NP-MRD: Showing NP-Card for Nephelioside III (NP0079225)

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Record Information

Version

2.0

Created at

2022-04-29 00:15:52 UTC

Updated at

2022-04-29 00:15:52 UTC

NP-MRD ID

NP0079225

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Nephelioside III

Description

Nephelioside III belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Nephelioside III is found in Nephelium maingayi . Based on a literature review very few articles have been published on Nephelioside III.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292202152D          

 55 61  0  0  1  0            999 V2000
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7270   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3145   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -3.1599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5520   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -3.8743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5520   -4.5888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7270   -4.5888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3145   -3.8743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4895   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732   -1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977   -0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  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  1  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  1  0  0  0
 12 15  1  6  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  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  6  0  0  0
 19 24  1  1  0  0  0
 18 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 11 30  1  1  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  3 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 35 40  1  0  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  0  0  0  0
 44 39  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
 43 48  1  0  0  0  0
 46 49  1  0  0  0  0
 46 50  1  0  0  0  0
 43 51  1  1  0  0  0
 51 52  1  0  0  0  0
 40 53  1  6  0  0  0
 35 54  1  1  0  0  0
  2 55  1  1  0  0  0
M  END

     RDKit          3D

125131  0  0  0  0  0  0  0  0999 V2000
   10.1015    3.1985   -2.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4805    2.1733   -1.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4841    2.5198   -0.3608 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8205    0.8750   -1.8856 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1821   -0.1248   -0.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1023   -0.4348    0.0412 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9288   -0.8843   -0.6071 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8587   -0.6821    0.2615 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7002   -1.2933   -0.2145 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7052   -0.3979   -0.5140 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4010   -0.4894   -2.0131 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4112    0.0863   -2.7625 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0466    0.1611   -2.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8893    1.1254   -1.2772 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4723    0.4904   -0.1005 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1938    0.0207   -0.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2337    0.6005    0.4642 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2640    1.4623   -0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615    0.7907   -1.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3954   -0.4419   -0.4252 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8748   -1.6200   -1.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9764   -0.3519    0.9879 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8027   -1.2172    1.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2663   -0.8437    1.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7745   -1.0912    0.2925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6327   -2.5644    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8779   -0.2312   -0.5127 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3378   -0.1198   -1.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6702    0.5294   -1.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5221    0.2870   -0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8133    1.0149   -0.9318 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0164    2.0547    0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3817    2.3192    0.5671 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3309    2.5191    2.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8673    3.6892    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4346    1.3239    0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0185   -0.0153   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8521   -0.0773   -1.0784 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5155    0.0670   -2.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5088   -0.0694   -3.4453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2915   -1.4625   -1.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1674   -1.8526   -0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2101   -0.7130    0.1389 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6983   -0.3632    1.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4901   -0.4190    1.2730 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1388   -1.7432    1.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348   -0.0210    2.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3935   -0.6657    0.1935 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6222   -0.6582    1.5748 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1428   -1.1278    1.6552 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2205   -0.0359    2.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3619   -1.9778    1.7905 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0643   -3.3476    1.6150 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5240   -1.5491    0.9589 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6407   -1.2104    1.7205 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0221    3.7489   -2.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3755    3.8917   -2.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6667    2.6939   -3.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4323   -1.0485   -1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0656    0.2324   -0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8536    0.4907    0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6952    0.4334    0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0167    0.6316   -0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3594   -1.5652   -2.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0346   -0.6192   -3.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2315   -0.5602   -2.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1071    0.6846   -3.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083    1.2520    0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8010    1.3231    1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8544    2.1223   -0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1725    2.1937    0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3402    0.5468   -2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5431    1.5790   -1.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0876   -1.3707   -1.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5818   -1.8220   -2.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6273   -2.5034   -0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2653    0.7043    1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5602   -0.8393    2.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5744   -2.2650    1.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7806   -1.3710    2.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2325    0.2864    1.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6782   -3.0021    0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6838   -2.9111   -0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4042   -3.0873    0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0076    0.8171   -0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4239   -1.1307   -2.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6358    0.4360   -2.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8854    1.5802   -1.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6459    3.0540   -0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3163    2.0043    0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4768    3.1747    2.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3081    2.9380    2.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2264    1.5348    2.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3721    4.5059    0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6273    3.8204   -1.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9397    3.7501    0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1634    1.7269   -0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1054    1.1503    1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9041   -0.4956   -0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8891   -0.6914    0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8850    1.0973   -2.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2590   -0.7145   -2.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2694    0.7848   -3.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1046   -1.7812   -2.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1662   -2.1467   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6381   -2.6637   -0.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5606   -2.3879    0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
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 53123  1  0
 54124  1  6
 55125  1  0
M  END


  Mrv1652304292202152D          

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  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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  3 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
  2 36  1  0  0  0  0
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 43 48  1  0  0  0  0
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 43 51  1  1  0  0  0
 51 52  1  0  0  0  0
 40 53  1  6  0  0  0
 35 54  1  1  0  0  0
  2 55  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0079225

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](O)CO[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(CO)CC[C@@]54C)C3(C)C)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C43H70O12/c1-23(45)51-21-27-31(47)32(48)33(49)37(53-27)55-35-26(46)20-52-36(34(35)50)54-30-12-13-40(6)28(39(30,4)5)11-14-42(8)29(40)10-9-24-25-19-38(2,3)15-17-43(25,22-44)18-16-41(24,42)7/h9,25-37,44,46-50H,10-22H2,1-8H3/t25-,26+,27+,28-,29+,30-,31+,32-,33+,34+,35-,36-,37-,40-,41+,42+,43+/m0/s1

> <INCHI_KEY>
VNRAJKRWKFXCIO-XTEZVFGGSA-N

> <FORMULA>
C43H70O12

> <MOLECULAR_WEIGHT>
779.021

> <EXACT_MASS>
778.486727694

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
88.17493966261421

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5R)-2-{[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,5-dihydroxyoxan-4-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
3.652158738666665

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.494874748164733

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.959092858791339

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0833902326636125

> <JCHEM_POLAR_SURFACE_AREA>
184.6

> <JCHEM_REFRACTIVITY>
201.69760000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5R)-2-{[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,5-dihydroxyoxan-4-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

> <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       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      14.424  -0.564   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      15.964  -0.564   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      16.734  -1.897   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.964  -3.231   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.424  -3.231   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.654  -1.897   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.114  -1.897   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      13.654  -4.565   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      14.424  -5.898   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      15.964  -5.898   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      16.734  -7.232   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.964  -8.566   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.424  -8.566   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.654  -7.232   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.114  -7.232   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      13.654  -9.899   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      16.734  -9.899   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      18.274  -7.232   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      19.044  -8.566   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      20.584  -8.566   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      21.354  -9.899   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      21.354  -7.232   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      16.734  -4.565   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      11.397   3.643   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.650   2.920   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.510  -2.103   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.742  -1.380   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.885   3.635   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   36   55                                             
CONECT    3    2    4   33                                                  
CONECT    4    3    5   31   32                                             
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   30                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12    8   14                                                  
CONECT   14   13                                                            
CONECT   15   12   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   16   22                                                  
CONECT   22   21                                                            
CONECT   23   20                                                            
CONECT   24   19                                                            
CONECT   25   18   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   11                                                            
CONECT   31    4                                                            
CONECT   32    4                                                            
CONECT   33    3   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   40   54                                             
CONECT   36   35    2   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   35   41   53                                             
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   48   51                                             
CONECT   44   43   39   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   49   50                                             
CONECT   47   46   48                                                       
CONECT   48   47   43                                                       
CONECT   49   46                                                            
CONECT   50   46                                                            
CONECT   51   43   52                                                       
CONECT   52   51                                                            
CONECT   53   40                                                            
CONECT   54   35                                                            
CONECT   55    2                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₇₀O₁₂

Average Mass

779.0210 Da

Monoisotopic Mass

778.48673 Da

IUPAC Name

[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5R)-2-{[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,5-dihydroxyoxan-4-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

Traditional Name

[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5R)-2-{[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,5-dihydroxyoxan-4-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](O)CO[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(CO)CC[C@@]54C)C3(C)C)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C43H70O12/c1-23(45)51-21-27-31(47)32(48)33(49)37(53-27)55-35-26(46)20-52-36(34(35)50)54-30-12-13-40(6)28(39(30,4)5)11-14-42(8)29(40)10-9-24-25-19-38(2,3)15-17-43(25,22-44)18-16-41(24,42)7/h9,25-37,44,46-50H,10-22H2,1-8H3/t25-,26+,27+,28-,29+,30-,31+,32-,33+,34+,35-,36-,37-,40-,41+,42+,43+/m0/s1

InChI Key

VNRAJKRWKFXCIO-XTEZVFGGSA-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
Nephelium maingayi	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Carboxylic acid ester
Secondary alcohol
Polyol
Oxacycle
Monocarboxylic acid or derivatives
Acetal
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	4.32	ALOGPS
logP	3.65	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	11.96	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	184.6 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	201.7 m³·mol⁻¹	ChemAxon
Polarizability	88.17 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

C00043766

Chemspider ID

10183512

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21575017

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Nephelioside III (NP0079225)

MOL for NP0079225 (Nephelioside III)

3D MOL for NP0079225 (Nephelioside III)

3D SDF for NP0079225 (Nephelioside III)

3D-SDF for NP0079225 (Nephelioside III)

PDB for NP0079225 (Nephelioside III)

3D PDB for NP0079225 (Nephelioside III)

SMILES for NP0079225 (Nephelioside III)

INCHI for NP0079225 (Nephelioside III)

Structure for NP0079225 (Nephelioside III)

3D Structure for NP0079225 (Nephelioside III)