NP-MRD: Showing NP-Card for Decaisoside D (NP0085221)

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Record Information

Version

2.0

Created at

2022-04-29 05:48:14 UTC

Updated at

2022-04-29 05:48:14 UTC

NP-MRD ID

NP0085221

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Decaisoside D

Description

Decaisoside D belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Decaisoside D is found in Decaisnea fargesii. Based on a literature review very few articles have been published on Decaisoside D.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207482D          

 76 84  0  0  1  0            999 V2000
    4.7321   -3.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8136   -3.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638    0.0809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1763    0.7954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638    1.5099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1763    2.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388    1.5099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5263    2.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    0.7954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7013    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388    0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -1.3480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4763   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9750   -0.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.3480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9513   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2205   -0.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1390   -1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2823   -0.2534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0138   -2.7770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8388   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2513   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0763   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4888   -1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0763   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3138   -1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7263   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5513   -0.6336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9638    0.0809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5513    0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7888    0.0809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2013    0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2013   -0.6336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0263   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7888   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9638   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7263   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5513   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3138   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7263   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4888   -2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2513   -3.4914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0763   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8388   -4.2059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2513   -4.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0138   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6013   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7138   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4763   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2388   -2.7770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
  9 19  1  0  0  0  0
  7 20  2  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  6  0  0  0
 33 34  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  1  0  0  0
 37 36  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 40 39  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 43 44  1  6  0  0  0
 45 44  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
 48 49  1  1  0  0  0
 48 50  1  0  0  0  0
 50 51  1  6  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 45 53  1  0  0  0  0
 43 54  1  0  0  0  0
 54 55  1  1  0  0  0
 54 56  1  0  0  0  0
 56 57  1  6  0  0  0
 56 58  1  0  0  0  0
 40 58  1  0  0  0  0
 38 59  1  0  0  0  0
 59 60  1  1  0  0  0
 59 61  1  0  0  0  0
 61 62  1  1  0  0  0
 61 63  1  0  0  0  0
 63 64  1  0  0  0  0
 37 64  1  0  0  0  0
 35 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 29 67  1  0  0  0  0
 67 68  1  1  0  0  0
 67 69  1  0  0  0  0
 25 69  1  0  0  0  0
 69 70  1  6  0  0  0
 69 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  2  0  0  0  0
 23 73  1  0  0  0  0
 73 74  1  0  0  0  0
  6 74  1  0  0  0  0
 74 75  1  1  0  0  0
 74 76  1  0  0  0  0
  2 76  1  0  0  0  0
M  END

     RDKit          3D

157165  0  0  0  0  0  0  0  0999 V2000
    9.3396   -1.2217    4.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7175   -0.8565    2.6907 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9600   -1.8753    2.1823 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3950   -1.6859    0.9563 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4862   -0.6419    1.0262 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1985   -1.0032    0.5916 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2527   -0.6217    1.6678 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9563   -0.6214    1.2286 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0298   -1.1379    2.0622 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9533   -0.2110    2.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1345    0.1249    1.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2965   -0.7988    0.3862 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5171   -0.2090   -0.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777   -2.1646    0.8594 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1894   -3.0923   -0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6949   -3.1728   -0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2690   -1.7818   -0.9244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7450   -1.5937   -2.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7680   -0.8518    0.0949 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2936    0.5224   -0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7575    0.3705    0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4467   -0.6933   -0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8830   -0.6739    0.0502 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3342   -1.4679    1.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8023   -1.1691    1.4554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2935   -2.2500    2.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0435    0.1278    2.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5658   -1.3650    0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7777   -1.7731   -1.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2107    0.4363   -1.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9918    0.9279   -2.8464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0540    1.1743   -0.9142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6442    2.4122   -1.3417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1389    3.3551   -0.4435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6512    4.6147   -0.5705 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0709    5.4399    0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4787    4.8255    1.7773 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1670    4.6479   -0.3692 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.5890    5.9480   -0.5107 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7326    3.7062   -1.4101 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.1212    3.6704   -1.3741 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1383    2.3434   -1.1326 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.7827    1.4275   -1.9187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7581   -1.3082   -2.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4316   -1.8850   -2.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7777   -1.8329   -0.8877 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2230   -3.1818   -0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786   -2.3597    1.5150 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3772   -3.1924    0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1096   -3.2598    2.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4981   -4.4298    2.3501 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5570    0.7463    1.9678 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0220    1.5237    0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5208    1.2316   -0.3871 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5477    1.6019   -1.3162 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9194   -0.1700   -0.6365 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9629   -0.8220   -1.4111 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5300   -1.3552   -0.0057 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5350   -2.3116    0.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1816   -0.0274    0.4332 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1913    0.1899   -0.4880 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9785    1.3131   -1.2649 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7816    0.9871   -2.6130 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8624    2.0979   -3.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3136    2.4816   -3.5732 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4461    3.7202   -4.2145 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9822    2.4491   -2.2434 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0129    1.4835   -2.1792 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0620    2.3190   -1.0783 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5450    3.5750   -0.7044 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7708   -0.2999    1.7747 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3686    0.8444    2.3035 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0216   -2.2341    4.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4643   -1.1298    3.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0235   -0.5368    4.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0127    0.0015    2.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292207482D          

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 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
  9 19  1  0  0  0  0
  7 20  2  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  6  0  0  0
 33 34  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  1  0  0  0
 37 36  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 40 39  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 43 44  1  6  0  0  0
 45 44  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
 48 49  1  1  0  0  0
 48 50  1  0  0  0  0
 50 51  1  6  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 45 53  1  0  0  0  0
 43 54  1  0  0  0  0
 54 55  1  1  0  0  0
 54 56  1  0  0  0  0
 56 57  1  6  0  0  0
 56 58  1  0  0  0  0
 40 58  1  0  0  0  0
 38 59  1  0  0  0  0
 59 60  1  1  0  0  0
 59 61  1  0  0  0  0
 61 62  1  1  0  0  0
 61 63  1  0  0  0  0
 63 64  1  0  0  0  0
 37 64  1  0  0  0  0
 35 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 29 67  1  0  0  0  0
 67 68  1  1  0  0  0
 67 69  1  0  0  0  0
 25 69  1  0  0  0  0
 69 70  1  6  0  0  0
 69 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  2  0  0  0  0
 23 73  1  0  0  0  0
 73 74  1  0  0  0  0
  6 74  1  0  0  0  0
 74 75  1  1  0  0  0
 74 76  1  0  0  0  0
  2 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0085221

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@@](C)(CO)[C@]3([H])CC[C@@]12C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C52H84O21/c1-23-32(57)40(71-42-37(62)33(58)26(55)20-66-42)39(64)44(68-23)72-41-34(59)27(56)21-67-45(41)70-31-11-12-48(4)29(49(31,5)22-54)10-13-51(7)30(48)9-8-24-25-18-47(2,3)14-16-52(25,17-15-50(24,51)6)46(65)73-43-38(63)36(61)35(60)28(19-53)69-43/h8,23,25-45,53-64H,9-22H2,1-7H3/t23-,25-,26+,27-,28+,29+,30+,31-,32-,33-,34-,35+,36-,37+,38+,39+,40+,41+,42-,43-,44-,45-,48-,49-,50+,51+,52-/m0/s1

> <INCHI_KEY>
YDXWQWMRQORSTI-CCEONFTHSA-N

> <FORMULA>
C52H84O21

> <MOLECULAR_WEIGHT>
1045.223

> <EXACT_MASS>
1044.550509725

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
157

> <JCHEM_AVERAGE_POLARIZABILITY>
111.88483621450087

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
0.04106709699999889

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.181192848738181

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.751452677456529

> <JCHEM_PKA_STRONGEST_BASIC>
-3.619050556633061

> <JCHEM_POLAR_SURFACE_AREA>
333.67

> <JCHEM_REFRACTIVITY>
251.60160000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       8.833  -6.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.566  -5.184   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.119  -5.710   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.796  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.566  -2.516   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.106  -2.516   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -1.183   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.796  -1.183   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.026   0.151   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.796   1.485   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.336   1.485   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.026   2.818   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.796   4.152   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.486   2.818   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.716   4.152   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.716   1.485   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.176   1.485   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.406   0.151   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       5.486   0.151   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      10.106   0.151   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.876  -1.183   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.416  -1.183   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.186  -2.516   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.956  -1.183   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.726  -2.516   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.887  -0.985   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.496  -1.183   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.036  -1.183   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.806  -2.516   0.000  0.00  0.00           C+0
HETATM   30  H   UNK     0      18.576  -3.850   0.000  0.00  0.00           H+0
HETATM   31  C   UNK     0      19.346  -2.516   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.078  -1.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.793  -1.990   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      21.060  -0.473   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      20.116  -3.850   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      21.656  -3.850   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      22.426  -5.184   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      23.966  -5.184   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      24.736  -3.850   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      26.276  -3.850   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      27.046  -2.516   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      26.276  -1.183   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      28.586  -2.516   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      29.356  -1.183   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      30.896  -1.183   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      31.666   0.151   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      30.896   1.485   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      33.206   0.151   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      33.976   1.485   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      33.976  -1.183   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      35.516  -1.183   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      33.206  -2.516   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      31.666  -2.516   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      29.356  -3.850   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      30.896  -3.850   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      28.586  -5.184   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      29.356  -6.517   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      27.046  -5.184   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      24.736  -6.517   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      26.276  -6.517   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      23.966  -7.851   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      24.736  -9.185   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      22.426  -7.851   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      21.656  -6.517   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      19.346  -5.184   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      17.806  -5.184   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      17.036  -3.850   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      16.266  -5.184   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      15.496  -3.850   0.000  0.00  0.00           C+0
HETATM   70  H   UNK     0      13.956  -3.850   0.000  0.00  0.00           H+0
HETATM   71  C   UNK     0      14.726  -5.184   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      13.186  -5.184   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      12.416  -3.850   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      10.876  -3.850   0.000  0.00  0.00           C+0
HETATM   75  H   UNK     0      11.646  -5.184   0.000  0.00  0.00           H+0
HETATM   76  C   UNK     0      10.106  -5.184   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   76                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   21   74                                             
CONECT    7    6    8   20                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   19                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16    9                                                       
CONECT   20    7                                                            
CONECT   21    6   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   73                                             
CONECT   24   23                                                            
CONECT   25   23   26   27   69                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31   67                                             
CONECT   30   29                                                            
CONECT   31   29   32   33   35                                             
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33                                                            
CONECT   35   31   36   65                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   64                                                  
CONECT   38   37   39   59                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   58                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   54                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   53                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   45                                                       
CONECT   54   43   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   40                                                       
CONECT   59   38   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64                                                       
CONECT   64   63   37                                                       
CONECT   65   35   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   29   68   69                                             
CONECT   68   67                                                            
CONECT   69   67   25   70   71                                             
CONECT   70   69                                                            
CONECT   71   69   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   23   74                                                  
CONECT   74   73    6   75   76                                             
CONECT   75   74                                                            
CONECT   76   74    2                                                       
MASTER        0    0    0    0    0    0    0    0   76    0  168    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₂H₈₄O₂₁

Average Mass

1045.2230 Da

Monoisotopic Mass

1044.55051 Da

IUPAC Name

(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

Traditional Name

(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@@](C)(CO)[C@]3([H])CC[C@@]12C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C52H84O21/c1-23-32(57)40(71-42-37(62)33(58)26(55)20-66-42)39(64)44(68-23)72-41-34(59)27(56)21-67-45(41)70-31-11-12-48(4)29(49(31,5)22-54)10-13-51(7)30(48)9-8-24-25-18-47(2,3)14-16-52(25,17-15-50(24,51)6)46(65)73-43-38(63)36(61)35(60)28(19-53)69-43/h8,23,25-45,53-64H,9-22H2,1-7H3/t23-,25-,26+,27-,28+,29+,30+,31-,32-,33-,34-,35+,36-,37+,38+,39+,40+,41+,42-,43-,44-,45-,48-,49-,50+,51+,52-/m0/s1

InChI Key

YDXWQWMRQORSTI-CCEONFTHSA-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
Decaisnea fargesii	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Oligosaccharide
Steroid
Glycosyl compound
O-glycosyl compound
Oxane
Secondary alcohol
Carboxylic acid ester
Oxacycle
Polyol
Acetal
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.96	ALOGPS
logP	0.041	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	333.67 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	251.6 m³·mol⁻¹	ChemAxon
Polarizability	111.88 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

C00054996

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

100998350

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Decaisoside D (NP0085221)

MOL for NP0085221 (Decaisoside D)

3D MOL for NP0085221 (Decaisoside D)

3D SDF for NP0085221 (Decaisoside D)

3D-SDF for NP0085221 (Decaisoside D)

PDB for NP0085221 (Decaisoside D)

3D PDB for NP0085221 (Decaisoside D)

SMILES for NP0085221 (Decaisoside D)

INCHI for NP0085221 (Decaisoside D)

Structure for NP0085221 (Decaisoside D)

3D Structure for NP0085221 (Decaisoside D)