NP-MRD: Showing NP-Card for (+)-Elephanoside C (NP0073459)

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Record Information

Version

2.0

Created at

2022-04-28 18:42:31 UTC

Updated at

2022-04-28 18:42:31 UTC

NP-MRD ID

NP0073459

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Elephanoside C

Description

(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-6-hydroxy-16-{[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-7,9,13-trimethyl-6-[(3R)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosan-10-one belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. (+)-Elephanoside C is found in Yucca elephantipes Regel. and Yucca guatemalensis. Based on a literature review very few articles have been published on (1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-6-hydroxy-16-{[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-7,9,13-trimethyl-6-[(3R)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosan-10-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282220422D          

 76 84  0  0  1  0            999 V2000
    5.4243    3.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7556    2.5614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2669    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4470    1.9875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1157    2.7431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6043    3.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2957    2.8340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8070    2.1693    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1383    1.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9583    1.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9870    2.2601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6557    3.0157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1444    3.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8131    4.4359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9644    3.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8348    2.9341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6587    2.1281    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3708    1.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1623    2.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4936    2.8020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1226    3.3506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0410    4.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1093    3.3511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    2.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4667    1.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2553    1.5134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4398    0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2285    0.4670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4130   -0.3371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8088   -0.8989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9933   -1.7030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7820   -1.9453    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3861   -1.3835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2016   -0.5794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8057   -0.0175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1747   -1.6257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9665   -2.7494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3892   -2.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5737   -3.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8594    2.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2472    3.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7844    3.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5756    2.4705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0643    3.1352    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7330    3.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2217    4.5555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0416    4.4646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3729    3.7091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8843    3.0444    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2156    2.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7269    1.6241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0582    0.8686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5695    0.2039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7495    0.2947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4182    1.0503    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9069    1.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5983    1.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1096    0.4764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2609   -0.3700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9008   -0.5517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8782    0.7777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1929    3.6182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6816    4.2829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3503    5.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8390    5.7031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6590    5.6123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9903    4.8567    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5016    4.1920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8329    3.4365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8102    4.7659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1476    6.2770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5077    6.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9963    7.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5303    5.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8903    5.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0704    5.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  7 15  1  6  0  0  0
 16 12  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 18  1  6  0  0  0
 17 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  1  0  0  0
 20 23  1  1  0  0  0
 20 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  1  0  0  0
 33 36  1  6  0  0  0
 32 37  1  1  0  0  0
 31 38  1  6  0  0  0
 38 39  1  0  0  0  0
 26 40  1  6  0  0  0
 12 41  1  6  0  0  0
  5 42  1  6  0  0  0
  2 43  1  6  0  0  0
 44 43  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 44 49  1  0  0  0  0
 49 50  1  1  0  0  0
 51 50  1  1  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 51 56  1  0  0  0  0
 55 57  1  1  0  0  0
 57 58  1  0  0  0  0
 54 59  1  6  0  0  0
 53 60  1  1  0  0  0
 52 61  1  6  0  0  0
 48 62  1  6  0  0  0
 63 62  1  6  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 63 68  1  0  0  0  0
 68 69  1  1  0  0  0
 67 70  1  6  0  0  0
 66 71  1  1  0  0  0
 65 72  1  6  0  0  0
 72 73  1  0  0  0  0
 47 74  1  6  0  0  0
 46 75  1  6  0  0  0
 75 76  1  0  0  0  0
M  END

     RDKit          3D

160168  0  0  0  0  0  0  0  0999 V2000
    5.3048   -3.0208    1.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9862   -2.1070    0.4688 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5635   -1.6018    0.5101 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6958   -0.1641    0.0648 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8421   -0.0598   -1.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998   -1.0592   -0.9004 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8271   -1.4358   -1.9704 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0710   -0.2119   -2.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3982   -0.2739   -2.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0133   -1.5655   -2.6838 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4490   -1.6480   -2.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5241   -2.1540   -0.7838 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8389   -2.0906   -0.3441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0039   -1.2138    0.6915 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2891   -1.9514    1.8656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7734   -1.2167    2.9675 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4776   -1.7230    4.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1101   -1.1655    5.3738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8975    0.2711    2.7320 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0026    0.9500    3.9312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0891    0.6002    1.8759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2439    0.2616    2.5627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0514    1.3781    2.6787 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2251    1.8085    3.9999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4446    3.1836    3.9241 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5265    3.7405    5.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5570    3.1748    6.0591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6136    3.5250    3.0492 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3010    4.4719    2.0772 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2913    2.3340    2.4616 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.3852    1.9719    3.2793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4283    1.1697    2.1334 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4695    0.7825    0.8012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0195   -0.1296    0.5034 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6120    0.7291   -0.4784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5350    1.0784   -1.4293 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1608    0.6615   -2.7157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0750    0.9415   -3.6899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5440    0.2757   -4.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4119   -1.1010   -4.7993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1521    2.4124   -3.9265 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5137    2.7196   -4.0929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5477    3.1723   -2.7884 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1998    3.4409   -2.9502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8753    2.5598   -1.4433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2119    2.7835   -1.1205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9498   -3.5421   -0.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0767   -3.9127   -1.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2084   -2.7663   -2.3040 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5352   -3.2836   -3.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1399   -2.4160   -1.3228 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5699   -3.6264   -0.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6877   -3.2015    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669   -3.5874    1.2546 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520   -2.2318   -0.4577 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3396   -2.9036   -1.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0335    0.0925   -0.1617 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7460   -0.7558    0.6869 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5660   -0.3523    1.9830 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1336   -1.0355    0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1237    0.1052    0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3462    0.6367    1.7144 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8870   -0.4186    2.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1667    1.8808    1.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4652    1.8589    1.4511 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9341    1.6192    0.2033 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6704    0.4249    0.2534 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3142    0.1220   -0.9247 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282220422D          

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   10.6590    5.6123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9903    4.8567    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5016    4.1920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8329    3.4365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8102    4.7659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1476    6.2770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5077    6.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9963    7.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5303    5.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8903    5.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0704    5.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  7 15  1  6  0  0  0
 16 12  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 18  1  6  0  0  0
 17 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  1  0  0  0
 20 23  1  1  0  0  0
 20 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  1  0  0  0
 33 36  1  6  0  0  0
 32 37  1  1  0  0  0
 31 38  1  6  0  0  0
 38 39  1  0  0  0  0
 26 40  1  6  0  0  0
 12 41  1  6  0  0  0
  5 42  1  6  0  0  0
  2 43  1  6  0  0  0
 44 43  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 44 49  1  0  0  0  0
 49 50  1  1  0  0  0
 51 50  1  1  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 51 56  1  0  0  0  0
 55 57  1  1  0  0  0
 57 58  1  0  0  0  0
 54 59  1  6  0  0  0
 53 60  1  1  0  0  0
 52 61  1  6  0  0  0
 48 62  1  6  0  0  0
 63 62  1  6  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 63 68  1  0  0  0  0
 68 69  1  1  0  0  0
 67 70  1  6  0  0  0
 66 71  1  1  0  0  0
 65 72  1  6  0  0  0
 72 73  1  0  0  0  0
 47 74  1  6  0  0  0
 46 75  1  6  0  0  0
 75 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0073459

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC[C@@H]5C[C@H](CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]2[C@@H]1C)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C51H84O25/c1-19(18-68-45-40(64)37(61)33(57)27(14-52)70-45)7-10-51(67)20(2)32-26(76-51)12-25-23-6-5-21-11-22(8-9-49(21,3)24(23)13-31(56)50(25,32)4)69-48-44(75-47-42(66)39(63)35(59)29(16-54)72-47)43(36(60)30(17-55)73-48)74-46-41(65)38(62)34(58)28(15-53)71-46/h19-30,32-48,52-55,57-67H,5-18H2,1-4H3/t19-,20+,21-,22+,23-,24+,25+,26+,27-,28-,29-,30-,32+,33-,34-,35-,36+,37+,38+,39+,40-,41-,42-,43+,44-,45-,46+,47+,48-,49+,50-,51-/m1/s1

> <INCHI_KEY>
GQDPJUITUWFYLJ-GKNSVQSTSA-N

> <FORMULA>
C51H84O25

> <MOLECULAR_WEIGHT>
1097.208

> <EXACT_MASS>
1096.530168205

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
160

> <JCHEM_AVERAGE_POLARIZABILITY>
112.91518909319775

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-6-hydroxy-16-{[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-7,9,13-trimethyl-6-[(3R)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-10-one

> <ALOGPS_LOGP>
-1.11

> <JCHEM_LOGP>
-3.579444580999996

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.961771171022042

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.507521161621957

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6555424555769713

> <JCHEM_POLAR_SURFACE_AREA>
403.5900000000001

> <JCHEM_REFRACTIVITY>
253.27240000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-6-hydroxy-16-{[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-7,9,13-trimethyl-6-[(3R)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-10-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      10.125   6.192   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.744   4.781   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.832   3.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.301   3.710   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.683   5.120   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.595   6.361   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.152   5.290   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.240   4.049   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.858   2.639   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.389   2.469   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.709   4.219   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.091   5.629   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.003   6.870   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.384   8.280   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.533   6.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.558   5.477   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.230   3.972   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.559   3.195   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.303   3.820   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.921   5.230   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.229   6.254   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.077   7.787   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.071   6.255   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.393   4.778   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.738   3.277   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.210   2.825   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.554   1.324   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.026   0.872   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -6.371  -0.629   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.243  -1.678   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -5.588  -3.179   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.060  -3.631   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.187  -2.582   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.843  -1.081   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -8.971  -0.033   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -9.659  -3.035   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -7.404  -5.132   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -4.460  -4.228   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -4.804  -5.729   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -5.338   3.874   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.328   6.967   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.064   6.531   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      12.274   4.612   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      13.187   5.852   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      12.568   7.263   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      13.480   8.504   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      15.011   8.334   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      15.629   6.924   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      14.717   5.683   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      15.336   4.272   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      14.424   3.032   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      15.042   1.621   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      14.130   0.381   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      12.599   0.550   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      11.981   1.961   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      12.893   3.201   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      10.450   2.130   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       9.538   0.889   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      11.687  -0.691   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      14.748  -1.030   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      16.573   1.452   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      17.160   6.754   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      18.072   7.995   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      17.454   9.405   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      18.366  10.646   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      19.897  10.476   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      20.515   9.066   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      19.603   7.825   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      20.221   6.415   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      22.046   8.896   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      20.809  11.717   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      17.748  12.056   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      18.660  13.297   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      15.923   9.575   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      12.862   9.914   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      11.331  10.084   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   43                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   42                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   15                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12   18                                                  
CONECT   12   11   13   16   41                                             
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    7                                                       
CONECT   16   12   17   21                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   11                                                       
CONECT   19   17   20                                                       
CONECT   20   19   21   23   24                                             
CONECT   21   20   16   22                                                  
CONECT   22   21                                                            
CONECT   23   20                                                            
CONECT   24   20   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   40                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   38                                                  
CONECT   32   31   33   37                                                  
CONECT   33   32   34   36                                                  
CONECT   34   33   29   35                                                  
CONECT   35   34                                                            
CONECT   36   33                                                            
CONECT   37   32                                                            
CONECT   38   31   39                                                       
CONECT   39   38                                                            
CONECT   40   26                                                            
CONECT   41   12                                                            
CONECT   42    5                                                            
CONECT   43    2   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   75                                                  
CONECT   47   46   48   74                                                  
CONECT   48   47   49   62                                                  
CONECT   49   48   44   50                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   56                                                  
CONECT   52   51   53   61                                                  
CONECT   53   52   54   60                                                  
CONECT   54   53   55   59                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55   51                                                       
CONECT   57   55   58                                                       
CONECT   58   57                                                            
CONECT   59   54                                                            
CONECT   60   53                                                            
CONECT   61   52                                                            
CONECT   62   48   63                                                       
CONECT   63   62   64   68                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66   72                                                  
CONECT   66   65   67   71                                                  
CONECT   67   66   68   70                                                  
CONECT   68   67   63   69                                                  
CONECT   69   68                                                            
CONECT   70   67                                                            
CONECT   71   66                                                            
CONECT   72   65   73                                                       
CONECT   73   72                                                            
CONECT   74   47                                                            
CONECT   75   46   76                                                       
CONECT   76   75                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  168    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₁H₈₄O₂₅

Average Mass

1097.2080 Da

Monoisotopic Mass

1096.53017 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC[C@@H]5C[C@H](CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]2[C@@H]1C)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C51H84O25/c1-19(18-68-45-40(64)37(61)33(57)27(14-52)70-45)7-10-51(67)20(2)32-26(76-51)12-25-23-6-5-21-11-22(8-9-49(21,3)24(23)13-31(56)50(25,32)4)69-48-44(75-47-42(66)39(63)35(59)29(16-54)72-47)43(36(60)30(17-55)73-48)74-46-41(65)38(62)34(58)28(15-53)71-46/h19-30,32-48,52-55,57-67H,5-18H2,1-4H3/t19-,20+,21-,22+,23-,24+,25+,26+,27-,28-,29-,30-,32+,33-,34-,35-,36+,37+,38+,39+,40-,41-,42-,43+,44-,45-,46+,47+,48-,49+,50-,51-/m1/s1

InChI Key

GQDPJUITUWFYLJ-GKNSVQSTSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Yucca elephantipes Regel.	Plant	KNApSAcK
Yucca guatemalensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal saponins

Alternative Parents

Substituents

Steroidal saponin
Diterpene glycoside
Furostane-skeleton
Oligosaccharide
22-hydroxysteroid
Diterpenoid
Hydroxysteroid
12-oxosteroid
Oxosteroid
Terpene glycoside
Fatty acyl glycoside
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Oxane
Fatty acyl
Tetrahydrofuran
Secondary alcohol
Ketone
Hemiacetal
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Primary alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
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	ALOGPS
logP	-3.6	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	11.51	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	403.59 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	253.27 m³·mol⁻¹	ChemAxon
Polarizability	112.92 Å³	ChemAxon
Number of Rings	9	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

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

163001605

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-Elephanoside C (NP0073459)

MOL for NP0073459 ((+)-Elephanoside C)

3D MOL for NP0073459 ((+)-Elephanoside C)

3D SDF for NP0073459 ((+)-Elephanoside C)

3D-SDF for NP0073459 ((+)-Elephanoside C)

PDB for NP0073459 ((+)-Elephanoside C)

3D PDB for NP0073459 ((+)-Elephanoside C)

SMILES for NP0073459 ((+)-Elephanoside C)

INCHI for NP0073459 ((+)-Elephanoside C)

Structure for NP0073459 ((+)-Elephanoside C)

3D Structure for NP0073459 ((+)-Elephanoside C)