NP-MRD: Showing NP-Card for (1r,3as,3br,5ar,7s,9ar,9bs,11ar)-7-{[(3s,4s,6s)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-2,3a-dihydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-tetradecahydrocyclopenta[a]phenanthrene-9a-carbaldehyde (NP0214172)

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Record Information

Version

2.0

Created at

2022-09-05 13:23:50 UTC

Updated at

2022-09-05 13:23:50 UTC

NP-MRD ID

NP0214172

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3as,3br,5ar,7s,9ar,9bs,11ar)-7-{[(3s,4s,6s)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-2,3a-dihydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-tetradecahydrocyclopenta[a]phenanthrene-9a-carbaldehyde

Description

99520-71-5 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. (1r,3as,3br,5ar,7s,9ar,9bs,11ar)-7-{[(3s,4s,6s)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-2,3a-dihydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-tetradecahydrocyclopenta[a]phenanthrene-9a-carbaldehyde is found in Adonis vernalis. Based on a literature review very few articles have been published on 99520-71-5.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052215232D          

 48 54  0  0  1  0            999 V2000
   -3.0946   -4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825   -4.0500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0022   -3.2741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901   -3.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098   -2.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -2.2077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1827   -1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -1.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266   -1.9173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8069   -1.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2751   -0.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.7721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6190   -0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -1.4816    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3228   -0.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -1.5084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2939   -0.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646   -0.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7474    0.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7742    1.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3987   -0.1080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1184   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168   -2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7927   -2.5812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826   -2.2576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4850   -3.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705   -2.4028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5902   -3.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -3.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -2.6932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4342   -2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582   -3.7596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1539   -3.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9385   -4.5355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4067   -5.1662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7507   -4.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310   -5.4566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8431   -5.6018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3749   -4.9711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1870   -5.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4673   -5.8923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2794   -6.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9355   -6.5230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2158   -7.2989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1234   -6.3778    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5916   -7.0085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  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  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 15 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 12 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 32 31  1  6  0  0  0
  9 32  1  0  0  0  0
 32 33  1  0  0  0  0
  6 33  1  0  0  0  0
  4 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
  2 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 39  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
 40 47  1  0  0  0  0
 47 48  1  6  0  0  0
M  END

     RDKit          3D

 98104  0  0  0  0  0  0  0  0999 V2000
    4.6305   -0.6583   -1.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9530   -1.5920   -0.2399 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -7.3119    2.1728    0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6661    3.8584   -0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3541    4.5814   -0.9616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4741    4.0335    1.1356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6611    3.0349    1.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9582   -0.0269    1.6318 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1187    0.4282    2.9201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6984   -0.9181    1.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5514   -1.0555    0.0852 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2929   -2.2350   -0.1828 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5918    1.1826   -0.8329 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1756    1.4172   -2.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
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 38  2  1  0
 47 40  1  0
 33  6  1  0
 12  9  1  0
 27 15  1  0
 23 18  1  0
 27 29  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  6
  4 53  1  1
  6 54  1  1
  7 55  1  0
  7 56  1  0
  8 57  1  0
  8 58  1  0
 10 59  1  0
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 12 60  1  1
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 16 66  1  0
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 17 68  1  1
 24 72  1  6
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 23 71  1  0
 33 83  1  0
 33 84  1  0
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 35 86  1  0
 36 87  1  1
 37 88  1  0
 38 89  1  1
 40 90  1  1
 42 91  1  0
 42 92  1  0
 43 93  1  6
 44 94  1  0
 45 95  1  1
 46 96  1  0
 47 97  1  6
 48 98  1  0
M  END


  Mrv1652309052215232D          

 48 54  0  0  1  0            999 V2000
   -3.0946   -4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825   -4.0500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0022   -3.2741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901   -3.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098   -2.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -2.2077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1827   -1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -1.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266   -1.9173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8069   -1.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2751   -0.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.7721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6190   -0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -1.4816    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3228   -0.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -1.5084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2939   -0.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646   -0.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7474    0.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7742    1.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3987   -0.1080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1184   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168   -2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7927   -2.5812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826   -2.2576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4850   -3.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705   -2.4028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5902   -3.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -3.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -2.6932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4342   -2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582   -3.7596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1539   -3.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9385   -4.5355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4067   -5.1662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7507   -4.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310   -5.4566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8431   -5.6018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3749   -4.9711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1870   -5.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4673   -5.8923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2794   -6.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9355   -6.5230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2158   -7.2989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1234   -6.3778    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5916   -7.0085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  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  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 15 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 12 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 32 31  1  6  0  0  0
  9 32  1  0  0  0  0
 32 33  1  0  0  0  0
  6 33  1  0  0  0  0
  4 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
  2 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 39  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
 40 47  1  0  0  0  0
 47 48  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0214172

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1OC(O[C@H]2CC[C@@]3(C=O)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](C(O)C[C@]43O)C3=CC(=O)OC3)C2)[C@@H](O)[C@H](O)C1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H50O14/c1-15-29(48-30-27(41)25(39)22(37)13-45-30)26(40)28(42)31(46-15)47-18-5-8-33(14-35)17(10-18)3-4-20-19(33)6-7-32(2)24(16-9-23(38)44-12-16)21(36)11-34(20,32)43/h9,14-15,17-22,24-31,36-37,39-43H,3-8,10-13H2,1-2H3/t15-,17+,18-,19-,20+,21?,22+,24-,25-,26-,27+,28-,29?,30-,31?,32+,33+,34-/m0/s1

> <INCHI_KEY>
IFSDGXNUNOPLOD-YKTHIYPLSA-N

> <FORMULA>
C34H50O14

> <MOLECULAR_WEIGHT>
682.76

> <EXACT_MASS>
682.32005629

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
70.25019221451173

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,7R,10R,11S,14R,15R)-5-{[(3S,4S,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-11,13-dihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-2-carbaldehyde

> <JCHEM_LOGP>
-1.1455542519999984

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.956280276961028

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.83102235923444

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9014291586825642

> <JCHEM_POLAR_SURFACE_AREA>
221.89999999999995

> <JCHEM_REFRACTIVITY>
163.3017

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,7R,10R,11S,14R,15R)-5-{[(3S,4S,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-11,13-dihydroxy-15-methyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-2-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.777  -7.831   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.261  -7.560   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.737  -6.112   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.221  -5.841   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.698  -4.392   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.182  -4.121   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.341  -2.673   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.857  -2.402   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.850  -3.579   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.373  -2.131   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.380  -0.953   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.366  -3.308   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.889  -1.859   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.405  -1.588   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.398  -2.766   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.069  -1.380   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.937  -2.816   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.882  -1.600   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.454  -0.121   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.728   0.744   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.779   2.283   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      11.944  -0.202   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      11.421  -1.650   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.365  -4.295   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.813  -4.818   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.090  -5.159   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.874  -4.214   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.505  -5.709   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.358  -4.485   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.835  -5.934   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.319  -6.205   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.326  -5.027   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.810  -5.298   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.229  -7.018   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.287  -6.747   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.752  -8.466   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.759  -9.644   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.268  -8.737   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.791 -10.186   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -5.307 -10.457   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -6.300  -9.279   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -7.816  -9.551   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.339 -10.999   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -9.855 -11.270   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -7.346 -12.176   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -7.869 -13.625   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -5.830 -11.905   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -4.838 -13.082   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   38                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   34                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   33                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12   32                                             
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   29                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   27                                             
CONECT   16   15                                                            
CONECT   17   15   18   24                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   18                                                       
CONECT   24   17   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   15   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   12   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31    9   33                                                  
CONECT   33   32    6                                                       
CONECT   34    4   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36    2   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   47                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   40   48                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₅₀O₁₄

Average Mass

682.7600 Da

Monoisotopic Mass

682.32006 Da

IUPAC Name

(1S,2R,5S,7R,10R,11S,14R,15R)-5-{[(3S,4S,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-11,13-dihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-2-carbaldehyde

Traditional Name

(1S,2R,5S,7R,10R,11S,14R,15R)-5-{[(3S,4S,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-11,13-dihydroxy-15-methyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-2-carbaldehyde

CAS Registry Number

Not Available

SMILES

C[C@@H]1OC(O[C@H]2CC[C@@]3(C=O)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](C(O)C[C@]43O)C3=CC(=O)OC3)C2)[C@@H](O)[C@H](O)C1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C34H50O14/c1-15-29(48-30-27(41)25(39)22(37)13-45-30)26(40)28(42)31(46-15)47-18-5-8-33(14-35)17(10-18)3-4-20-19(33)6-7-32(2)24(16-9-23(38)44-12-16)21(36)11-34(20,32)43/h9,14-15,17-22,24-31,36-37,39-43H,3-8,10-13H2,1-2H3/t15-,17+,18-,19-,20+,21?,22+,24-,25-,26-,27+,28-,29?,30-,31?,32+,33+,34-/m0/s1

InChI Key

IFSDGXNUNOPLOD-YKTHIYPLSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Adonis vernalis	LOTUS Database	35616633

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
Steroidal glycoside
19-oxosteroid
16-hydroxysteroid
Oxosteroid
Hydroxysteroid
14-hydroxysteroid
O-glycosyl compound
Glycosyl compound
Disaccharide
Oxane
2-furanone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Dihydrofuran
Cyclic alcohol
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
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	-1.1	ChemAxon
pKa (Strongest Acidic)	6.83	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	221.9 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	163.3 m³·mol⁻¹	ChemAxon
Polarizability	70.25 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

Not Available

Chemspider ID

163904

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

188582

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3as,3br,5ar,7s,9ar,9bs,11ar)-7-{[(3s,4s,6s)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-2,3a-dihydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-tetradecahydrocyclopenta[a]phenanthrene-9a-carbaldehyde (NP0214172)

MOL for NP0214172 ((1r,3as,3br,5ar,7s,9ar,9bs,11ar)-7-{[(3s,4s,6s)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-2,3a-dihydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-tetradecahydrocyclopenta[a]phenanthrene-9a-carbaldehyde)

3D MOL for NP0214172 ((1r,3as,3br,5ar,7s,9ar,9bs,11ar)-7-{[(3s,4s,6s)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-2,3a-dihydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-tetradecahydrocyclopenta[a]phenanthrene-9a-carbaldehyde)

3D SDF for NP0214172 ((1r,3as,3br,5ar,7s,9ar,9bs,11ar)-7-{[(3s,4s,6s)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-2,3a-dihydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-tetradecahydrocyclopenta[a]phenanthrene-9a-carbaldehyde)

3D-SDF for NP0214172 ((1r,3as,3br,5ar,7s,9ar,9bs,11ar)-7-{[(3s,4s,6s)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-2,3a-dihydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-tetradecahydrocyclopenta[a]phenanthrene-9a-carbaldehyde)

PDB for NP0214172 ((1r,3as,3br,5ar,7s,9ar,9bs,11ar)-7-{[(3s,4s,6s)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-2,3a-dihydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-tetradecahydrocyclopenta[a]phenanthrene-9a-carbaldehyde)

3D PDB for NP0214172 ((1r,3as,3br,5ar,7s,9ar,9bs,11ar)-7-{[(3s,4s,6s)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-2,3a-dihydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-tetradecahydrocyclopenta[a]phenanthrene-9a-carbaldehyde)

SMILES for NP0214172 ((1r,3as,3br,5ar,7s,9ar,9bs,11ar)-7-{[(3s,4s,6s)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-2,3a-dihydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-tetradecahydrocyclopenta[a]phenanthrene-9a-carbaldehyde)

INCHI for NP0214172 ((1r,3as,3br,5ar,7s,9ar,9bs,11ar)-7-{[(3s,4s,6s)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-2,3a-dihydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-tetradecahydrocyclopenta[a]phenanthrene-9a-carbaldehyde)

Structure for NP0214172 ((1r,3as,3br,5ar,7s,9ar,9bs,11ar)-7-{[(3s,4s,6s)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-2,3a-dihydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-tetradecahydrocyclopenta[a]phenanthrene-9a-carbaldehyde)

3D Structure for NP0214172 ((1r,3as,3br,5ar,7s,9ar,9bs,11ar)-7-{[(3s,4s,6s)-3,4-dihydroxy-6-methyl-5-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-2,3a-dihydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-tetradecahydrocyclopenta[a]phenanthrene-9a-carbaldehyde)