NP-MRD: Showing NP-Card for 9-{[(2s,3r,4s,5s,6r)-6-({[(2r,3r,4s,5r,6r)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-10-hydroxy-7-methoxy-3-methylbenzo[g]isochromen-1-one (NP0306553)

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Record Information

Version

2.0

Created at

2022-09-10 23:05:47 UTC

Updated at

2022-09-10 23:05:47 UTC

NP-MRD ID

NP0306553

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9-{[(2s,3r,4s,5s,6r)-6-({[(2r,3r,4s,5r,6r)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-10-hydroxy-7-methoxy-3-methylbenzo[g]isochromen-1-one

Description

10-Hydroxy-7-methoxy-3-methyl-1-oxo-1H-naphtho[2,3-c]pyran-9-yl 6-O-(3-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)-beta-D-glucopyranoside belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. 9-{[(2s,3r,4s,5s,6r)-6-({[(2r,3r,4s,5r,6r)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-10-hydroxy-7-methoxy-3-methylbenzo[g]isochromen-1-one is found in Senna tora. Based on a literature review very few articles have been published on 10-Hydroxy-7-methoxy-3-methyl-1-oxo-1H-naphtho[2,3-c]pyran-9-yl 6-O-(3-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)-beta-D-glucopyranoside.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112201052D          

 53 58  0  0  1  0            999 V2000
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   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
    1.4289   -1.6500    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
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  2  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
   -2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  2  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
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  2  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
   -5.0013   -0.4125    0.0000 C   0  0  2  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
   -5.7158   -1.6500    0.0000 C   0  0  2  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
   -6.4302   -1.2375    0.0000 C   0  0  1  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
   -6.4302   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1447   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0000    0.0000 C   0  0  1  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
   -2.8579   -0.0000    0.0000 C   0  0  1  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
    0.0000    0.8250    0.0000 C   0  0  1  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
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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 O   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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   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
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   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 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
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -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
    2.1434   -2.8875    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
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  1  0  0  0
 19 32  1  0  0  0  0
 12 32  1  0  0  0  0
 32 33  1  1  0  0  0
  9 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
  7 38  1  0  0  0  0
 38 39  1  1  0  0  0
  5 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 49 50  1  0  0  0  0
 43 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 40 52  1  0  0  0  0
 52 53  2  0  0  0  0
  3 53  1  0  0  0  0
M  END

     RDKit          3D

 95100  0  0  0  0  0  0  0  0999 V2000
    3.3666    4.2289   -1.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6804    4.1222   -1.2101 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2050    2.9254   -0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8451    0.5725   -0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0570   -0.5565   -0.2345 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7636   -0.6390   -0.7232 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9130   -1.0090    0.2863 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5642   -1.0784   -0.0456 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0373   -2.3971    0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3014   -2.5678    0.2376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1210   -1.6811    0.9720 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6988   -2.5128    1.9711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5224   -1.6978    2.7310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8009   -2.3155    4.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4278   -3.5445    3.8550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7904   -1.4231    1.9511 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6443   -0.7417    2.8168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4308   -0.6338    0.7423 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4318   -0.7031   -0.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0182    0.4982   -0.5592 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3610    0.3377   -0.1120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1507    1.4307   -0.2809 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4161    0.9374   -0.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3143    1.9568   -1.2268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6005    2.5440   -1.1038 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.3249   -0.8910   -1.5224 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.8366   -2.7454   -2.9957 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536   -1.7770   -1.7697 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7317   -1.7241   -2.6434 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1630    0.5151    0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6004   -0.7244    0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7504   -1.7767    0.6882 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9081   -0.7861    1.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4429   -1.9557    1.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7388   -2.9948    1.6963 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6948   -2.0202    2.1416 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4993   -0.9980    2.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8927   -1.1319    2.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0167    0.1988    1.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7382    0.3320    1.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2326    1.5095    0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2070   -2.5216    1.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6445   -3.2387   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6324    1.3776   -0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5469    1.8443    0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7970    0.0879   -0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.8854    1.7460   -2.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4547    3.1807   -1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7783   -2.6926    0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9892   -2.1310    3.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6613    1.0683    1.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8776    2.3934    0.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1039    3.7355   -0.2326 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
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 10 11  1  0
 11 12  1  0
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 13 14  1  0
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  7 58  1  6
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 42 89  1  0
 48 90  1  0
 48 91  1  0
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 49 93  1  0
 51 94  1  0
 53 95  1  0
M  END


  Mrv1652309112201052D          

 53 58  0  0  1  0            999 V2000
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    0.7145   -2.8875    0.0000 O   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
    1.4289   -1.6500    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
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  2  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
   -2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  2  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
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  2  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
   -6.4302   -1.2375    0.0000 C   0  0  1  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
   -6.4302   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1447   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0000    0.0000 C   0  0  1  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
   -2.8579   -0.0000    0.0000 C   0  0  1  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
    0.0000    0.8250    0.0000 C   0  0  1  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
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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 O   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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   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
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   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 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
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -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
    2.1434   -2.8875    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
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  1  0  0  0
 19 32  1  0  0  0  0
 12 32  1  0  0  0  0
 32 33  1  1  0  0  0
  9 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
  7 38  1  0  0  0  0
 38 39  1  1  0  0  0
  5 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 49 50  1  0  0  0  0
 43 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 40 52  1  0  0  0  0
 52 53  2  0  0  0  0
  3 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0306553

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H42O20/c1-10-3-11-4-12-5-13(46-2)6-14(18(12)23(39)19(11)30(45)48-10)49-32-26(42)25(41)21(37)17(52-32)9-47-31-28(44)29(22(38)16(8-35)50-31)53-33-27(43)24(40)20(36)15(7-34)51-33/h3-6,15-17,20-22,24-29,31-44H,7-9H2,1-2H3/t15-,16-,17-,20-,21-,22-,24+,25+,26-,27-,28-,29+,31-,32-,33+/m1/s1

> <INCHI_KEY>
ZSJPHEBFJPZFFH-VFTFBOENSA-N

> <FORMULA>
C33H42O20

> <MOLECULAR_WEIGHT>
758.679

> <EXACT_MASS>
758.226943752

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
73.88916700551528

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-10-hydroxy-7-methoxy-3-methyl-1H-benzo[g]isochromen-1-one

> <JCHEM_LOGP>
-2.679601495666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.774246732348848

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.901805763293682

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486859988633826

> <JCHEM_POLAR_SURFACE_AREA>
313.44

> <JCHEM_REFRACTIVITY>
171.15130000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
9-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-10-hydroxy-7-methoxy-3-methylbenzo[g]isochromen-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -13.337  -0.000   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -10.669   1.540   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   53                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   40                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   38                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   34                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   32                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   32                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   30                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   21   31                                                  
CONECT   31   30                                                            
CONECT   32   19   12   33                                                  
CONECT   33   32                                                            
CONECT   34    9   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36    7   39                                                  
CONECT   39   38                                                            
CONECT   40    5   41   52                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   50                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   43   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51   40   53                                                  
CONECT   53   52    3                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

View in JSmol

Synonyms

Value	Source
10-Hydroxy-7-methoxy-3-methyl-1-oxo-1H-naphtho[2,3-c]pyran-9-yl 6-O-(3-O-b-D-glucopyranosyl-b-D-glucopyranosyl)-b-D-glucopyranoside	Generator
10-Hydroxy-7-methoxy-3-methyl-1-oxo-1H-naphtho[2,3-c]pyran-9-yl 6-O-(3-O-β-D-glucopyranosyl-β-D-glucopyranosyl)-β-D-glucopyranoside	Generator

Chemical Formula

C₃₃H₄₂O₂₀

Average Mass

758.6790 Da

Monoisotopic Mass

758.22694 Da

IUPAC Name

9-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-10-hydroxy-7-methoxy-3-methyl-1H-benzo[g]isochromen-1-one

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1

InChI Identifier

InChI=1S/C33H42O20/c1-10-3-11-4-12-5-13(46-2)6-14(18(12)23(39)19(11)30(45)48-10)49-32-26(42)25(41)21(37)17(52-32)9-47-31-28(44)29(22(38)16(8-35)50-31)53-33-27(43)24(40)20(36)15(7-34)51-33/h3-6,15-17,20-22,24-29,31-44H,7-9H2,1-2H3/t15-,16-,17-,20-,21-,22-,24+,25+,26-,27-,28-,29+,31-,32-,33+/m1/s1

InChI Key

ZSJPHEBFJPZFFH-VFTFBOENSA-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

Species Name	Source	Reference
Senna tora	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Naphthopyranone glycoside
Naphthopyranone
Phenolic glycoside
Naphthopyran
Glycosyl compound
Isocoumarin
1-naphthol
O-glycosyl compound
2-benzopyran
Benzopyran
Naphthalene
Anisole
Pyranone
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Pyran
Benzenoid
Oxane
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Lactone
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Acetal
Hydrocarbon derivative
Primary alcohol
Alcohol
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	-2.7	ChemAxon
pKa (Strongest Acidic)	8.9	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	313.44 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	171.15 m³·mol⁻¹	ChemAxon
Polarizability	73.89 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

8708537

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10533146

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 9-{[(2s,3r,4s,5s,6r)-6-({[(2r,3r,4s,5r,6r)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-10-hydroxy-7-methoxy-3-methylbenzo[g]isochromen-1-one (NP0306553)

MOL for NP0306553 (9-{[(2s,3r,4s,5s,6r)-6-({[(2r,3r,4s,5r,6r)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-10-hydroxy-7-methoxy-3-methylbenzo[g]isochromen-1-one)

3D MOL for NP0306553 (9-{[(2s,3r,4s,5s,6r)-6-({[(2r,3r,4s,5r,6r)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-10-hydroxy-7-methoxy-3-methylbenzo[g]isochromen-1-one)

3D SDF for NP0306553 (9-{[(2s,3r,4s,5s,6r)-6-({[(2r,3r,4s,5r,6r)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-10-hydroxy-7-methoxy-3-methylbenzo[g]isochromen-1-one)

3D-SDF for NP0306553 (9-{[(2s,3r,4s,5s,6r)-6-({[(2r,3r,4s,5r,6r)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-10-hydroxy-7-methoxy-3-methylbenzo[g]isochromen-1-one)

PDB for NP0306553 (9-{[(2s,3r,4s,5s,6r)-6-({[(2r,3r,4s,5r,6r)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-10-hydroxy-7-methoxy-3-methylbenzo[g]isochromen-1-one)

3D PDB for NP0306553 (9-{[(2s,3r,4s,5s,6r)-6-({[(2r,3r,4s,5r,6r)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-10-hydroxy-7-methoxy-3-methylbenzo[g]isochromen-1-one)

SMILES for NP0306553 (9-{[(2s,3r,4s,5s,6r)-6-({[(2r,3r,4s,5r,6r)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-10-hydroxy-7-methoxy-3-methylbenzo[g]isochromen-1-one)

INCHI for NP0306553 (9-{[(2s,3r,4s,5s,6r)-6-({[(2r,3r,4s,5r,6r)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-10-hydroxy-7-methoxy-3-methylbenzo[g]isochromen-1-one)

Structure for NP0306553 (9-{[(2s,3r,4s,5s,6r)-6-({[(2r,3r,4s,5r,6r)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-10-hydroxy-7-methoxy-3-methylbenzo[g]isochromen-1-one)

3D Structure for NP0306553 (9-{[(2s,3r,4s,5s,6r)-6-({[(2r,3r,4s,5r,6r)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-10-hydroxy-7-methoxy-3-methylbenzo[g]isochromen-1-one)