NP-MRD: Showing NP-Card for Isorhamnetin 3-rhamnosyl-(1->2)-gentiobiosyl-(1->6)-glucoside (NP0060228)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 05:19:14 UTC

Updated at

2022-04-28 05:19:14 UTC

NP-MRD ID

NP0060228

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isorhamnetin 3-rhamnosyl-(1->2)-gentiobiosyl-(1->6)-glucoside

Description

3-{[(2S,3S,4S,5R,6R)-6-({[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-({[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3-{[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one 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. Isorhamnetin 3-rhamnosyl-(1->2)-gentiobiosyl-(1->6)-glucoside is found in Allium neapolitanum . Based on a literature review very few articles have been published on 3-{[(2S,3S,4S,5R,6R)-6-({[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-({[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3-{[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282207192D          

 66 72  0  0  1  0            999 V2000
   -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
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   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   -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
    0.0000   -0.0000    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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  1  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  2  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
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   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
    1.4289    5.7750    0.0000 O   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
    0.0000    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
   -1.4289    7.4250    0.0000 O   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
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.8579   -1.6500    0.0000 O   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
  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
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 10 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  1  0  0  0
 24 25  1  0  0  0  0
 26 25  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 30 32  1  1  0  0  0
 32 33  1  0  0  0  0
 34 33  1  6  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
 34 39  1  0  0  0  0
 38 40  1  6  0  0  0
 40 41  1  0  0  0  0
 37 42  1  6  0  0  0
 36 43  1  6  0  0  0
 35 44  1  6  0  0  0
 29 45  1  1  0  0  0
 28 46  1  1  0  0  0
 27 47  1  1  0  0  0
 48 47  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 48 53  1  0  0  0  0
 52 54  1  6  0  0  0
 51 55  1  1  0  0  0
 50 56  1  1  0  0  0
 49 57  1  1  0  0  0
 21 58  1  1  0  0  0
 20 59  1  1  0  0  0
 19 60  1  1  0  0  0
 13 61  2  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 63 64  1  0  0  0  0
 12 64  2  0  0  0  0
 63 65  1  0  0  0  0
 61 66  1  0  0  0  0
M  END

     RDKit          3D

118124  0  0  0  0  0  0  0  0999 V2000
    7.8458    4.5984    0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0759    4.7989   -0.6095 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2998    3.7160   -1.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2509    2.5150   -0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4303    1.4754   -0.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4286    0.1639   -0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5883   -0.5068   -0.3276 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8407   -1.6696    0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0753   -2.2877   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3332   -3.5179    0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5804   -4.1253    0.3294 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3120   -4.1848    1.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0784   -3.6091    1.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1161   -4.2991    2.0552 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8385   -2.3535    0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -1.7020    0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6843   -2.2547    1.5763 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4017   -0.4229    0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    0.1811    0.5956 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9321    0.8051    1.8989 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0627   -0.0491    2.5380 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205    0.0586    2.2063 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4464   -0.6627    0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8819   -0.4506    0.4543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0788   -1.0179   -0.7824 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1737   -0.1469   -1.8444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2900    0.6892   -1.8894 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0180    2.0350   -1.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8599    3.0233   -1.3489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1126    3.1581   -0.9125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9552    3.7418   -1.8844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2654    3.6239   -1.5218 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1603    4.2878   -2.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4544    4.1096   -2.1199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6039    4.3545   -0.2316 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8434    5.7198   -0.4870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5097    4.2430    0.7968 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6205    5.3593    1.6285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1397    4.2412    0.2218 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8877    5.4444   -0.3876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4598   -0.0185   -1.2046 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3690    0.0972    0.1657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3160   -1.5152   -1.5105 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4516   -2.2091   -1.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1092   -2.0856   -0.8688 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4789   -2.5880    0.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2095   -3.9666    0.4360 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4939   -4.6121    0.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3370   -5.9573    0.5747 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2283   -6.7400   -0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9052   -6.4118    0.3444 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9279   -7.8025    0.5077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9730   -5.8315    1.3718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8889   -6.5446    2.5412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5672   -4.4428    1.6959 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5311   -4.6681    2.6952 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2387    1.4863    2.2614 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1011    1.6919    2.3076 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9970    2.2159    1.1805 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9381    1.5925   -0.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4616    2.1902    1.6823 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1470    2.9238    0.7410 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7115    1.7328   -1.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7413    2.9436   -2.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5340    3.9202   -2.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6352    5.1608   -2.8071 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8092    4.1181    0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2775    4.0522    1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    5.5775    1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8312    2.3419    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8532   -1.7512   -0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8481   -4.7052   -0.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5778   -5.1621    1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2097   -3.9337    2.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8926    0.7417    2.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1575   -0.4945    3.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4853   -1.7900    1.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330   -0.5480    0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0720   -1.5453   -0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644    0.8100   -2.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0109    2.4228   -1.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7118    1.8959   -0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6423    2.3225   -0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5713    2.5741   -1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9689    5.3910   -2.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1060    3.7991   -3.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1286    4.2153   -2.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5468    3.9281    0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8975    6.1452    0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7395    3.3607    1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3769    5.2258    2.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4216    3.9715    1.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5535    5.5195   -1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4322    0.2962   -1.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1447   -0.2322    0.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2033   -1.5179   -2.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2998   -1.6765   -1.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6815   -2.9388   -1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7265   -4.2531   -0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6022   -6.3015    1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2948   -6.5454   -0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0886   -6.4303   -1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0916   -7.8453   -0.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6175   -6.2176   -0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3294   -8.1083    1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0253   -5.6606    0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8519   -6.7304    2.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7887   -3.7478    2.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3229   -4.0962    2.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6701    1.9108    3.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6776    0.8993    2.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6758    3.2771    1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3218    2.1508   -0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860    2.7052    2.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5438    3.4934    0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0657    0.9522   -2.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1554    3.0494   -3.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1324    5.4399   -3.6257 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 63  2  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
  5  6  1  0
  6 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 27 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 22 57  1  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 59 61  1  0
 61 62  1  0
 18 16  1  0
 16 17  2  0
 16 15  1  0
 15 13  2  0
 13 14  1  0
 13 12  1  0
 12 10  2  0
 10 11  1  0
 10  9  1  0
  9  8  2  0
  8  7  1  0
 65  3  1  0
  7  6  1  0
 61 20  1  0
  8 15  1  0
 45 25  1  0
 55 47  1  0
 39 30  1  0
  1 67  1  0
  1 68  1  0
  1 69  1  0
  4 70  1  0
 63116  1  0
 64117  1  0
 66118  1  0
 20 75  1  1
 22 76  1  1
 23 77  1  0
 23 78  1  0
 25 79  1  6
 27 80  1  6
 28 81  1  0
 28 82  1  0
 30 83  1  1
 32 84  1  1
 33 85  1  0
 33 86  1  0
 34 87  1  0
 35 88  1  1
 36 89  1  0
 37 90  1  1
 38 91  1  0
 39 92  1  1
 40 93  1  0
 41 94  1  6
 42 95  1  0
 43 96  1  6
 44 97  1  0
 45 98  1  6
 47 99  1  6
 49100  1  1
 50101  1  0
 50102  1  0
 50103  1  0
 51104  1  6
 52105  1  0
 53106  1  6
 54107  1  0
 55108  1  1
 56109  1  0
 57110  1  1
 58111  1  0
 59112  1  6
 60113  1  0
 61114  1  1
 62115  1  0
 14 74  1  0
 12 73  1  0
 11 72  1  0
  9 71  1  0
M  END


  Mrv1652304282207192D          

 66 72  0  0  1  0            999 V2000
   -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
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   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   -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
    0.0000   -0.0000    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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  1  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  2  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
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   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
    1.4289    5.7750    0.0000 O   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
    0.0000    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
   -1.4289    7.4250    0.0000 O   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
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.8579   -1.6500    0.0000 O   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
  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
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 10 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  1  0  0  0
 24 25  1  0  0  0  0
 26 25  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 30 32  1  1  0  0  0
 32 33  1  0  0  0  0
 34 33  1  6  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
 34 39  1  0  0  0  0
 38 40  1  6  0  0  0
 40 41  1  0  0  0  0
 37 42  1  6  0  0  0
 36 43  1  6  0  0  0
 35 44  1  6  0  0  0
 29 45  1  1  0  0  0
 28 46  1  1  0  0  0
 27 47  1  1  0  0  0
 48 47  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 48 53  1  0  0  0  0
 52 54  1  6  0  0  0
 51 55  1  1  0  0  0
 50 56  1  1  0  0  0
 49 57  1  1  0  0  0
 21 58  1  1  0  0  0
 20 59  1  1  0  0  0
 19 60  1  1  0  0  0
 13 61  2  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 63 64  1  0  0  0  0
 12 64  2  0  0  0  0
 63 65  1  0  0  0  0
 61 66  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0060228

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1O)C1=C(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H](O)[C@@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C40H52O26/c1-11-22(45)27(50)32(55)38(60-11)66-36-30(53)25(48)20(9-58-37-31(54)28(51)23(46)18(8-41)62-37)64-40(36)59-10-19-24(47)29(52)33(56)39(63-19)65-35-26(49)21-15(44)6-13(42)7-17(21)61-34(35)12-3-4-14(43)16(5-12)57-2/h3-7,11,18-20,22-25,27-33,36-48,50-56H,8-10H2,1-2H3/t11-,18+,19+,20+,22-,23-,24-,25-,27-,28-,29-,30-,31-,32-,33-,36-,37+,38-,39-,40+/m0/s1

> <INCHI_KEY>
RLTSFAYAZSBQAN-CASRKARSSA-N

> <FORMULA>
C40H52O26

> <MOLECULAR_WEIGHT>
948.83

> <EXACT_MASS>
948.274681794

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
89.79051757509117

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2S,3S,4S,5R,6R)-6-({[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-({[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3-{[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.72

> <JCHEM_LOGP>
-4.264538210333332

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.934054944148419

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.374288196483235

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789566937040687

> <JCHEM_POLAR_SURFACE_AREA>
412.82000000000005

> <JCHEM_REFRACTIVITY>
209.45400000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.95e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3S,4S,5R,6R)-6-({[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-({[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3-{[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

> <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      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      13.337   6.160   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       0.000   9.240   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.000  13.860   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       1.334  11.550   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       0.000  15.400   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -2.667  13.860   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -2.667  10.780   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5                                                            
CONECT    8    4    9                                                       
CONECT    9    8                                                            
CONECT   10    2   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   64                                                  
CONECT   13   12   14   61                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   10   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20   60                                                  
CONECT   20   19   21   59                                                  
CONECT   21   20   22   58                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   18                                                       
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28   47                                                  
CONECT   28   27   29   46                                                  
CONECT   29   28   30   45                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   26                                                       
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36   44                                                  
CONECT   36   35   37   43                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38   34                                                       
CONECT   40   38   41                                                       
CONECT   41   40                                                            
CONECT   42   37                                                            
CONECT   43   36                                                            
CONECT   44   35                                                            
CONECT   45   29                                                            
CONECT   46   28                                                            
CONECT   47   27   48                                                       
CONECT   48   47   49   53                                                  
CONECT   49   48   50   57                                                  
CONECT   50   49   51   56                                                  
CONECT   51   50   52   55                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52   48                                                       
CONECT   54   52                                                            
CONECT   55   51                                                            
CONECT   56   50                                                            
CONECT   57   49                                                            
CONECT   58   21                                                            
CONECT   59   20                                                            
CONECT   60   19                                                            
CONECT   61   13   62   66                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63   12                                                       
CONECT   65   63                                                            
CONECT   66   61                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  144    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₂O₂₆

Average Mass

948.8300 Da

Monoisotopic Mass

948.27468 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O)C1=C(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H](O)[C@@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1

InChI Identifier

InChI=1S/C40H52O26/c1-11-22(45)27(50)32(55)38(60-11)66-36-30(53)25(48)20(9-58-37-31(54)28(51)23(46)18(8-41)62-37)64-40(36)59-10-19-24(47)29(52)33(56)39(63-19)65-35-26(49)21-15(44)6-13(42)7-17(21)61-34(35)12-3-4-14(43)16(5-12)57-2/h3-7,11,18-20,22-25,27-33,36-48,50-56H,8-10H2,1-2H3/t11-,18+,19+,20+,22-,23-,24-,25-,27-,28-,29-,30-,31-,32-,33-,36-,37+,38-,39-,40+/m0/s1

InChI Key

RLTSFAYAZSBQAN-CASRKARSSA-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
Allium neapolitanum	Plant	KNApSAcK

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
Hydroxyflavonoid
Flavone
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
O-glycosyl compound
Glycosyl compound
Chromone
1-benzopyran
Methoxyphenol
Benzopyran
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
Alkyl aryl ether
Benzenoid
Pyran
Oxane
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
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	-0.72	ALOGPS
logP	-4.3	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	26	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	412.82 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	209.45 m³·mol⁻¹	ChemAxon
Polarizability	89.79 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	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

163105835

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Isorhamnetin 3-rhamnosyl-(1->2)-gentiobiosyl-(1->6)-glucoside (NP0060228)

MOL for NP0060228 (Isorhamnetin 3-rhamnosyl-(1->2)-gentiobiosyl-(1->6)-glucoside)

3D MOL for NP0060228 (Isorhamnetin 3-rhamnosyl-(1->2)-gentiobiosyl-(1->6)-glucoside)

3D SDF for NP0060228 (Isorhamnetin 3-rhamnosyl-(1->2)-gentiobiosyl-(1->6)-glucoside)

3D-SDF for NP0060228 (Isorhamnetin 3-rhamnosyl-(1->2)-gentiobiosyl-(1->6)-glucoside)

PDB for NP0060228 (Isorhamnetin 3-rhamnosyl-(1->2)-gentiobiosyl-(1->6)-glucoside)

3D PDB for NP0060228 (Isorhamnetin 3-rhamnosyl-(1->2)-gentiobiosyl-(1->6)-glucoside)

SMILES for NP0060228 (Isorhamnetin 3-rhamnosyl-(1->2)-gentiobiosyl-(1->6)-glucoside)

INCHI for NP0060228 (Isorhamnetin 3-rhamnosyl-(1->2)-gentiobiosyl-(1->6)-glucoside)

Structure for NP0060228 (Isorhamnetin 3-rhamnosyl-(1->2)-gentiobiosyl-(1->6)-glucoside)

3D Structure for NP0060228 (Isorhamnetin 3-rhamnosyl-(1->2)-gentiobiosyl-(1->6)-glucoside)