NP-MRD: Showing NP-Card for methyl (2e,5s,6s,7r,8r,10s,11s)-7-(acetyloxy)-11-[(2s,4s,6s,10r)-8-[(1r)-1-hydroxy-2-oxopropyl]-4,10-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-2,6,10-trimethyl-8,11-bis[(3-methylbutanoyl)oxy]-5-(propanoyloxy)undec-2-enoate (NP0166871)

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Record Information

Version

2.0

Created at

2022-09-03 02:19:16 UTC

Updated at

2022-09-03 02:19:16 UTC

NP-MRD ID

NP0166871

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (2e,5s,6s,7r,8r,10s,11s)-7-(acetyloxy)-11-[(2s,4s,6s,10r)-8-[(1r)-1-hydroxy-2-oxopropyl]-4,10-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-2,6,10-trimethyl-8,11-bis[(3-methylbutanoyl)oxy]-5-(propanoyloxy)undec-2-enoate

Description

Didemnaketal A belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. methyl (2e,5s,6s,7r,8r,10s,11s)-7-(acetyloxy)-11-[(2s,4s,6s,10r)-8-[(1r)-1-hydroxy-2-oxopropyl]-4,10-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-2,6,10-trimethyl-8,11-bis[(3-methylbutanoyl)oxy]-5-(propanoyloxy)undec-2-enoate was first documented in 2012 (PMID: 23011790). Based on a literature review very few articles have been published on Didemnaketal A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032204192D          

 58 59  0  0  1  0            999 V2000
   -1.1822   -7.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5586   -6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4940   -5.9175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0908   -5.6474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2467   -4.8373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0263   -4.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1822   -3.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9618   -3.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5854   -4.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1177   -2.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8972   -2.4069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4940   -2.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6499   -1.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3769   -4.2972    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2210   -3.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1565   -4.5672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3124   -5.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919   -5.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7156   -5.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -6.4575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7801   -4.0271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5596   -4.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1833   -3.7571    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0274   -2.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9628   -4.0271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1187   -4.8373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8983   -5.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5219   -4.5672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542   -5.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8338   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4574   -5.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9897   -6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5865   -3.4871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4306   -2.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542   -2.1368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8983   -1.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8338   -2.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9897   -3.2170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6133   -2.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3929   -2.9470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0165   -2.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5488   -3.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9251   -4.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0810   -5.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8940   -5.9108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8606   -5.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4842   -4.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0165   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1456   -4.0271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660   -3.7571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -3.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8446   -2.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0226   -3.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6887   -2.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0908   -1.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2467   -1.0567    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
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  2  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
 31 33  1  0  0  0  0
 34 26  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 44 50  1  0  0  0  0
 39 50  1  1  0  0  0
 39 51  1  0  0  0  0
 34 51  1  0  0  0  0
 22 52  1  6  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
M  END

     RDKit          3D

130131  0  0  0  0  0  0  0  0999 V2000
    5.5918   -4.3690    1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8807   -3.1248    0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0688   -1.9739    0.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2832   -2.1636    1.6850 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1311   -0.7204    0.2344 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3326    0.3379    0.7438 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2153    1.2836    1.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5816    2.4332    2.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546    3.6954    1.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0394    3.9458    0.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3109    4.8395    2.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3770    4.7287    3.3524 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7056    6.1327    2.2109 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1603    7.2988    2.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4811    0.9599   -0.2943 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5870    2.0844    0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9344    0.1251   -1.3812 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1378   -0.4097   -2.0736 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4558   -0.0410   -3.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719   -0.6137   -3.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7418    0.7596   -3.9622 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0331   -1.0209   -1.1695 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6911   -0.9397   -0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2801   -0.4448    0.6773 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9345   -1.1619    1.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2361   -0.5182    0.8564 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7985   -1.7562    0.7266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5045   -2.4410    1.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5839   -1.7836    2.7523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0851   -3.7868    1.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7701   -4.2979    2.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7944   -4.3978    3.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9933   -3.5171    3.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9412    0.4301   -0.0852 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3189    1.7676   -0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3253    2.7758   -0.6829 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6237    4.1258   -0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4477    2.7587    0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0835    1.3863    0.3820 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8983    1.2349    1.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8218    2.4132    1.8575 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6422    2.1074    3.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6726    2.5528    0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2977    1.5291   -0.3866 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9682    1.8779   -1.7315 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7521    0.8172   -2.6198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3831    2.2275   -1.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4027    1.4351   -2.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7333    3.1530   -0.9145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9836    1.3770   -0.6840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2733    0.3559    0.2210 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9388   -1.5462   -2.5532 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5178   -2.6881   -2.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1654   -3.3034   -2.0783 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4565   -3.2612   -4.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2026   -4.5440   -4.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6267   -5.5605   -3.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6920   -4.3871   -4.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4967   -4.7489    1.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2213   -5.1494    0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479   -4.1230    1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9551   -2.8428    0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7843   -3.2205   -0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6853   -0.1147    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7228    0.6948    2.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0749    1.6553    0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7798    2.3821    2.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8405    3.4647   -0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9912    3.5891    1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1651    5.0194    0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0990    7.1773    2.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6875    7.6304    3.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3290    8.1159    1.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3139    1.5781   -0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2915    2.0785    1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0240    3.1138   -0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947    2.1111   -0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5068    0.7919   -2.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2676   -1.1944   -3.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3324    0.1756   -4.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3509   -1.3527   -4.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6680   -1.8157   -0.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1665   -1.9723   -0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0873   -0.3788   -1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4860    0.5938    0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1193   -1.4810    2.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5581   -0.4881    2.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5722   -1.9868    1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280   -0.1338    1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3198   -4.4732    1.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8947   -3.6510    0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1100   -5.3471    2.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8584   -3.5033    4.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7794   -4.4959    3.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0470   -5.2767    4.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4748   -3.1355    2.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7574   -4.1479    3.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309032204192D          

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M  END
> <DATABASE_ID>
NP0166871

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(=O)O[C@@H](C\C=C(/C)C(=O)OC)[C@H](C)[C@@H](OC(C)=O)[C@@H](C[C@H](C)[C@H](OC(=O)CC(C)C)[C@@H]1C[C@H](C)C[C@]2(C[C@H](C)CC(O2)[C@@H](O)C(C)=O)O1)OC(=O)CC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C44H72O14/c1-14-37(47)54-33(16-15-28(8)43(51)52-13)30(10)42(53-32(12)46)35(55-38(48)17-24(2)3)21-29(9)41(56-39(49)18-25(4)5)36-20-27(7)23-44(58-36)22-26(6)19-34(57-44)40(50)31(11)45/h15,24-27,29-30,33-36,40-42,50H,14,16-23H2,1-13H3/b28-15+/t26-,27+,29+,30+,33+,34?,35-,36+,40+,41+,42-,44+/m1/s1

> <INCHI_KEY>
MDOBHPCVWZRBNM-RZIAZFARSA-N

> <FORMULA>
C44H72O14

> <MOLECULAR_WEIGHT>
825.046

> <EXACT_MASS>
824.492206998

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
89.64281451569549

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2E,5S,6S,7R,8R,10S,11S)-7-(acetyloxy)-11-[(2S,4S,6S,10R)-8-[(1R)-1-hydroxy-2-oxopropyl]-4,10-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-2,6,10-trimethyl-8,11-bis[(3-methylbutanoyl)oxy]-5-(propanoyloxy)undec-2-enoate

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
7.414474492333338

> <ALOGPS_LOGS>
-5.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.63788881926663

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.432887102620057

> <JCHEM_PKA_STRONGEST_BASIC>
-3.921645513828989

> <JCHEM_POLAR_SURFACE_AREA>
187.26

> <JCHEM_REFRACTIVITY>
213.77570000000009

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2E,5S,6S,7R,8R,10S,11S)-7-(acetyloxy)-11-[(2S,4S,6S,10R)-8-[(1R)-1-hydroxy-2-oxopropyl]-4,10-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-2,6,10-trimethyl-8,11-bis[(3-methylbutanoyl)oxy]-5-(propanoyloxy)undec-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.207 -14.070   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.043 -13.062   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.789 -11.046   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -0.170 -10.542   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.461  -9.030   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.916  -8.526   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.207  -7.013   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.662  -6.509   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.826  -7.517   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.953  -4.997   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.408  -4.493   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -2.789  -3.989   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.080  -2.477   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.704  -8.021   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.413  -6.509   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.159  -8.526   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.450 -10.038   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.905 -10.542   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.069  -9.534   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.196 -12.054   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.323  -7.517   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.778  -8.021   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.942  -7.013   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.651  -5.501   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.397  -7.517   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.688  -9.030   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.143  -9.534   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      10.308  -8.526   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       9.435 -11.046   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.890 -11.550   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.054 -10.542   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.181 -13.062   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.561  -6.509   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.270  -4.997   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.435  -3.989   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.143  -2.477   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.890  -4.493   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.181  -6.005   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.345  -4.997   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.800  -5.501   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.964  -4.493   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.091  -7.013   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.927  -8.021   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.218  -9.534   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      12.869 -11.034   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      14.673 -10.038   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      15.837  -9.030   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      14.964 -11.550   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      11.472  -7.517   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      10.017  -7.013   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       3.032  -6.005   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       1.577  -5.501   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       0.042  -5.632   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       1.286  -3.989   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -0.170  -3.485   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -1.334  -4.493   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -0.461  -1.972   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                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13                                                            
CONECT   15    6   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17   23   52                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   34                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   26   35   51                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   50   51                                             
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   50                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   44   39                                                       
CONECT   51   39   34                                                       
CONECT   52   22   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₄H₇₂O₁₄

Average Mass

825.0460 Da

Monoisotopic Mass

824.49221 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC(=O)O[C@@H](C\C=C(/C)C(=O)OC)[C@H](C)[C@@H](OC(C)=O)[C@@H](C[C@H](C)[C@H](OC(=O)CC(C)C)[C@@H]1C[C@H](C)C[C@]2(C[C@H](C)CC(O2)[C@@H](O)C(C)=O)O1)OC(=O)CC(C)C

InChI Identifier

InChI=1S/C44H72O14/c1-14-37(47)54-33(16-15-28(8)43(51)52-13)30(10)42(53-32(12)46)35(55-38(48)17-24(2)3)21-29(9)41(56-39(49)18-25(4)5)36-20-27(7)23-44(58-36)22-26(6)19-34(57-44)40(50)31(11)45/h15,24-27,29-30,33-36,40-42,50H,14,16-23H2,1-13H3/b28-15+/t26-,27+,29+,30+,33+,34?,35-,36+,40+,41+,42-,44+/m1/s1

InChI Key

MDOBHPCVWZRBNM-RZIAZFARSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpenoid
Pentacarboxylic acid or derivatives
Fatty alcohol ester
Ketal
Fatty acid ester
Fatty acyl
Oxane
Acyloin
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Alpha-hydroxy ketone
Secondary alcohol
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	4.34	ALOGPS
logS	-5.8	ALOGPS

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00039021

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

101177829

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang FM, Peng L, Li H, Ma AJ, Peng JB, Guo JJ, Yang D, Hou SH, Tu YQ, Kitching W: Total synthesis of the nominal didemnaketal A. Angew Chem Int Ed Engl. 2012 Oct 22;51(43):10846-50. doi: 10.1002/anie.201203406. Epub 2012 Sep 26. [PubMed:23011790 ]
LOTUS database [Link]

Showing NP-Card for methyl (2e,5s,6s,7r,8r,10s,11s)-7-(acetyloxy)-11-[(2s,4s,6s,10r)-8-[(1r)-1-hydroxy-2-oxopropyl]-4,10-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-2,6,10-trimethyl-8,11-bis[(3-methylbutanoyl)oxy]-5-(propanoyloxy)undec-2-enoate (NP0166871)

MOL for NP0166871 (methyl (2e,5s,6s,7r,8r,10s,11s)-7-(acetyloxy)-11-[(2s,4s,6s,10r)-8-[(1r)-1-hydroxy-2-oxopropyl]-4,10-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-2,6,10-trimethyl-8,11-bis[(3-methylbutanoyl)oxy]-5-(propanoyloxy)undec-2-enoate)

3D MOL for NP0166871 (methyl (2e,5s,6s,7r,8r,10s,11s)-7-(acetyloxy)-11-[(2s,4s,6s,10r)-8-[(1r)-1-hydroxy-2-oxopropyl]-4,10-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-2,6,10-trimethyl-8,11-bis[(3-methylbutanoyl)oxy]-5-(propanoyloxy)undec-2-enoate)

3D SDF for NP0166871 (methyl (2e,5s,6s,7r,8r,10s,11s)-7-(acetyloxy)-11-[(2s,4s,6s,10r)-8-[(1r)-1-hydroxy-2-oxopropyl]-4,10-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-2,6,10-trimethyl-8,11-bis[(3-methylbutanoyl)oxy]-5-(propanoyloxy)undec-2-enoate)

3D-SDF for NP0166871 (methyl (2e,5s,6s,7r,8r,10s,11s)-7-(acetyloxy)-11-[(2s,4s,6s,10r)-8-[(1r)-1-hydroxy-2-oxopropyl]-4,10-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-2,6,10-trimethyl-8,11-bis[(3-methylbutanoyl)oxy]-5-(propanoyloxy)undec-2-enoate)

PDB for NP0166871 (methyl (2e,5s,6s,7r,8r,10s,11s)-7-(acetyloxy)-11-[(2s,4s,6s,10r)-8-[(1r)-1-hydroxy-2-oxopropyl]-4,10-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-2,6,10-trimethyl-8,11-bis[(3-methylbutanoyl)oxy]-5-(propanoyloxy)undec-2-enoate)

3D PDB for NP0166871 (methyl (2e,5s,6s,7r,8r,10s,11s)-7-(acetyloxy)-11-[(2s,4s,6s,10r)-8-[(1r)-1-hydroxy-2-oxopropyl]-4,10-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-2,6,10-trimethyl-8,11-bis[(3-methylbutanoyl)oxy]-5-(propanoyloxy)undec-2-enoate)

SMILES for NP0166871 (methyl (2e,5s,6s,7r,8r,10s,11s)-7-(acetyloxy)-11-[(2s,4s,6s,10r)-8-[(1r)-1-hydroxy-2-oxopropyl]-4,10-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-2,6,10-trimethyl-8,11-bis[(3-methylbutanoyl)oxy]-5-(propanoyloxy)undec-2-enoate)

INCHI for NP0166871 (methyl (2e,5s,6s,7r,8r,10s,11s)-7-(acetyloxy)-11-[(2s,4s,6s,10r)-8-[(1r)-1-hydroxy-2-oxopropyl]-4,10-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-2,6,10-trimethyl-8,11-bis[(3-methylbutanoyl)oxy]-5-(propanoyloxy)undec-2-enoate)

Structure for NP0166871 (methyl (2e,5s,6s,7r,8r,10s,11s)-7-(acetyloxy)-11-[(2s,4s,6s,10r)-8-[(1r)-1-hydroxy-2-oxopropyl]-4,10-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-2,6,10-trimethyl-8,11-bis[(3-methylbutanoyl)oxy]-5-(propanoyloxy)undec-2-enoate)

3D Structure for NP0166871 (methyl (2e,5s,6s,7r,8r,10s,11s)-7-(acetyloxy)-11-[(2s,4s,6s,10r)-8-[(1r)-1-hydroxy-2-oxopropyl]-4,10-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-2,6,10-trimethyl-8,11-bis[(3-methylbutanoyl)oxy]-5-(propanoyloxy)undec-2-enoate)