NP-MRD: Showing NP-Card for 12-dehydroxyghalakinoside (NP0032407)

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Record Information

Version

2.0

Created at

2021-06-19 23:13:09 UTC

Updated at

2021-06-30 00:01:33 UTC

NP-MRD ID

NP0032407

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-dehydroxyghalakinoside

Provided By

JEOL Database JEOL Logo

Description

12-Dehydroxyghalakinoside belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety. 12-dehydroxyghalakinoside is found in Pergularia tomentosa. 12-dehydroxyghalakinoside was first documented in 2006 (PMID: 16989527). Based on a literature review very few articles have been published on 12-dehydroxyghalakinoside.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101133D          

 81 87  0  0  0  0            999 V2000
   -2.1391    3.8706    2.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5666    2.5114    2.7414 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2843    1.7459    3.1792 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4502    1.2318    2.0085 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2624    0.3066    1.0865 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5520    1.0317    0.5939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4021    0.1155   -0.3131 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6018   -0.5349   -1.4384 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3952   -1.2850   -0.8748 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6924   -2.1221   -1.9560 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4442   -2.9368   -1.3424 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1246   -3.6653   -2.3768 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1349   -4.5185   -1.7910 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5106   -5.5335   -1.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4609   -6.4429   -0.4362 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.9262   -2.8029   -1.8368 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678   -2.8317    0.0065 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7286   -1.2135    0.4796 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.4306    2.4524    1.1848 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4188    1.3951    3.9515 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.4568   -4.3858   -1.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9313   -1.3523   -1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3315   -1.8996    1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5700    1.5270   -1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5  4  1  0  0  0  0
  6 29  1  0  0  0  0
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  2 29  1  0  0  0  0
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M  END

     RDKit          3D

 81 87  0  0  0  0  0  0  0  0999 V2000
   -2.1391    3.8706    2.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5666    2.5114    2.7414 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2843    1.7459    3.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4502    1.2318    2.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4021    0.1155   -0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6018   -0.5349   -1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3952   -1.2850   -0.8748 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6924   -2.1221   -1.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4442   -2.9368   -1.3424 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1246   -3.6653   -2.3768 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3315   -1.8996    1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5122    0.3320   -1.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5700    1.5270   -1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5733    2.1063   -1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0701    1.8708    0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4016   -0.2112    2.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9766    0.1883    2.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4842    1.6476    3.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2528    0.7641    4.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8786    2.5456    4.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3998    4.7643    5.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1117    4.6090    2.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2467    3.6554    3.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
  6 29  1  0
  2  3  1  0
  3  4  1  0
  2 29  1  0
 14 13  1  0
 21 19  1  0
 21 13  1  0
 24 25  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33  2  1  0
 11 10  1  0
 33 34  1  0
 10  9  1  0
  2  1  1  6
 26 25  1  0
 29 30  1  6
 26  9  1  0
 26 27  1  6
 18 15  1  0
  9 53  1  1
 18 19  1  0
 24 67  1  6
 15 14  1  0
 21 22  1  6
 19 20  1  0
 21 23  1  0
 15 16  1  0
 26  5  1  0
 13 57  1  6
  9  8  1  0
 11 56  1  1
 34 39  1  0
  8  7  1  0
  7  6  1  0
  5  6  1  0
 13 12  1  0
 39 38  1  0
 38 36  1  0
 36 35  1  0
 35 34  2  0
 11 12  1  0
 36 37  2  0
 24 23  1  0
 27 28  1  0
 24 11  1  0
 16 17  1  0
 20 65  1  0
 18 62  1  0
 18 63  1  0
 15 58  1  6
 19 64  1  1
 10 54  1  0
 10 55  1  0
 25 68  1  0
 25 69  1  0
  8 51  1  0
  8 52  1  0
  7 49  1  0
  7 50  1  0
  5 47  1  1
  6 48  1  6
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 33 78  1  1
  1 40  1  0
  1 41  1  0
  1 42  1  0
 30 73  1  0
 27 70  1  0
 27 71  1  0
 22 66  1  0
 16 59  1  0
 16 60  1  0
 39 80  1  0
 39 81  1  0
 35 79  1  0
 28 72  1  0
 17 61  1  0
M  END


  Mrv1652306202101133D          

 81 87  0  0  0  0            999 V2000
   -2.1391    3.8706    2.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5666    2.5114    2.7414 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2843    1.7459    3.1792 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4502    1.2318    2.0085 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2624    0.3066    1.0865 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5520    1.0317    0.5939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4021    0.1155   -0.3131 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6018   -0.5349   -1.4384 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3952   -1.2850   -0.8748 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6924   -2.1221   -1.9560 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4442   -2.9368   -1.3424 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1246   -3.6653   -2.3768 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1349   -4.5185   -1.7910 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5106   -5.5335   -1.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4609   -6.4429   -0.4362 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6762   -7.5391    0.2984 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5236   -8.5553    0.8181 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4048   -5.6921    0.5105 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1286   -4.5672   -0.2245 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0669   -5.1483   -1.1436 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1442   -3.6444   -0.9722 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9262   -2.8029   -1.8368 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678   -2.8317    0.0065 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4399   -2.0333   -0.6011 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7286   -1.2135    0.4796 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4258   -0.3327   -0.0961 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1652    0.7598   -1.0435 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2850    1.4073   -0.4570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3936    1.6415    1.7544 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4306    2.4524    1.1848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0677    0.6178    2.6805 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4188    1.3951    3.9515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5061    2.6434    3.9938 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2956    3.9144    4.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1131    4.7848    5.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1069    5.8427    5.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2214    6.8029    5.7625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8775    5.5719    3.9392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4163    4.3654    3.3228 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4771    3.7514    1.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9840    4.4668    1.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6015    4.4667    2.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6586    2.3995    3.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5405    0.8909    3.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104    0.6969    2.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0515    2.0846    1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5882   -0.5380    1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2494    1.8782   -0.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8612   -0.6793    0.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2231    0.6821   -0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2913    0.2215   -2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2570   -1.2317   -1.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7919   -2.0117   -0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3204   -1.4999   -2.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4085   -2.8110   -2.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061   -3.6613   -0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6471   -4.9928   -2.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0378   -6.9136   -1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9701   -8.0116   -0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0758   -7.1201    1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9694   -8.1993    1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1400   -6.3865    0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8282   -5.2609    1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -3.9867    0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4568   -4.3858   -1.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3397   -2.5646   -2.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9313   -1.3523   -1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4764   -0.6103    1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3315   -1.8996    1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5122    0.3320   -1.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5700    1.5270   -1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5733    2.1063   -1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0701    1.8708    0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4016   -0.2112    2.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9766    0.1883    2.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4842    1.6476    3.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2528    0.7641    4.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8786    2.5456    4.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3998    4.7643    5.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1117    4.6090    2.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2467    3.6554    3.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6 29  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2 29  1  0  0  0  0
 14 13  1  0  0  0  0
 21 19  1  0  0  0  0
 21 13  1  0  0  0  0
 24 25  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33  2  1  0  0  0  0
 11 10  1  0  0  0  0
 33 34  1  0  0  0  0
 10  9  1  0  0  0  0
  2  1  1  6  0  0  0
 26 25  1  0  0  0  0
 29 30  1  6  0  0  0
 26  9  1  0  0  0  0
 26 27  1  6  0  0  0
 18 15  1  0  0  0  0
  9 53  1  1  0  0  0
 18 19  1  0  0  0  0
 24 67  1  6  0  0  0
 15 14  1  0  0  0  0
 21 22  1  6  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 15 16  1  0  0  0  0
 26  5  1  0  0  0  0
 13 57  1  6  0  0  0
  9  8  1  0  0  0  0
 11 56  1  1  0  0  0
 34 39  1  0  0  0  0
  8  7  1  0  0  0  0
  7  6  1  0  0  0  0
  5  6  1  0  0  0  0
 13 12  1  0  0  0  0
 39 38  1  0  0  0  0
 38 36  1  0  0  0  0
 36 35  1  0  0  0  0
 35 34  2  0  0  0  0
 11 12  1  0  0  0  0
 36 37  2  0  0  0  0
 24 23  1  0  0  0  0
 27 28  1  0  0  0  0
 24 11  1  0  0  0  0
 16 17  1  0  0  0  0
 20 65  1  0  0  0  0
 18 62  1  0  0  0  0
 18 63  1  0  0  0  0
 15 58  1  6  0  0  0
 19 64  1  1  0  0  0
 10 54  1  0  0  0  0
 10 55  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
  8 51  1  0  0  0  0
  8 52  1  0  0  0  0
  7 49  1  0  0  0  0
  7 50  1  0  0  0  0
  5 47  1  1  0  0  0
  6 48  1  6  0  0  0
  3 43  1  0  0  0  0
  3 44  1  0  0  0  0
  4 45  1  0  0  0  0
  4 46  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 33 78  1  1  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
 30 73  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 22 66  1  0  0  0  0
 16 59  1  0  0  0  0
 16 60  1  0  0  0  0
 39 80  1  0  0  0  0
 39 81  1  0  0  0  0
 35 79  1  0  0  0  0
 28 72  1  0  0  0  0
 17 61  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032407

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]2([H])O[C@]3([H])C([H])([H])[C@]4([H])C([H])([H])C([H])([H])[C@]5([H])[C@]([H])(C([H])([H])C([H])([H])[C@]6(C([H])([H])[H])[C@@]([H])(C7=C([H])C(=O)OC7([H])[H])C([H])([H])C([H])([H])[C@]56O[H])[C@@]4(C([H])([H])O[H])C([H])([H])[C@@]3([H])O[C@@]2(O[H])[C@]([H])(O[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H42O10/c1-26-6-4-19-20(28(26,34)7-5-18(26)15-8-24(33)36-13-15)3-2-16-9-21-22(11-27(16,19)14-31)39-29(35)23(32)10-17(12-30)37-25(29)38-21/h8,16-23,25,30-32,34-35H,2-7,9-14H2,1H3/t16-,17-,18+,19-,20+,21+,22+,23+,25-,26+,27+,28-,29-/m0/s1

> <INCHI_KEY>
HIFCBBCVEWARQA-KQERWQABSA-N

> <FORMULA>
C29H42O10

> <MOLECULAR_WEIGHT>
550.645

> <EXACT_MASS>
550.277797552

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
58.675410463759

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1S,3R,5S,7S,9R,10S,12R,14R,15S,18R,19R,22S,23R)-9,10,22-trihydroxy-7,14-bis(hydroxymethyl)-18-methyl-4,6,11-trioxahexacyclo[12.11.0.0^{3,12}.0^{5,10}.0^{15,23}.0^{18,22}]pentacosan-19-yl]-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
0.6031583893333332

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.46192481385641

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.18034725497146

> <JCHEM_PKA_STRONGEST_BASIC>
0.2421919135469477

> <JCHEM_POLAR_SURFACE_AREA>
155.14

> <JCHEM_REFRACTIVITY>
136.0502

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1S,3R,5S,7S,9R,10S,12R,14R,15S,18R,19R,22S,23R)-9,10,22-trihydroxy-7,14-bis(hydroxymethyl)-18-methyl-4,6,11-trioxahexacyclo[12.11.0.0^{3,12}.0^{5,10}.0^{15,23}.0^{18,22}]pentacosan-19-yl]-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 87  0  0  0  0  0  0  0  0999 V2000
   -2.1391    3.8706    2.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5666    2.5114    2.7414 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2843    1.7459    3.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4502    1.2318    2.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2624    0.3066    1.0865 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5520    1.0317    0.5939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4021    0.1155   -0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6018   -0.5349   -1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3952   -1.2850   -0.8748 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6924   -2.1221   -1.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4442   -2.9368   -1.3424 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1246   -3.6653   -2.3768 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1349   -4.5185   -1.7910 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5106   -5.5335   -1.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4609   -6.4429   -0.4362 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6762   -7.5391    0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236   -8.5553    0.8181 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2913    0.2215   -2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2570   -1.2317   -1.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7919   -2.0117   -0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3204   -1.4999   -2.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4085   -2.8110   -2.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061   -3.6613   -0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6471   -4.9928   -2.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7151   -3.9867    0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4568   -4.3858   -1.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3397   -2.5646   -2.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9313   -1.3523   -1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4764   -0.6103    1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3315   -1.8996    1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5122    0.3320   -1.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5700    1.5270   -1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5733    2.1063   -1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0701    1.8708    0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4016   -0.2112    2.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9766    0.1883    2.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4842    1.6476    3.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2528    0.7641    4.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8786    2.5456    4.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3998    4.7643    5.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1117    4.6090    2.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2467    3.6554    3.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
  6 29  1  0
  2  3  1  0
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 17 61  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.139   3.871   2.152  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.567   2.511   2.741  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.284   1.746   3.179  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.450   1.232   2.009  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.262   0.307   1.087  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.552   1.032   0.594  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.402   0.116  -0.313  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.602  -0.535  -1.438  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.395  -1.285  -0.875  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.692  -2.122  -1.956  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.444  -2.937  -1.342  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.125  -3.665  -2.377  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.135  -4.519  -1.791  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.511  -5.534  -1.003  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.461  -6.443  -0.436  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.676  -7.539   0.298  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.524  -8.555   0.818  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.405  -5.692   0.510  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.129  -4.567  -0.225  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.067  -5.148  -1.144  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.144  -3.644  -0.972  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.926  -2.803  -1.837  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.468  -2.832   0.007  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.440  -2.033  -0.601  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.729  -1.214   0.480  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.426  -0.333  -0.096  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.165   0.760  -1.044  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.285   1.407  -0.457  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.394   1.642   1.754  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.431   2.452   1.185  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.068   0.618   2.680  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.419   1.395   3.951  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.506   2.643   3.994  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.296   3.914   4.186  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.113   4.785   5.180  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.107   5.843   5.024  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.221   6.803   5.763  0.00  0.00           O+0
HETATM   38  O   UNK     0      -5.878   5.572   3.939  0.00  0.00           O+0
HETATM   39  C   UNK     0      -5.416   4.365   3.323  0.00  0.00           C+0
HETATM   40  H   UNK     0      -1.477   3.751   1.289  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.984   4.467   1.801  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.601   4.467   2.898  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.659   2.400   3.801  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.541   0.891   3.818  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.410   0.697   2.423  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.052   2.085   1.454  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.588  -0.538   1.711  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.249   1.878  -0.036  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.861  -0.679   0.287  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.223   0.682  -0.766  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.291   0.222  -2.168  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.257  -1.232  -1.976  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.792  -2.012  -0.148  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.320  -1.500  -2.778  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.409  -2.811  -2.423  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.006  -3.661  -0.643  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.647  -4.993  -2.637  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.038  -6.914  -1.243  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.970  -8.012  -0.393  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.076  -7.120   1.114  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.969  -8.199   1.605  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.140  -6.386   0.932  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.828  -5.261   1.338  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.715  -3.987   0.498  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.457  -4.386  -1.619  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.340  -2.565  -2.577  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.931  -1.352  -1.306  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.476  -0.610   1.007  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.332  -1.900   1.241  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.512   0.332  -1.987  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.570   1.527  -1.297  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.573   2.106  -1.070  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.070   1.871   0.739  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.402  -0.211   2.938  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.977   0.188   2.245  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.484   1.648   3.952  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.253   0.764   4.833  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.879   2.546   4.893  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.400   4.764   5.984  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.112   4.609   2.304  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.247   3.655   3.298  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    3   29   33    1                                             
CONECT    3    2    4   43   44                                             
CONECT    4    5    3   45   46                                             
CONECT    5    4   26    6   47                                             
CONECT    6   29    7    5   48                                             
CONECT    7    8    6   49   50                                             
CONECT    8    9    7   51   52                                             
CONECT    9   10   26   53    8                                             
CONECT   10   11    9   54   55                                             
CONECT   11   10   56   12   24                                             
CONECT   12   13   11                                                       
CONECT   13   14   21   57   12                                             
CONECT   14   13   15                                                       
CONECT   15   18   14   16   58                                             
CONECT   16   15   17   59   60                                             
CONECT   17   16   61                                                       
CONECT   18   15   19   62   63                                             
CONECT   19   21   18   20   64                                             
CONECT   20   19   65                                                       
CONECT   21   19   13   22   23                                             
CONECT   22   21   66                                                       
CONECT   23   21   24                                                       
CONECT   24   25   67   23   11                                             
CONECT   25   24   26   68   69                                             
CONECT   26   25    9   27    5                                             
CONECT   27   26   28   70   71                                             
CONECT   28   27   72                                                       
CONECT   29    6    2   31   30                                             
CONECT   30   29   73                                                       
CONECT   31   29   32   74   75                                             
CONECT   32   31   33   76   77                                             
CONECT   33   32    2   34   78                                             
CONECT   34   33   39   35                                                  
CONECT   35   36   34   79                                                  
CONECT   36   38   35   37                                                  
CONECT   37   36                                                            
CONECT   38   39   36                                                       
CONECT   39   34   38   80   81                                             
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    3                                                            
CONECT   44    3                                                            
CONECT   45    4                                                            
CONECT   46    4                                                            
CONECT   47    5                                                            
CONECT   48    6                                                            
CONECT   49    7                                                            
CONECT   50    7                                                            
CONECT   51    8                                                            
CONECT   52    8                                                            
CONECT   53    9                                                            
CONECT   54   10                                                            
CONECT   55   10                                                            
CONECT   56   11                                                            
CONECT   57   13                                                            
CONECT   58   15                                                            
CONECT   59   16                                                            
CONECT   60   16                                                            
CONECT   61   17                                                            
CONECT   62   18                                                            
CONECT   63   18                                                            
CONECT   64   19                                                            
CONECT   65   20                                                            
CONECT   66   22                                                            
CONECT   67   24                                                            
CONECT   68   25                                                            
CONECT   69   25                                                            
CONECT   70   27                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   30                                                            
CONECT   74   31                                                            
CONECT   75   31                                                            
CONECT   76   32                                                            
CONECT   77   32                                                            
CONECT   78   33                                                            
CONECT   79   35                                                            
CONECT   80   39                                                            
CONECT   81   39                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  174    0
END

RDKit          3D

81 87  0  0  0  0  0  0  0  0999 V2000
   -2.1391    3.8706    2.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₂O₁₀

Average Mass

550.6450 Da

Monoisotopic Mass

550.27780 Da

IUPAC Name

4-[(1S,3R,5S,7S,9R,10S,12R,14R,15S,18R,19R,22S,23R)-9,10,22-trihydroxy-7,14-bis(hydroxymethyl)-18-methyl-4,6,11-trioxahexacyclo[12.11.0.0^{3,12}.0^{5,10}.0^{15,23}.0^{18,22}]pentacosan-19-yl]-2,5-dihydrofuran-2-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]2([H])O[C@]3([H])C([H])([H])[C@]4([H])C([H])([H])C([H])([H])[C@]5([H])[C@]([H])(C([H])([H])C([H])([H])[C@]6(C([H])([H])[H])[C@@]([H])(C7=C([H])C(=O)OC7([H])[H])C([H])([H])C([H])([H])[C@]56O[H])[C@@]4(C([H])([H])O[H])C([H])([H])[C@@]3([H])O[C@@]2(O[H])[C@]([H])(O[H])C1([H])[H]

InChI Identifier

InChI=1S/C29H42O10/c1-26-6-4-19-20(28(26,34)7-5-18(26)15-8-24(33)36-13-15)3-2-16-9-21-22(11-27(16,19)14-31)39-29(35)23(32)10-17(12-30)37-25(29)38-21/h8,16-23,25,30-32,34-35H,2-7,9-14H2,1H3/t16-,17-,18+,19-,20+,21+,22+,23+,25-,26+,27+,28-,29-/m0/s1

InChI Key

HIFCBBCVEWARQA-KQERWQABSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Pergularia tomentosa	JEOL database	Hamed, A. I., et al, J. Nat. Prod. 69, 1319 (2006)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Cardenolide glycosides and derivatives

Alternative Parents

Substituents

Cardanolide-glycoside
19-hydroxysteroid
14-hydroxysteroid
Hydroxysteroid
Para-dioxane
2-furanone
Oxane
Cyclic alcohol
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Carboxylic acid ester
Hemiacetal
Secondary alcohol
Lactone
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Polyol
Monocarboxylic acid or derivatives
Primary alcohol
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
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	0.14	ALOGPS
logP	0.6	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	7.18	ChemAxon
pKa (Strongest Basic)	0.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	155.14 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	136.05 m³·mol⁻¹	ChemAxon
Polarizability	58.68 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

17245216

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16086567

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hamed AI, Plaza A, Balestrieri ML, Mahalel UA, Springuel IV, Oleszek W, Pizza C, Piacente S: Cardenolide glycosides from Pergularia tomentosa and their proapoptotic activity in Kaposi's sarcoma cells. J Nat Prod. 2006 Sep;69(9):1319-22. doi: 10.1021/np060228l. [PubMed:16989527 ]
Hamed, A. I., et al. (2006). Hamed, A. I., et al, J. Nat. Prod. 69, 1319 (2006) . J. Nat. Prod..

Showing NP-Card for 12-dehydroxyghalakinoside (NP0032407)

MOL for NP0032407 (12-dehydroxyghalakinoside)

3D MOL for NP0032407 (12-dehydroxyghalakinoside)

3D SDF for NP0032407 (12-dehydroxyghalakinoside)

3D-SDF for NP0032407 (12-dehydroxyghalakinoside)

PDB for NP0032407 (12-dehydroxyghalakinoside)

3D PDB for NP0032407 (12-dehydroxyghalakinoside)

SMILES for NP0032407 (12-dehydroxyghalakinoside)

INCHI for NP0032407 (12-dehydroxyghalakinoside)

Structure for NP0032407 (12-dehydroxyghalakinoside)

3D Structure for NP0032407 (12-dehydroxyghalakinoside)