NP-MRD: Showing NP-Card for 4-methoxy-1-(6-methoxy-6-methylhept-4-en-2-yl)-3a,6,6,11a-tetramethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthrene-9b-carbaldehyde (NP0230515)

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Record Information

Version

2.0

Created at

2022-09-06 10:59:19 UTC

Updated at

2022-09-06 10:59:20 UTC

NP-MRD ID

NP0230515

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-methoxy-1-(6-methoxy-6-methylhept-4-en-2-yl)-3a,6,6,11a-tetramethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthrene-9b-carbaldehyde

Description

9-Methoxy-14-(6-methoxy-6-methylhept-4-en-2-yl)-6,6,11,15-tetramethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-ene-1-carbaldehyde belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. 4-methoxy-1-(6-methoxy-6-methylhept-4-en-2-yl)-3a,6,6,11a-tetramethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthrene-9b-carbaldehyde is found in Momordica charantia. 9-Methoxy-14-(6-methoxy-6-methylhept-4-en-2-yl)-6,6,11,15-tetramethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-ene-1-carbaldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004151519232D          

 47 51  0  0  0  0            999 V2000
    3.9342   -3.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1220   -3.8094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -3.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -3.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -2.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266   -1.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -1.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -2.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098   -2.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901   -3.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582   -3.7596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9385   -4.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067   -5.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6870   -5.9421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7507   -4.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310   -5.4566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825   -4.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946   -4.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022   -3.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340   -2.6434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1776   -3.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5510   -3.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -1.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168   -2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826   -2.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850   -3.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705   -2.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830   -0.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -0.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347   -0.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411    0.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5924   -0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2897    0.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4474    0.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2647    0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -1.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872   -0.3654    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  1  0  0  0  0
  4  5  2  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
  9 22  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  6 25  1  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
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
  3 35  1  0  0  0  0
 25 35  1  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 39 38  1  4  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 25 46  1  0  0  0  0
 46 47  2  0  0  0  0
M  END

     RDKit          3D

109113  0  0  0  0  0  0  0  0999 V2000
   -0.5423    0.6684   -4.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9041    0.7660   -3.0583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5326   -0.3627   -2.2838 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8306   -0.9691   -1.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3724   -0.6856   -0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427    0.2356    0.1901 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2778    0.1901    1.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7303    0.4417    1.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4698   -0.1228    0.2997 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7327   -0.5840    0.6715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7418    0.1185    0.0176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3109    0.9286    1.0488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2641    1.7822    0.4938 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6824    2.7094    1.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5811    3.4151    2.1138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4432    0.9269    0.1101 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8437    1.2765   -1.1720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0887   -0.5460    0.1627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8497   -0.9108    1.4908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7772   -0.7648   -0.5866 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9380   -0.6091   -1.9525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6943   -1.2547   -0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6167   -2.4554    0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3573   -1.7451   -1.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1985   -0.2525    0.2209 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0672   -1.9003    1.8339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6305    0.5479    1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0657    0.0352    1.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6499    0.0996   -0.1702 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9372    1.5483   -0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8518   -0.6618   -0.5212 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2118   -0.2631    0.0121 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1605   -1.2916   -0.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5618   -0.2632    2.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2722   -0.2867    0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7425    1.6017    0.2102 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3665    2.1765   -0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5098   -0.1044   -2.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248   -0.5274   -1.2305 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.7023    1.2828   -0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2294    0.0422    2.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9189    1.5414    1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5984    0.6687   -0.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8779    2.3779   -0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4783    3.3693    1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7976   -2.7033   -1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
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 46106  1  0
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 46108  1  0
 47109  1  1
 33 85  1  1
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 37 92  1  0
 39 93  1  0
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 40 96  1  0
 40 97  1  0
 40 98  1  0
 42 99  1  0
 42100  1  0
 42101  1  0
 26 76  1  0
M  END


  Mrv1533004151519232D          

 47 51  0  0  0  0            999 V2000
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   -0.6870   -5.9421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7507   -4.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2825   -4.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946   -4.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5340   -2.6434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1776   -3.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5510   -3.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -1.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168   -2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826   -2.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850   -3.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705   -2.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830   -0.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -0.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347   -0.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411    0.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5924   -0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2897    0.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4474    0.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2647    0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -1.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872   -0.3654    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  1  0  0  0  0
  4  5  2  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
  9 22  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  6 25  1  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
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
  3 35  1  0  0  0  0
 25 35  1  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 39 38  1  4  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 25 46  1  0  0  0  0
 46 47  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0230515

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C=C2C(CCC(OC3OC(CO)C(O)C(O)C3O)C2(C)C)C2(CCC3(C)C(CCC3(C)C12)C(C)CC=CC(C)(C)OC)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H62O9/c1-22(11-10-15-34(2,3)45-9)23-14-16-37(7)32-26(44-8)19-25-24(38(32,21-40)18-17-36(23,37)6)12-13-28(35(25,4)5)47-33-31(43)30(42)29(41)27(20-39)46-33/h10,15,19,21-24,26-33,39,41-43H,11-14,16-18,20H2,1-9H3

> <INCHI_KEY>
CHJLMGVNNACJNJ-UHFFFAOYSA-N

> <FORMULA>
C38H62O9

> <MOLECULAR_WEIGHT>
662.905

> <EXACT_MASS>
662.439383576

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
75.4188590605096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-methoxy-14-(6-methoxy-6-methylhept-4-en-2-yl)-6,6,11,15-tetramethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-1-carbaldehyde

> <ALOGPS_LOGP>
4.72

> <JCHEM_LOGP>
3.874417316666665

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200079362105104

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210533817574717

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835453940525

> <JCHEM_POLAR_SURFACE_AREA>
134.91000000000003

> <JCHEM_REFRACTIVITY>
180.906

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-methoxy-14-(6-methoxy-6-methylhept-4-en-2-yl)-6,6,11,15-tetramethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-1-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0       7.344  -6.840   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.828  -7.111   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.835  -5.934   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.319  -6.205   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.326  -5.027   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.850  -3.579   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.857  -2.402   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.341  -2.673   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.182  -4.121   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.698  -4.392   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.221  -5.841   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.229  -7.018   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.752  -8.466   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.759  -9.644   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.282 -11.092   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.268  -8.737   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.791 -10.186   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.261  -7.560   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.777  -7.831   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.737  -6.112   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.730  -4.934   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.810  -5.298   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.332  -6.332   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.028  -6.823   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.366  -3.308   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.889  -1.859   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.405  -1.588   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.398  -2.766   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.069  -1.380   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.937  -2.816   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.365  -4.295   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.090  -5.159   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.874  -4.214   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.505  -5.709   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.358  -4.485   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.882  -1.600   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.302  -0.173   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.407  -1.811   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.353  -0.595   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.878  -0.805   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.823   0.410   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.039  -0.535   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.608   1.356   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      15.769   1.626   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      17.294   1.416   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.373  -2.131   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       3.896  -0.682   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   35                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   22                                                  
CONECT    6    5    7   25                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   22                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   11   21                                                  
CONECT   21   20                                                            
CONECT   22    9    5   23   24                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25    6   26   35   46                                             
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30   33                                             
CONECT   29   28                                                            
CONECT   30   28   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28   34   35                                             
CONECT   34   33                                                            
CONECT   35   33    3   25                                                  
CONECT   36   30   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43   44                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   41   45                                                       
CONECT   45   44                                                            
CONECT   46   25   47                                                       
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₆₂O₉

Average Mass

662.9050 Da

Monoisotopic Mass

662.43938 Da

IUPAC Name

9-methoxy-14-(6-methoxy-6-methylhept-4-en-2-yl)-6,6,11,15-tetramethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-1-carbaldehyde

Traditional Name

9-methoxy-14-(6-methoxy-6-methylhept-4-en-2-yl)-6,6,11,15-tetramethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-1-carbaldehyde

CAS Registry Number

Not Available

SMILES

COC1C=C2C(CCC(OC3OC(CO)C(O)C(O)C3O)C2(C)C)C2(CCC3(C)C(CCC3(C)C12)C(C)CC=CC(C)(C)OC)C=O

InChI Identifier

InChI=1S/C38H62O9/c1-22(11-10-15-34(2,3)45-9)23-14-16-37(7)32-26(44-8)19-25-24(38(32,21-40)18-17-36(23,37)6)12-13-28(35(25,4)5)47-33-31(43)30(42)29(41)27(20-39)46-33/h10,15,19,21-24,26-33,39,41-43H,11-14,16-18,20H2,1-9H3

InChI Key

CHJLMGVNNACJNJ-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
Momordica charantia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Cucurbitacin glycosides

Alternative Parents

Substituents

Cucurbitacin glycoside skeleton
Cucurbitacin skeleton
Triterpenoid
19-oxosteroid
Oxosteroid
Delta-5-steroid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Monosaccharide
Secondary alcohol
Polyol
Organoheterocyclic compound
Dialkyl ether
Oxacycle
Acetal
Ether
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aldehyde
Primary alcohol
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	4.72	ALOGPS
logP	3.87	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	134.91 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	180.91 m³·mol⁻¹	ChemAxon
Polarizability	75.42 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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

74071278

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-methoxy-1-(6-methoxy-6-methylhept-4-en-2-yl)-3a,6,6,11a-tetramethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthrene-9b-carbaldehyde (NP0230515)

MOL for NP0230515 (4-methoxy-1-(6-methoxy-6-methylhept-4-en-2-yl)-3a,6,6,11a-tetramethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthrene-9b-carbaldehyde)

3D MOL for NP0230515 (4-methoxy-1-(6-methoxy-6-methylhept-4-en-2-yl)-3a,6,6,11a-tetramethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthrene-9b-carbaldehyde)

3D SDF for NP0230515 (4-methoxy-1-(6-methoxy-6-methylhept-4-en-2-yl)-3a,6,6,11a-tetramethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthrene-9b-carbaldehyde)

3D-SDF for NP0230515 (4-methoxy-1-(6-methoxy-6-methylhept-4-en-2-yl)-3a,6,6,11a-tetramethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthrene-9b-carbaldehyde)

PDB for NP0230515 (4-methoxy-1-(6-methoxy-6-methylhept-4-en-2-yl)-3a,6,6,11a-tetramethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthrene-9b-carbaldehyde)

3D PDB for NP0230515 (4-methoxy-1-(6-methoxy-6-methylhept-4-en-2-yl)-3a,6,6,11a-tetramethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthrene-9b-carbaldehyde)

SMILES for NP0230515 (4-methoxy-1-(6-methoxy-6-methylhept-4-en-2-yl)-3a,6,6,11a-tetramethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthrene-9b-carbaldehyde)

INCHI for NP0230515 (4-methoxy-1-(6-methoxy-6-methylhept-4-en-2-yl)-3a,6,6,11a-tetramethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthrene-9b-carbaldehyde)

Structure for NP0230515 (4-methoxy-1-(6-methoxy-6-methylhept-4-en-2-yl)-3a,6,6,11a-tetramethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthrene-9b-carbaldehyde)

3D Structure for NP0230515 (4-methoxy-1-(6-methoxy-6-methylhept-4-en-2-yl)-3a,6,6,11a-tetramethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthrene-9b-carbaldehyde)