NP-MRD: Showing NP-Card for {6-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate (NP0218559)

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Record Information

Version

1.0

Created at

2022-09-05 19:15:31 UTC

Updated at

2022-09-05 19:15:31 UTC

NP-MRD ID

NP0218559

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{6-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate

Description

{6-[(4,5-Dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. {6-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate is found in Crocus sativus. {6-[(4,5-Dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171519532D          

 57 62  0  0  0  0            999 V2000
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   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
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   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
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    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   -3.7125    0.0000 C   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
    2.1434   -3.7125    0.0000 O   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
    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 O   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
    3.5724   -0.4125    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
    2.1434    2.0625    0.0000 O   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    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
    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
    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 C   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
    2.1434   -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 O   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
   -0.7145   -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 C   0  0  0  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
   -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 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 O   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
   -4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  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
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  0  0  0  0
 26 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 24 42  1  0  0  0  0
 42 43  1  0  0  0  0
 21 43  1  0  0  0  0
 43 44  2  0  0  0  0
 22 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 45 51  1  0  0  0  0
  8 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
  6 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END

     RDKit          3D

 99104  0  0  0  0  0  0  0  0999 V2000
   -6.4248    4.9181    1.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3856    4.3326    0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4206    5.0769    0.2566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4226    3.0502    0.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4061    2.5100   -0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8282    1.0892   -1.0364 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8650    0.5110   -1.8719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1695   -0.8508   -2.0806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9946   -1.5385   -0.9008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9816   -2.4878   -0.9133 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6463   -3.8182   -0.6631 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7370   -4.8535   -0.8852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0314   -3.8898    0.8002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7396   -5.0204    1.1277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7304   -3.7573    1.5594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9831   -4.0417    3.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9804   -3.1891    3.4690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3195   -2.4400    1.3966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9284   -2.1611    0.1071 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5863   -0.8068   -0.0150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2496   -0.4554   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250   -0.0108    0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0330    0.2002    2.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2907    0.2397    2.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6865    0.4024    3.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7588    0.5325    5.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1961    0.6935    6.3119 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5669    0.4888    4.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9644    0.3289    3.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8101    0.2684    0.7328 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4021    0.1436   -0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7466    0.4474   -0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4296    0.3376   -1.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7617    0.6352   -1.9303 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6548    1.1249   -0.9696 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5701    0.0862   -0.7238 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4527    0.4356    0.2979 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4384   -0.6833    0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3812   -0.4841    1.4399 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0692    1.7797    0.0913 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7022    2.6543    1.0928 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8346    2.3407   -1.2885 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3874    3.5944   -1.4025 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3529    2.3254   -1.5604 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7972    3.4722   -1.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6923   -0.1116   -2.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3436   -0.4261   -2.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7193   -0.8535   -3.8650 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6940   -0.3035   -1.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3674   -0.5938   -1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3257   -0.9940   -2.2746 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4850   -1.5258   -1.8122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0411    0.3846   -3.0521 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2402    0.2341   -3.7158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1797    1.1205   -1.7219 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7011    2.3834   -1.8590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1231    4.8717    2.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5902    5.9894    1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3895    4.3638    1.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4465    2.5744   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4389    3.1232   -1.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8372    0.5411   -0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4244   -1.2236   -2.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261   -2.5153   -1.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5245   -3.9972   -1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1035   -4.5261   -1.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6410   -3.0029    1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0144   -5.5534    0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9976   -4.4755    1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2538   -5.1145    3.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0746   -3.8225    3.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6981   -2.2636    3.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0005   -2.7586   -0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0628    0.1690    1.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7428    0.4332    4.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3319   -0.1625    6.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3098    0.5902    5.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0239    0.3010    3.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1211    1.4171   -0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8444    0.4687    1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8419   -1.5987    0.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8595   -0.9238   -0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0209   -0.8301    2.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1831    1.6572    0.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8591    2.1940    1.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3422    1.6573   -2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3521    3.5855   -1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1775    2.3872   -2.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0390    4.2973   -1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1983   -0.2059   -3.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8123   -1.1233   -4.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
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 57 99  1  0
M  END


  Mrv1533004171519532D          

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 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  0  0  0  0
 26 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 24 42  1  0  0  0  0
 42 43  1  0  0  0  0
 21 43  1  0  0  0  0
 43 44  2  0  0  0  0
 22 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 45 51  1  0  0  0  0
  8 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
  6 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0218559

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H42O22/c1-11(38)50-10-19-23(43)26(46)29(49)34(55-19)57-32-27(47)22(42)18(9-37)54-35(32)56-31-24(44)20-15(40)6-14(51-33-28(48)25(45)21(41)17(8-36)53-33)7-16(20)52-30(31)12-2-4-13(39)5-3-12/h2-7,17-19,21-23,25-29,32-37,39-43,45-49H,8-10H2,1H3

> <INCHI_KEY>
IPOFSVXPMUMQNL-UHFFFAOYSA-N

> <FORMULA>
C35H42O22

> <MOLECULAR_WEIGHT>
814.699

> <EXACT_MASS>
814.216772992

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
76.43118136287728

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{6-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
-3.439048303

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.556771888214039

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.083345708118367

> <JCHEM_PKA_STRONGEST_BASIC>
-3.64908506442383

> <JCHEM_POLAR_SURFACE_AREA>
350.74

> <JCHEM_REFRACTIVITY>
181.0038

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{6-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.335 -12.320   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.000   1.540   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  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -8.002  -7.700   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   56                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   52                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19                                                       
CONECT   19   18   10   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   43                                                  
CONECT   22   21   23   45                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   42                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   39                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   37                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   28   38                                                  
CONECT   38   37                                                            
CONECT   39   26   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   24   43                                                  
CONECT   43   42   21   44                                                  
CONECT   44   43                                                            
CONECT   45   22   46   51                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   45                                                       
CONECT   52    8   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54    6   57                                                  
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  124    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₃₅H₄₂O₂₂

Average Mass

814.6990 Da

Monoisotopic Mass

814.21677 Da

IUPAC Name

{6-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C35H42O22/c1-11(38)50-10-19-23(43)26(46)29(49)34(55-19)57-32-27(47)22(42)18(9-37)54-35(32)56-31-24(44)20-15(40)6-14(51-33-28(48)25(45)21(41)17(8-36)53-33)7-16(20)52-30(31)12-2-4-13(39)5-3-12/h2-7,17-19,21-23,25-29,32-37,39-43,45-49H,8-10H2,1H3

InChI Key

IPOFSVXPMUMQNL-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

Species Name	Source	Reference
Crocus sativus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Stigmastanes and derivatives

Direct Parent

Stigmastanes and derivatives

Alternative Parents

Substituents

Stigmastane-skeleton
Triterpenoid
Steroidal glycoside
Saccharolipid
Delta-7-steroid
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Secondary alcohol
Carboxylic acid ester
Polyol
Acetal
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	-0.53	ALOGPS
logP	-3.4	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	7.08	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	350.74 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	181 m³·mol⁻¹	ChemAxon
Polarizability	76.43 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {6-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate (NP0218559)

MOL for NP0218559 ({6-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate)

3D MOL for NP0218559 ({6-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate)

3D SDF for NP0218559 ({6-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate)

3D-SDF for NP0218559 ({6-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate)

PDB for NP0218559 ({6-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate)

3D PDB for NP0218559 ({6-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate)

SMILES for NP0218559 ({6-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate)

INCHI for NP0218559 ({6-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate)

Structure for NP0218559 ({6-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate)

3D Structure for NP0218559 ({6-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate)