NP-MRD: Showing NP-Card for Asprellic acid A (NP0085743)

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Record Information

Version

2.0

Created at

2022-04-29 06:13:22 UTC

Updated at

2022-04-29 06:13:22 UTC

NP-MRD ID

NP0085743

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Asprellic acid A

Description

Asprellic acid A, also known as asprellate a, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Asprellic acid A is found in Ilex asprella. Asprellic acid A was first documented in 1993 (PMID: 8133297). Based on a literature review very few articles have been published on asprellic acid A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292208132D          

 59 65  0  0  1  0            999 V2000
    3.8136   -3.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7321   -3.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -1.3480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4763   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    2.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    4.3677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    3.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9750   -0.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.3480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9513   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2205   -0.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1390   -1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0138   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6013   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0138   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6013   -4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0138   -5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6013   -6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763   -6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -7.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763   -4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8388   -2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7138   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4763   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2388   -2.7770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -2.7770    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 18 24  1  0  0  0  0
 15 25  2  0  0  0  0
 12 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 40 46  1  0  0  0  0
 37 47  2  0  0  0  0
 35 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 30 50  1  0  0  0  0
 50 51  1  1  0  0  0
 50 52  1  0  0  0  0
 26 52  1  0  0  0  0
 52 53  1  6  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 12 56  1  0  0  0  0
 56 57  1  0  0  0  0
  6 57  1  0  0  0  0
 57 58  1  1  0  0  0
 57 59  1  0  0  0  0
  2 59  1  0  0  0  0
M  END

     RDKit          3D

116122  0  0  0  0  0  0  0  0999 V2000
   -4.1407   -3.4268   -2.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1312   -4.3565   -1.2284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8624   -5.7447   -1.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4741   -4.4426   -0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8379   -3.2305    0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8162   -2.8557    1.2656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4139   -3.5207    2.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4933   -4.1474    2.4062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7377   -3.4228    3.6984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8379   -1.4005    1.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6246   -0.6757    1.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3743   -1.0019    1.1548 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7918   -0.7496   -0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2157    0.5914   -0.4787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6444    1.0615   -1.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6621    0.2565   -2.6268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0560    2.4611   -1.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4788    2.9925   -2.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8771    4.3847   -2.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8612    5.2676   -1.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2667    6.5985   -2.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6971    7.0769   -3.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1048    8.3973   -3.4697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7198    6.2012   -4.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3179    4.8986   -4.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3408   -2.4923    1.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3569   -3.0475    2.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1722   -2.2942    2.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629   -1.2539    1.6449 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4234   -0.6278    1.7072 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7800    0.0093    2.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4024   -1.7929    1.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8142   -1.3688    1.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0014   -0.3876    0.1985 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2038    0.3393    0.3879 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2806    0.2708   -0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1383   -0.5103   -1.4656 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5227    1.0226   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5386    0.9337   -1.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7939    1.6612   -0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7676    1.4317   -1.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9728    2.0660   -1.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2644    2.9459   -0.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4937    3.5758   -0.8431 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2935    3.1631    0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0544    2.5313    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9006    0.6155    0.0269 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2518    1.9679    0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7913    0.9021   -1.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5759    0.1876    0.4825 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6021    1.3282    0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4228   -3.9662   -3.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0927   -3.0090   -2.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7911   -2.5717   -2.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5989   -5.7288   -2.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9539   -6.1914   -1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7116   -6.4314   -1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2367   -4.5767   -1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5227   -5.3352    0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8613   -3.3761    0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9723   -2.3908   -0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9254   -4.0238    3.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6047   -1.1727    2.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3694   -0.9196    0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3738   -0.9645    3.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8342    0.3928    1.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1635   -0.9683   -1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7234   -1.3749   -0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0056    3.0815   -0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0567    6.5704   -5.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4606   -1.9394    3.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5157   -0.7066    3.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4964   -2.3451    2.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3479   -1.0830    2.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3381   -2.3403    0.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1567   -0.9701   -0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6041    1.6716    0.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3714    0.2493   -1.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5877    0.7338   -2.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7124    1.8709   -2.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1827    3.3909   -1.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5281    3.8665    0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3181    2.7230    0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3611    2.0714    0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0241    2.0510    1.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8311    2.7974    0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
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 54112  1  0
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  9 67  1  0
M  END


  Mrv1652304292208132D          

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   12.0138   -5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6013   -6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763   -6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3638   -5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7138   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4138   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 50  1  0  0  0  0
 50 51  1  1  0  0  0
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 26 52  1  0  0  0  0
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 55 56  2  0  0  0  0
 12 56  1  0  0  0  0
 56 57  1  0  0  0  0
  6 57  1  0  0  0  0
 57 58  1  1  0  0  0
 57 59  1  0  0  0  0
  2 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0085743

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(COC(=O)\C=C\C3=CC=C(O)C=C3)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](OC(=O)\C=C\C4=CC=C(O)C=C4)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C48H60O8/c1-43(2)25-26-47(42(53)54)27-28-48(30-55-40(51)19-11-31-7-13-33(49)14-8-31)35(36(47)29-43)17-18-38-45(5)23-22-39(44(3,4)37(45)21-24-46(38,48)6)56-41(52)20-12-32-9-15-34(50)16-10-32/h7-17,19-20,36-39,49-50H,18,21-30H2,1-6H3,(H,53,54)/b19-11+,20-12+/t36-,37-,38+,39-,45-,46+,47-,48-/m0/s1

> <INCHI_KEY>
YBOIBOWMTWFCEG-MVYRAAOISA-N

> <FORMULA>
C48H60O8

> <MOLECULAR_WEIGHT>
765.0

> <EXACT_MASS>
764.428818892

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
88.2169269844259

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aS,6aR,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6a-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-2,2,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
7.89

> <JCHEM_LOGP>
10.774713069333334

> <ALOGPS_LOGS>
-6.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.09761297321476

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.486443423125844

> <JCHEM_PKA_STRONGEST_BASIC>
-5.954731054397063

> <JCHEM_POLAR_SURFACE_AREA>
130.36

> <JCHEM_REFRACTIVITY>
218.4964

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4aS,6aR,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6a-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       7.119  -5.710   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.566  -5.184   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.833  -6.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.796  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.566  -2.516   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.106  -2.516   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -1.183   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.796  -1.183   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      10.106   0.151   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      10.876  -1.183   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.416  -1.183   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.186  -2.516   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.956  -1.183   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.186   0.151   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      13.956   1.485   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.186   2.818   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.646   2.818   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.876   4.152   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336   4.152   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.566   5.486   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336   6.819   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.566   8.153   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.876   6.819   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.646   5.486   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      15.496   1.485   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      14.726  -2.516   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.887  -0.985   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.496  -1.183   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.036  -1.183   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.806  -2.516   0.000  0.00  0.00           C+0
HETATM   31  H   UNK     0      18.576  -3.850   0.000  0.00  0.00           H+0
HETATM   32  C   UNK     0      19.346  -2.516   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.078  -1.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      20.793  -1.990   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.116  -3.850   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      21.656  -3.850   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      22.426  -5.184   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      21.656  -6.517   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      22.426  -7.851   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      21.656  -9.185   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      22.426 -10.518   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      21.656 -11.852   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      20.116 -11.852   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      19.346 -13.186   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      19.346 -10.518   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      20.116  -9.185   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      23.966  -5.184   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      19.346  -5.184   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      17.806  -5.184   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      17.036  -3.850   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      16.266  -5.184   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      15.496  -3.850   0.000  0.00  0.00           C+0
HETATM   53  H   UNK     0      13.956  -3.850   0.000  0.00  0.00           H+0
HETATM   54  C   UNK     0      14.726  -5.184   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      13.186  -5.184   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      12.416  -3.850   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      10.876  -3.850   0.000  0.00  0.00           C+0
HETATM   58  H   UNK     0      11.646  -5.184   0.000  0.00  0.00           H+0
HETATM   59  C   UNK     0      10.106  -5.184   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   59                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10   57                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   26   56                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   25                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   18                                                       
CONECT   25   15                                                            
CONECT   26   12   27   28   52                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32   50                                             
CONECT   31   30                                                            
CONECT   32   30   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32   36   48                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   47                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   46                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   40                                                       
CONECT   47   37                                                            
CONECT   48   35   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   30   51   52                                             
CONECT   51   50                                                            
CONECT   52   50   26   53   54                                             
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   12   57                                                  
CONECT   57   56    6   58   59                                             
CONECT   58   57                                                            
CONECT   59   57    2                                                       
MASTER        0    0    0    0    0    0    0    0   59    0  130    0
END

View in JSmol

Synonyms

Value	Source
3,27-Di-O-trans-p-coumaroyl-3beta,27-dihydroxy-olean-12-en-28-Oic acid	ChEBI
3,27-Di-O-trans-p-coumaroyl-3b,27-dihydroxy-olean-12-en-28-Oate	Generator
3,27-Di-O-trans-p-coumaroyl-3b,27-dihydroxy-olean-12-en-28-Oic acid	Generator
3,27-Di-O-trans-p-coumaroyl-3beta,27-dihydroxy-olean-12-en-28-Oate	Generator
3,27-Di-O-trans-p-coumaroyl-3β,27-dihydroxy-olean-12-en-28-Oate	Generator
3,27-Di-O-trans-p-coumaroyl-3β,27-dihydroxy-olean-12-en-28-Oic acid	Generator
Asprellate a	Generator
3,27-Di-O-p-coumaroyloxyolean-12-en-28-Oic acid	MeSH
Asprellic acid b	MeSH
Asprellic acid C	MeSH

Chemical Formula

C₄₈H₆₀O₈

Average Mass

765.0000 Da

Monoisotopic Mass

764.42882 Da

IUPAC Name

(4aS,6aR,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6a-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-2,2,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

(4aS,6aR,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6a-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(COC(=O)\C=C\C3=CC=C(O)C=C3)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](OC(=O)\C=C\C4=CC=C(O)C=C4)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O

InChI Identifier

InChI=1S/C48H60O8/c1-43(2)25-26-47(42(53)54)27-28-48(30-55-40(51)19-11-31-7-13-33(49)14-8-31)35(36(47)29-43)17-18-38-45(5)23-22-39(44(3,4)37(45)21-24-46(38,48)6)56-41(52)20-12-32-9-15-34(50)16-10-32/h7-17,19-20,36-39,49-50H,18,21-30H2,1-6H3,(H,53,54)/b19-11+,20-12+/t36-,37-,38+,39-,45-,46+,47-,48-/m0/s1

InChI Key

YBOIBOWMTWFCEG-MVYRAAOISA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Ilex asprella	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Coumaric acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Tricarboxylic acid or derivatives
Styrene
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Fatty acyl
Monocyclic benzene moiety
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

diester (CHEBI:65455 )
monocarboxylic acid (CHEBI:65455 )
pentacyclic triterpenoid (CHEBI:65455 )

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	7.89	ALOGPS
logP	10.77	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	4.49	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130.36 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	218.5 m³·mol⁻¹	ChemAxon
Polarizability	88.22 Å³	ChemAxon
Number of Rings	7	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

C00055723

Chemspider ID

4948215

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6444290

PDB ID

Not Available

ChEBI ID

65455

Good Scents ID

Not Available

References

General References

Kashiwada Y, Zhang DC, Chen YP, Cheng CM, Chen HT, Chang HC, Chang JJ, Lee KH: Antitumor agents, 145. Cytotoxic asprellic acids A and C and asprellic acid B. new p-coumaroyl triterpenes, from Ilex asprella. J Nat Prod. 1993 Dec;56(12):2077-82. doi: 10.1021/np50102a008. [PubMed:8133297 ]

Showing NP-Card for Asprellic acid A (NP0085743)

MOL for NP0085743 (Asprellic acid A)

3D MOL for NP0085743 (Asprellic acid A)

3D SDF for NP0085743 (Asprellic acid A)

3D-SDF for NP0085743 (Asprellic acid A)

PDB for NP0085743 (Asprellic acid A)

3D PDB for NP0085743 (Asprellic acid A)

SMILES for NP0085743 (Asprellic acid A)

INCHI for NP0085743 (Asprellic acid A)

Structure for NP0085743 (Asprellic acid A)

3D Structure for NP0085743 (Asprellic acid A)