NP-MRD: Showing NP-Card for methyl 1-{[6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-(hydroxymethyl)-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate (NP0256853)

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Record Information

Version

2.0

Created at

2022-09-07 21:48:53 UTC

Updated at

2022-09-07 21:48:53 UTC

NP-MRD ID

NP0256853

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 1-{[6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-(hydroxymethyl)-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate

Description

Methyl 1-{[6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-(hydroxymethyl)-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylate belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. methyl 1-{[6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-(hydroxymethyl)-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate is found in Gardenia jasminoides. Methyl 1-{[6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-(hydroxymethyl)-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261502552D          

 49 53  0  0  0  0            999 V2000
    4.7079    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1381    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.6527    0.0000 O   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
  3  5  1  0  0  0  0
  5  6  2  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
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 17 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 22  1  4  0  0  0
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 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 26 32  1  0  0  0  0
 20 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 15 35  1  0  0  0  0
 35 36  1  0  0  0  0
 12 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 10 41  1  0  0  0  0
 41 42  1  0  0  0  0
  8 43  1  0  0  0  0
 43 44  1  0  0  0  0
  5 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 43 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END

     RDKit          3D

 89 93  0  0  0  0  0  0  0  0999 V2000
  -10.6262   -4.3691    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5677   -3.4700    0.3820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3383   -3.5848   -0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2696   -4.5581   -1.0931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2356   -2.7014   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0756   -2.8770   -0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0414   -1.9582   -0.3904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3485   -0.5313   -0.3545 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3229    0.0626    0.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5054    0.2126   -1.6762 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0291    0.0223   -1.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8503    0.7043   -0.3335 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1992    0.3283    0.9437 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4933   -0.2356    0.9016 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4192   -1.7138    0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7317   -2.1966    0.6558 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3703    0.4778   -0.0726 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7302    0.2515    0.1596 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5916   -0.2682   -0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0949   -0.5430   -1.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9825   -0.4568   -0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4150   -0.1429    0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7957   -0.3079    1.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2065    0.0586    2.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5083   -0.0859    2.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4538   -0.6063    2.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7785   -0.7591    2.4368 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8343    1.5025   -2.3660 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6977    1.3084   -3.4676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3293    2.5856   -1.4798 C   0  0  2  0  0  0  0  0  0  0  0  0
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 48 87  1  0
 48 88  1  0
 47 86  1  0
 45 83  1  0
 45 84  1  0
 46 85  1  0
M  END


  Mrv1533004261502552D          

 49 53  0  0  0  0            999 V2000
    4.7079    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1381    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.6527    0.0000 O   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
  3  5  1  0  0  0  0
  5  6  2  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 22  1  4  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 26 32  1  0  0  0  0
 20 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 15 35  1  0  0  0  0
 35 36  1  0  0  0  0
 12 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 10 41  1  0  0  0  0
 41 42  1  0  0  0  0
  8 43  1  0  0  0  0
 43 44  1  0  0  0  0
  5 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 43 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0256853

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=COC(OC2OC(COC3OC(CO)C(OC(=O)C=CC4=CC=C(O)C=C4)C(O)C3O)C(O)C(O)C2O)C2C1CC=C2CO

> <INCHI_IDENTIFIER>
InChI=1S/C32H40O17/c1-43-29(42)18-12-44-30(22-15(10-33)5-8-17(18)22)49-32-26(40)24(38)23(37)20(47-32)13-45-31-27(41)25(39)28(19(11-34)46-31)48-21(36)9-4-14-2-6-16(35)7-3-14/h2-7,9,12,17,19-20,22-28,30-35,37-41H,8,10-11,13H2,1H3

> <INCHI_KEY>
WBBMFEAEACYQHJ-UHFFFAOYSA-N

> <FORMULA>
C32H40O17

> <MOLECULAR_WEIGHT>
696.655

> <EXACT_MASS>
696.226549828

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
68.09977329683068

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 1-{[6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-(hydroxymethyl)-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylate

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
-1.2552415546666682

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.93756839576119

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.397327354889576

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7354216333590458

> <JCHEM_POLAR_SURFACE_AREA>
260.59

> <JCHEM_REFRACTIVITY>
162.46850000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 1-{[6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-(hydroxymethyl)-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       8.788   3.850   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.454   4.620   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.121   3.850   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.787   4.620   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.454   0.000   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.121  -2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.454  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.788  -2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      10.122  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.455  -2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      11.455  -0.770   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      12.789  -0.000   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.789   1.540   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      14.123   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.123   3.850   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.789   4.620   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      15.456   1.540   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      16.790   2.310   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      16.790   3.850   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      18.124   4.620   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      15.456   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.456   6.160   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.790   6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.790   8.470   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.124   9.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      19.457   8.470   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      20.791   9.240   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      19.457   6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.124   6.160   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.456  -0.000   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      16.790  -0.770   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      14.123  -0.770   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      14.123  -2.310   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      10.122  -4.620   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      11.455  -5.390   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.788  -5.390   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.788  -6.930   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       7.454  -4.620   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       6.121  -5.390   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.846  -1.941   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       3.877  -3.085   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   44                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   43                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   41                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   37                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   35                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21   33                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   26                                                       
CONECT   33   20   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   15   36                                                  
CONECT   36   35                                                            
CONECT   37   12   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   10   42                                                  
CONECT   42   41                                                            
CONECT   43    8   44   47                                                  
CONECT   44   43    5   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   43   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

View in JSmol

Synonyms

Value	Source
Methyl 1-{[6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-(hydroxymethyl)-1H,4ah,5H,7ah-cyclopenta[c]pyran-4-carboxylic acid	Generator

Chemical Formula

C₃₂H₄₀O₁₇

Average Mass

696.6550 Da

Monoisotopic Mass

696.22655 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)C1=COC(OC2OC(COC3OC(CO)C(OC(=O)C=CC4=CC=C(O)C=C4)C(O)C3O)C(O)C(O)C2O)C2C1CC=C2CO

InChI Identifier

InChI=1S/C32H40O17/c1-43-29(42)18-12-44-30(22-15(10-33)5-8-17(18)22)49-32-26(40)24(38)23(37)20(47-32)13-45-31-27(41)25(39)28(19(11-34)46-31)48-21(36)9-4-14-2-6-16(35)7-3-14/h2-7,9,12,17,19-20,22-28,30-35,37-41H,8,10-11,13H2,1H3

InChI Key

WBBMFEAEACYQHJ-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
Gardenia jasminoides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
Flavonoid-7-o-glycoside
Saccharolipid
Flavone
4'-hydroxyflavonoid
5-hydroxyflavonoid
Hydroxyflavonoid
Phenolic glycoside
Glycosyl compound
O-glycosyl compound
Disaccharide
Chromone
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Phenol
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
Pyran
Fatty acyl
Dicarboxylic acid or derivatives
Oxane
Monocyclic benzene moiety
Benzenoid
Tertiary alcohol
Heteroaromatic compound
Vinylogous acid
Carboxylic acid ester
Secondary alcohol
Acetal
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Carboxylic acid
Polyol
Carbonyl group
Organic oxide
Organic oxygen compound
Alcohol
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
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	-0.29	ALOGPS
logP	-1.3	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	9.4	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	260.59 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	162.47 m³·mol⁻¹	ChemAxon
Polarizability	68.1 Å³	ChemAxon
Number of Rings	5	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 methyl 1-{[6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-(hydroxymethyl)-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate (NP0256853)

MOL for NP0256853 (methyl 1-{[6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-(hydroxymethyl)-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate)

3D MOL for NP0256853 (methyl 1-{[6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-(hydroxymethyl)-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate)

3D SDF for NP0256853 (methyl 1-{[6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-(hydroxymethyl)-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate)

3D-SDF for NP0256853 (methyl 1-{[6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-(hydroxymethyl)-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate)

PDB for NP0256853 (methyl 1-{[6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-(hydroxymethyl)-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate)

3D PDB for NP0256853 (methyl 1-{[6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-(hydroxymethyl)-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate)

SMILES for NP0256853 (methyl 1-{[6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-(hydroxymethyl)-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate)

INCHI for NP0256853 (methyl 1-{[6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-(hydroxymethyl)-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate)

Structure for NP0256853 (methyl 1-{[6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-(hydroxymethyl)-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate)

3D Structure for NP0256853 (methyl 1-{[6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-(hydroxymethyl)-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylate)