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0206    4.5402   -3.2557 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0933    3.2284   -2.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6722    2.8651   -3.7065 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0461    1.6591   -4.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8767    2.3169   -1.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1478    1.8819    1.9685 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2585    1.1261    3.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2266    1.3700    3.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6363    2.8809    5.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6750    1.8661    4.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9550    1.8488    6.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5835   -1.1334    6.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9780   -4.7133    2.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401   -5.1923    4.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3984   -4.1823    4.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3729    0.6061   -1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667    0.3086   -1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0767    0.5344    1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1069   -1.2343    1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8577    1.2201   -0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4643   -1.7629   -1.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7932   -0.8950   -4.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1829   -2.5423   -3.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9960   -1.2275   -4.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8490   -1.3570   -1.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2247    1.2209   -5.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6264    1.2677   -4.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2685    2.4345   -3.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7350   -0.8236    0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9942   -0.9958    1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7066    2.2454    1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4388    3.2760    3.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6848    2.7300    3.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0112    1.7076    4.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9207    0.0921    2.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8864    1.5091    4.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4226    2.7829    3.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8256    2.8634    4.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1938    0.7427   -0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3955   -1.5308   -0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5134   -0.8160    1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5211   -2.3471    0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9049   -1.1443   -0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2703   -4.7482    1.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3124   -5.3502    0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0917   -4.4715    1.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7999    1.4349    0.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7946    4.4958   -2.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5578    5.4961   -1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0719    4.5334   -2.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5285   -2.4444   -0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817   -4.5649   -4.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0128   -2.9091   -4.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7466   -3.1740   -4.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -2.2599    0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3125   -6.4715   -0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0966   -6.1673   -0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3512   -6.6349    0.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7871   -1.3198   -2.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0628   -2.7851   -1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9507   -1.5829   -0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3272   -3.2340   -0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1651    4.0899    1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5504    5.7097   -0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0198    7.2132   -4.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9889    6.2360   -5.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6006    5.6881   -5.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6041    0.7529   -3.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0496    1.5541   -5.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.5676   -3.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4530    1.3582   -1.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9029    2.2169    3.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  5 10  2  0
 10 84  1  0
 84 83  1  0
 83 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  2  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 76 78  2  0
 74 79  1  0
 79 80  1  0
 80 81  1  0
 79 82  2  0
 70 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
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 24 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 35 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 40 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  2  0
 29 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  2  0
 17 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  2  0
 55 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 62 64  2  0
 60 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 67 69  2  0
 13 11  1  0
 11 12  2  0
 84 85  2  0
 85  3  1  0
 11 10  1  0
 82 71  1  0
 65 15  1  0
 50 20  1  0
 45 31  1  0
  1 86  1  0
  1 87  1  0
  1 88  1  0
  4 89  1  0
  8 90  1  0
  8 91  1  0
  8 92  1  0
 72140  1  0
 73141  1  0
 77142  1  0
 77143  1  0
 77144  1  0
 81145  1  0
 81146  1  0
 81147  1  0
 82148  1  0
 15 93  1  6
 17 94  1  6
 18 95  1  0
 18 96  1  0
 20 97  1  6
 22 98  1  1
 23 99  1  0
 23100  1  0
 23101  1  0
 24102  1  1
 27103  1  0
 27104  1  0
 27105  1  0
 29106  1  1
 31107  1  1
 33108  1  6
 34109  1  0
 34110  1  0
 34111  1  0
 35112  1  1
 38113  1  0
 38114  1  0
 38115  1  0
 40116  1  6
 43117  1  0
 43118  1  0
 43119  1  0
 45120  1  6
 48121  1  0
 48122  1  0
 48123  1  0
 50124  1  1
 53125  1  0
 53126  1  0
 53127  1  0
 55128  1  1
 58129  1  0
 58130  1  0
 58131  1  0
 60132  1  1
 63133  1  0
 63134  1  0
 63135  1  0
 65136  1  6
 68137  1  0
 68138  1  0
 68139  1  0
 85149  1  0
M  END


  Mrv1533004161516482D          

 85 90  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
  3 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  2  0  0  0  0
 18 29  1  0  0  0  0
 13 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
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 40 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 51 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
 56 61  1  0  0  0  0
 47 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 63 65  1  0  0  0  0
 45 66  1  0  0  0  0
 36 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  2  0  0  0  0
 68 70  1  0  0  0  0
 33 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  2  0  0  0  0
 73 75  1  0  0  0  0
 71 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  2  0  0  0  0
 78 80  1  0  0  0  0
 76 81  1  0  0  0  0
 31 81  1  0  0  0  0
 81 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  2  0  0  0  0
 83 85  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0305423

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(OC(C)=O)=C2C(OC(C3=CC=C(OC(C)=O)C(OC)=C3)=C(OC3OC(COC4OC(C)C(OC(C)=O)C(OC5OC(C)C(OC(C)=O)C(OC(C)=O)C5OC(C)=O)C4OC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)C2=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C55H64O30/c1-21-43(75-26(6)59)48(85-54-51(80-31(11)64)47(77-28(8)61)42(22(2)71-54)74-25(5)58)50(79-30(10)63)53(70-21)69-20-39-45(76-27(7)60)49(78-29(9)62)52(81-32(12)65)55(83-39)84-46-41(66)40-37(73-24(4)57)18-34(67-13)19-38(40)82-44(46)33-15-16-35(72-23(3)56)36(17-33)68-14/h15-19,21-22,39,42-43,45,47-55H,20H2,1-14H3

> <INCHI_KEY>
BWUTZIXLFGHBPJ-UHFFFAOYSA-N

> <FORMULA>
C55H64O30

> <MOLECULAR_WEIGHT>
1205.087

> <EXACT_MASS>
1204.348240661

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
149

> <JCHEM_AVERAGE_POLARIZABILITY>
117.29272657046381

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[4-(acetyloxy)-3-methoxyphenyl]-7-methoxy-4-oxo-3-{[3,4,5-tris(acetyloxy)-6-({[3,5-bis(acetyloxy)-6-methyl-4-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-5-yl acetate

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
1.3997573326666646

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6175602923430197

> <JCHEM_POLAR_SURFACE_AREA>
363.14

> <JCHEM_REFRACTIVITY>
271.49430000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[4-(acetyloxy)-3-methoxyphenyl]-7-methoxy-4-oxo-3-{[3,4,5-tris(acetyloxy)-6-({[3,5-bis(acetyloxy)-6-methyl-4-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-5-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.000   9.240   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -0.000  10.780   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -2.667  13.860   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -4.001  11.550   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -0.000  13.860   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -0.000  15.400   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -1.334  16.170   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -2.667  15.400   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -1.334  17.710   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       2.667  13.860   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       2.667  15.400   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       1.334  16.170   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       4.001  16.170   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       6.668  11.550   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0      13.337   4.620   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   17                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    5   11   16                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   30                                                  
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   10   17                                                  
CONECT   17   16    3                                                       
CONECT   18   14   19   29                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   21   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   18                                                       
CONECT   30   13   31                                                       
CONECT   31   30   32   81                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   71                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   66                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   40   46   66                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   61                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   56                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   51   57   61                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61   56   47   62                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63                                                            
CONECT   66   45   36   67                                                  
CONECT   67   66   68                                                       
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68                                                            
CONECT   71   33   72   76                                                  
CONECT   72   71   73                                                       
CONECT   73   72   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73                                                            
CONECT   76   71   77   81                                                  
CONECT   77   76   78                                                       
CONECT   78   77   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78                                                            
CONECT   81   76   31   82                                                  
CONECT   82   81   83                                                       
CONECT   83   82   84   85                                                  
CONECT   84   83                                                            
CONECT   85   83                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  180    0
END

View in JSmol

Synonyms

Value	Source
4-[5-(Acetyloxy)-7-methoxy-4-oxo-3-{[3,4,5-tris(acetyloxy)-6-({[3,5-bis(acetyloxy)-6-methyl-4-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-2-yl]-2-methoxyphenyl acetic acid	Generator

Chemical Formula

C₅₅H₆₄O₃₀

Average Mass

1205.0870 Da

Monoisotopic Mass

1204.34824 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(OC(C)=O)=C2C(OC(C3=CC=C(OC(C)=O)C(OC)=C3)=C(OC3OC(COC4OC(C)C(OC(C)=O)C(OC5OC(C)C(OC(C)=O)C(OC(C)=O)C5OC(C)=O)C4OC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)C2=O)=C1

InChI Identifier

InChI=1S/C55H64O30/c1-21-43(75-26(6)59)48(85-54-51(80-31(11)64)47(77-28(8)61)42(22(2)71-54)74-25(5)58)50(79-30(10)63)53(70-21)69-20-39-45(76-27(7)60)49(78-29(9)62)52(81-32(12)65)55(83-39)84-46-41(66)40-37(73-24(4)57)18-34(67-13)19-38(40)82-44(46)33-15-16-35(72-23(3)56)36(17-33)68-14/h15-19,21-22,39,42-43,45,47-55H,20H2,1-14H3

InChI Key

BWUTZIXLFGHBPJ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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

Oligosaccharide
Flavonoid-3-o-glycoside
3p-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
Flavone
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
Phenol ester
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Pyranone
Oxane
Monocyclic benzene moiety
Benzenoid
Pyran
Heteroaromatic compound
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Ether
Acetal
Carboxylic acid derivative
Organic oxygen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
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	3.11	ALOGPS
logP	1.4	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	363.14 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	271.49 m³·mol⁻¹	ChemAxon
Polarizability	117.29 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

73822553

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[4-(acetyloxy)-3-methoxyphenyl]-7-methoxy-4-oxo-3-{[3,4,5-tris(acetyloxy)-6-({[3,5-bis(acetyloxy)-6-methyl-4-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-5-yl acetate (NP0305423)

MOL for NP0305423 (2-[4-(acetyloxy)-3-methoxyphenyl]-7-methoxy-4-oxo-3-{[3,4,5-tris(acetyloxy)-6-({[3,5-bis(acetyloxy)-6-methyl-4-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-5-yl acetate)

3D MOL for NP0305423 (2-[4-(acetyloxy)-3-methoxyphenyl]-7-methoxy-4-oxo-3-{[3,4,5-tris(acetyloxy)-6-({[3,5-bis(acetyloxy)-6-methyl-4-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-5-yl acetate)

3D SDF for NP0305423 (2-[4-(acetyloxy)-3-methoxyphenyl]-7-methoxy-4-oxo-3-{[3,4,5-tris(acetyloxy)-6-({[3,5-bis(acetyloxy)-6-methyl-4-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-5-yl acetate)

3D-SDF for NP0305423 (2-[4-(acetyloxy)-3-methoxyphenyl]-7-methoxy-4-oxo-3-{[3,4,5-tris(acetyloxy)-6-({[3,5-bis(acetyloxy)-6-methyl-4-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-5-yl acetate)

PDB for NP0305423 (2-[4-(acetyloxy)-3-methoxyphenyl]-7-methoxy-4-oxo-3-{[3,4,5-tris(acetyloxy)-6-({[3,5-bis(acetyloxy)-6-methyl-4-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-5-yl acetate)

3D PDB for NP0305423 (2-[4-(acetyloxy)-3-methoxyphenyl]-7-methoxy-4-oxo-3-{[3,4,5-tris(acetyloxy)-6-({[3,5-bis(acetyloxy)-6-methyl-4-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-5-yl acetate)

SMILES for NP0305423 (2-[4-(acetyloxy)-3-methoxyphenyl]-7-methoxy-4-oxo-3-{[3,4,5-tris(acetyloxy)-6-({[3,5-bis(acetyloxy)-6-methyl-4-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-5-yl acetate)

INCHI for NP0305423 (2-[4-(acetyloxy)-3-methoxyphenyl]-7-methoxy-4-oxo-3-{[3,4,5-tris(acetyloxy)-6-({[3,5-bis(acetyloxy)-6-methyl-4-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-5-yl acetate)

Structure for NP0305423 (2-[4-(acetyloxy)-3-methoxyphenyl]-7-methoxy-4-oxo-3-{[3,4,5-tris(acetyloxy)-6-({[3,5-bis(acetyloxy)-6-methyl-4-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-5-yl acetate)

3D Structure for NP0305423 (2-[4-(acetyloxy)-3-methoxyphenyl]-7-methoxy-4-oxo-3-{[3,4,5-tris(acetyloxy)-6-({[3,5-bis(acetyloxy)-6-methyl-4-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-5-yl acetate)