NP-MRD: Showing NP-Card for methyl 4a,7-dihydroxy-6-{[3-(4-methoxyphenyl)prop-2-enoyl]oxy}-7-methyl-1-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-1h,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylate (NP0213945)

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Record Information

Version

2.0

Created at

2022-09-05 13:05:55 UTC

Updated at

2022-09-05 13:05:55 UTC

NP-MRD ID

NP0213945

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

Methyl 4a,7-dihydroxy-6-{[3-(4-methoxyphenyl)prop-2-enoyl]oxy}-7-methyl-1-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. methyl 4a,7-dihydroxy-6-{[3-(4-methoxyphenyl)prop-2-enoyl]oxy}-7-methyl-1-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-1h,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylate is found in Duranta erecta. Methyl 4a,7-dihydroxy-6-{[3-(4-methoxyphenyl)prop-2-enoyl]oxy}-7-methyl-1-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,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


  Mrv1533004231521582D          

 53 56  0  0  0  0            999 V2000
    3.9934    3.3000    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
    5.4223    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   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
    6.8513   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -2.8875    0.0000 C   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
    5.4223   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -4.9500    0.0000 C   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
    3.2789   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -4.1250    0.0000 C   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
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154   -1.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654   -0.6674    0.0000 O   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    1.0799    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
    2.4782    1.6455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    2.5559    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
  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  2  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
 10 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
  8 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
  5 39  1  0  0  0  0
 33 39  1  0  0  0  0
 39 40  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 44 42  1  4  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 49 52  1  0  0  0  0
 52 53  2  0  0  0  0
 46 53  1  0  0  0  0
M  END

     RDKit          3D

 95 98  0  0  0  0  0  0  0  0999 V2000
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   -0.2869   -6.0662    1.7014 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6928   -1.1851    1.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5776   -0.1173    1.3770 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9060   -0.5537    1.3817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4244   -0.8803    0.1663 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8907   -1.2489    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5324   -1.6070   -0.8122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8760   -1.9580   -0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6633   -2.3524   -1.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4580   -1.9463    0.4391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4604    0.3954   -0.6714 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0001    1.4302    0.1147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1446    2.1217   -0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6465    3.1979    0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7401    1.7992   -1.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0117    0.7134   -0.9761 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0194    2.0013   -1.6124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4729    2.2194   -2.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4168    0.3086   -0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4684    1.0324   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4456    1.4521   -1.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4752    2.6401   -1.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3775    2.3002   -2.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3027    2.6960   -3.8436 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1399    2.3112   -5.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2957    1.5326   -3.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4652    3.6305   -4.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4186   -2.0835    4.6218 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
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 18 23  1  0
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 23 28  1  0
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 29 30  1  0
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  8 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  6
 34 37  1  0
 37 51  1  0
 51 52  1  0
 52 53  1  1
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
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 46 47  1  0
 47 48  1  0
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 50 43  1  0
 28 10  1  0
 52 33  1  0
  1 54  1  0
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  1 56  1  0
  6 57  1  0
  8 58  1  1
 10 59  1  1
 12 60  1  6
 13 61  1  0
 13 62  1  0
 16 63  1  0
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 16 65  1  0
 18 66  1  6
 21 67  1  0
 21 68  1  0
 21 69  1  0
 23 70  1  6
 26 71  1  0
 26 72  1  0
 26 73  1  0
 28 74  1  6
 31 75  1  0
 31 76  1  0
 31 77  1  0
 33 78  1  1
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 35 80  1  0
 35 81  1  0
 36 82  1  0
 37 83  1  1
 51 93  1  0
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 53 95  1  0
 41 84  1  0
 42 85  1  0
 44 86  1  0
 45 87  1  0
 48 88  1  0
 48 89  1  0
 48 90  1  0
 49 91  1  0
 50 92  1  0
M  END


  Mrv1533004231521582D          

 53 56  0  0  0  0            999 V2000
    3.9934    3.3000    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
    5.4223    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   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
    6.8513   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -2.8875    0.0000 C   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
    5.4223   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -4.9500    0.0000 C   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
    3.2789   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -4.1250    0.0000 C   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
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154   -1.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654   -0.6674    0.0000 O   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    1.0799    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
    2.4782    1.6455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    2.5559    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
  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  2  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
 10 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
  8 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
  5 39  1  0  0  0  0
 33 39  1  0  0  0  0
 39 40  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 44 42  1  4  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 49 52  1  0  0  0  0
 52 53  2  0  0  0  0
 46 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0213945

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=COC(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C2C(C)(O)C(CC12O)OC(=O)C=CC1=CC=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H42O18/c1-17(36)46-16-24-27(48-18(2)37)28(49-19(3)38)29(50-20(4)39)32(51-24)53-33-30-34(5,42)25(14-35(30,43)23(15-47-33)31(41)45-7)52-26(40)13-10-21-8-11-22(44-6)12-9-21/h8-13,15,24-25,27-30,32-33,42-43H,14,16H2,1-7H3

> <INCHI_KEY>
KMDQUAQMBDQQHW-UHFFFAOYSA-N

> <FORMULA>
C35H42O18

> <MOLECULAR_WEIGHT>
750.703

> <EXACT_MASS>
750.237114512

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
74.44057969270322

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
0.5380154809999953

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.835013186733576

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.087771470271974

> <JCHEM_PKA_STRONGEST_BASIC>
-3.437033935428884

> <JCHEM_POLAR_SURFACE_AREA>
235.17999999999998

> <JCHEM_REFRACTIVITY>
172.60909999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.66e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       7.454   6.160   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      10.122   0.000   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.122   1.540   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.788  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.122  -4.620   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      11.455  -5.390   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      12.789  -4.620   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      12.789  -3.080   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      14.123  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.788  -5.390   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.788  -6.930   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.122  -7.700   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      11.455  -6.930   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      10.122  -9.240   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.454  -4.620   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.121  -5.390   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.121  -6.930   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.454  -7.700   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.787  -7.700   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.949  -1.883   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.989  -1.246   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.626   3.072   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.877   0.770   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.107   2.104   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.877   3.437   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.433   2.104   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.203   3.437   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.433   4.771   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.203   6.105   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.433   7.438   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.107   7.438   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       0.877   8.772   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       0.107  10.106   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.877   6.105   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.107   4.771   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   39                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   33                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   28                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   12   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   18   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   23   10   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33    8   34   39                                                  
CONECT   34   33   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34   38   41                                                  
CONECT   38   37   39                                                       
CONECT   39   38    5   33   40                                             
CONECT   40   39                                                            
CONECT   41   37   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   53                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   52                                                  
CONECT   50   49   51                                                       
CONECT   51   50                                                            
CONECT   52   49   53                                                       
CONECT   53   52   46                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  112    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₃₅H₄₂O₁₈

Average Mass

750.7030 Da

Monoisotopic Mass

750.23711 Da

IUPAC Name

methyl 4a,7-dihydroxy-6-{[3-(4-methoxyphenyl)prop-2-enoyl]oxy}-7-methyl-1-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate

Traditional Name

methyl 4a,7-dihydroxy-6-{[3-(4-methoxyphenyl)prop-2-enoyl]oxy}-7-methyl-1-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-1H,5H,6H,7aH-cyclopenta[c]pyran-4-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=COC(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C2C(C)(O)C(CC12O)OC(=O)C=CC1=CC=C(OC)C=C1

InChI Identifier

InChI=1S/C35H42O18/c1-17(36)46-16-24-27(48-18(2)37)28(49-19(3)38)29(50-20(4)39)32(51-24)53-33-30-34(5,42)25(14-35(30,43)23(15-47-33)31(41)45-7)52-26(40)13-10-21-8-11-22(44-6)12-9-21/h8-13,15,24-25,27-30,32-33,42-43H,14,16H2,1-7H3

InChI Key

KMDQUAQMBDQQHW-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
Duranta erecta	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Iridoid o-glycoside
Terpene glycoside
Cinnamic acid ester
Hexose monosaccharide
Cinnamic acid or derivatives
O-glycosyl compound
Iridoid-skeleton
Glycosyl compound
Monoterpenoid
Aromatic monoterpenoid
Bicyclic monoterpenoid
Styrene
Anisole
Phenol ether
Phenoxy compound
Methoxybenzene
Alkyl aryl ether
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Monosaccharide
Oxane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Tertiary alcohol
Vinylogous ester
Methyl ester
Cyclic alcohol
Carboxylic acid ester
Organoheterocyclic compound
Acetal
Oxacycle
Ether
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.03	ALOGPS
logP	0.54	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	13.09	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	235.18 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	172.61 m³·mol⁻¹	ChemAxon
Polarizability	74.44 Å³	ChemAxon
Number of Rings	4	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 4a,7-dihydroxy-6-{[3-(4-methoxyphenyl)prop-2-enoyl]oxy}-7-methyl-1-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-1h,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylate (NP0213945)

MOL for NP0213945 (methyl 4a,7-dihydroxy-6-{[3-(4-methoxyphenyl)prop-2-enoyl]oxy}-7-methyl-1-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-1h,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylate)

3D MOL for NP0213945 (methyl 4a,7-dihydroxy-6-{[3-(4-methoxyphenyl)prop-2-enoyl]oxy}-7-methyl-1-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-1h,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylate)

3D SDF for NP0213945 (methyl 4a,7-dihydroxy-6-{[3-(4-methoxyphenyl)prop-2-enoyl]oxy}-7-methyl-1-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-1h,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylate)

3D-SDF for NP0213945 (methyl 4a,7-dihydroxy-6-{[3-(4-methoxyphenyl)prop-2-enoyl]oxy}-7-methyl-1-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-1h,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylate)

PDB for NP0213945 (methyl 4a,7-dihydroxy-6-{[3-(4-methoxyphenyl)prop-2-enoyl]oxy}-7-methyl-1-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-1h,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylate)

3D PDB for NP0213945 (methyl 4a,7-dihydroxy-6-{[3-(4-methoxyphenyl)prop-2-enoyl]oxy}-7-methyl-1-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-1h,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylate)

SMILES for NP0213945 (methyl 4a,7-dihydroxy-6-{[3-(4-methoxyphenyl)prop-2-enoyl]oxy}-7-methyl-1-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-1h,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylate)

INCHI for NP0213945 (methyl 4a,7-dihydroxy-6-{[3-(4-methoxyphenyl)prop-2-enoyl]oxy}-7-methyl-1-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-1h,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylate)

Structure for NP0213945 (methyl 4a,7-dihydroxy-6-{[3-(4-methoxyphenyl)prop-2-enoyl]oxy}-7-methyl-1-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-1h,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylate)

3D Structure for NP0213945 (methyl 4a,7-dihydroxy-6-{[3-(4-methoxyphenyl)prop-2-enoyl]oxy}-7-methyl-1-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-1h,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylate)