NP-MRD: Showing NP-Card for Sarasinoside C7 (NP0332194)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2023-12-05 00:01:34 UTC

Updated at

2024-09-03 04:18:21 UTC

NP-MRD ID

NP0332194

Natural Product DOI

https://doi.org/10.57994/1364

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sarasinoside C7

Description

Sarasinoside C7 belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Based on a literature review very few articles have been published on Sarasinoside C7.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 12052300012D          

 80 87  0  0  1  0            999 V2000
    4.9830    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939    1.6179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1111    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347    2.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411    2.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6302    3.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7583    2.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3066    2.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5977    0.8111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1508    0.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4023   -0.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182   -1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793   -0.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416    0.7528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2537    0.6076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5340   -0.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3461   -0.3136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6264   -1.0895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0946   -1.7202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825   -1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7507   -2.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4385   -1.2347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7188   -2.0106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9704   -0.6040    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7825   -0.7492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6901    0.1719    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2219    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0340    0.6574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5658    1.2881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3779    1.1429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6582    0.3670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9098    1.7736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7219    1.6284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6295    2.5495    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1613    3.1802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8173    2.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2855    2.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8779    0.3171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7855    1.2383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5976    1.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052    2.0142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0370    2.6449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7567    3.4208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2886    4.0515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1007    3.9063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3810    3.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8492    2.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1931    2.9852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0083    4.8275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5401    5.4582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961    4.9727    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9158    5.7486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643    4.3420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8522    4.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3204    3.8565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9446    3.5660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    2.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613    1.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8069    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  2  0  0  0  0
 10  2  1  1  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  6  0  0  0
 16 14  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 29 26  1  0  0  0  0
 29 30  1  1  0  0  0
 31 30  1  1  0  0  0
 32 31  1  0  0  0  0
 32 33  1  6  0  0  0
 34 33  1  1  0  0  0
 35 34  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  1  0  0  0
 45 46  1  0  0  0  0
 47 46  1  1  0  0  0
 48 47  1  0  0  0  0
 48 49  1  6  0  0  0
 48 50  1  0  0  0  0
 50 51  1  1  0  0  0
 50 52  1  0  0  0  0
 52 53  1  6  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 47 55  1  0  0  0  0
 44 56  1  0  0  0  0
 34 56  1  0  0  0  0
 32 57  1  0  0  0  0
 57 58  1  1  0  0  0
 57 59  1  0  0  0  0
 59 60  1  6  0  0  0
 61 60  1  1  0  0  0
 62 61  1  0  0  0  0
 62 63  1  6  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  2  0  0  0  0
 62 67  1  0  0  0  0
 67 68  1  1  0  0  0
 67 69  1  0  0  0  0
 69 70  1  1  0  0  0
 69 71  1  0  0  0  0
 71 72  1  1  0  0  0
 72 73  1  0  0  0  0
 71 74  1  0  0  0  0
 61 74  1  0  0  0  0
 59 75  1  0  0  0  0
 75 76  1  0  0  0  0
 31 76  1  0  0  0  0
 29 77  1  0  0  0  0
 77 78  1  0  0  0  0
 79 78  1  0  0  0  0
 79 25  1  0  0  0  0
 79 20  1  0  0  0  0
 79 80  1  1  0  0  0
M  END


  Mrv2104 12052300012D          

 80 87  0  0  1  0            999 V2000
    4.9830    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939    1.6179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1111    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347    2.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411    2.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6302    3.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7583    2.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3066    2.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5977    0.8111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1508    0.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4023   -0.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182   -1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793   -0.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416    0.7528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2537    0.6076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5340   -0.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3461   -0.3136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6264   -1.0895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0946   -1.7202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825   -1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7507   -2.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4385   -1.2347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7188   -2.0106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9704   -0.6040    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7825   -0.7492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6901    0.1719    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2219    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0340    0.6574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5658    1.2881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3779    1.1429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6582    0.3670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9098    1.7736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7219    1.6284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6295    2.5495    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1613    3.1802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8173    2.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2855    2.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8779    0.3171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7855    1.2383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5976    1.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052    2.0142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0370    2.6449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7567    3.4208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2886    4.0515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1007    3.9063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3810    3.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8492    2.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1931    2.9852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0083    4.8275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5401    5.4582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961    4.9727    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9158    5.7486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643    4.3420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8522    4.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3204    3.8565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9446    3.5660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    2.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613    1.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8069    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  2  0  0  0  0
 10  2  1  1  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  6  0  0  0
 16 14  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 29 26  1  0  0  0  0
 29 30  1  1  0  0  0
 31 30  1  1  0  0  0
 32 31  1  0  0  0  0
 32 33  1  6  0  0  0
 34 33  1  1  0  0  0
 35 34  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  1  0  0  0
 45 46  1  0  0  0  0
 47 46  1  1  0  0  0
 48 47  1  0  0  0  0
 48 49  1  6  0  0  0
 48 50  1  0  0  0  0
 50 51  1  1  0  0  0
 50 52  1  0  0  0  0
 52 53  1  6  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 47 55  1  0  0  0  0
 44 56  1  0  0  0  0
 34 56  1  0  0  0  0
 32 57  1  0  0  0  0
 57 58  1  1  0  0  0
 57 59  1  0  0  0  0
 59 60  1  6  0  0  0
 61 60  1  1  0  0  0
 62 61  1  0  0  0  0
 62 63  1  6  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  2  0  0  0  0
 62 67  1  0  0  0  0
 67 68  1  1  0  0  0
 67 69  1  0  0  0  0
 69 70  1  1  0  0  0
 69 71  1  0  0  0  0
 71 72  1  1  0  0  0
 72 73  1  0  0  0  0
 71 74  1  0  0  0  0
 61 74  1  0  0  0  0
 59 75  1  0  0  0  0
 75 76  1  0  0  0  0
 31 76  1  0  0  0  0
 29 77  1  0  0  0  0
 77 78  1  0  0  0  0
 79 78  1  0  0  0  0
 79 25  1  0  0  0  0
 79 20  1  0  0  0  0
 79 80  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0332194

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(CC[C@]2([H])[C@]1(C)CC=C1[C@@]3(C)CC[C@H](O[C@@H]4OC[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)C(C)(C)C3CC[C@]21O)[C@H](C)CC(=O)C=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C55H88N2O21/c1-24(2)18-28(61)19-25(3)29-10-11-35-53(29,8)15-12-36-54(9)16-14-37(52(6,7)34(54)13-17-55(35,36)70)77-51-47(43(66)33(23-73-51)76-48-38(56-26(4)59)44(67)41(64)31(20-58)74-48)78-49-39(57-27(5)60)45(68)42(65)32(75-49)22-72-50-46(69)40(63)30(62)21-71-50/h12,18,25,29-35,37-51,58,62-70H,10-11,13-17,19-23H2,1-9H3,(H,56,59)(H,57,60)/t25-,29-,30-,31-,32-,33-,34?,35-,37+,38-,39-,40+,41+,42-,43+,44-,45-,46-,47-,48+,49+,50+,51+,53-,54+,55+/m1/s1

> <INCHI_KEY>
METDTOXLWXYZDU-FFXCZBBJSA-N

> <FORMULA>
C55H88N2O21

> <MOLECULAR_WEIGHT>
1113.302

> <EXACT_MASS>
1112.587957862

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
166

> <JCHEM_AVERAGE_POLARIZABILITY>
119.57400570099969

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3R,4R,5S,6R)-2-{[(2S,3R,4S,5R)-2-{[(1R,3aR,3bS,7S,9aS,11aR)-3b-hydroxy-6,6,9a,11a-tetramethyl-1-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-1H,2H,3H,3aH,3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxy}-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxyoxan-3-yl]oxy}-4,5-dihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-3-yl]acetamide

> <JCHEM_LOGP>
-0.8492784743333335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.053404829002051

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.618893881493229

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265804040847564

> <JCHEM_POLAR_SURFACE_AREA>
351.41

> <JCHEM_REFRACTIVITY>
272.3362000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R,4R,5S,6R)-2-{[(2S,3R,4S,5R)-2-{[(1R,3aR,3bS,7S,9aS,11aR)-3b-hydroxy-6,6,9a,11a-tetramethyl-1-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-1H,2H,3H,3aH,4H,5H,5aH,7H,8H,9H,11H-cyclopenta[a]phenanthren-7-yl]oxy}-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxyoxan-3-yl]oxy}-4,5-dihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-3-yl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-DEC-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-DEC-23         0                                  
HETATM    1  C   UNK     0       9.302   4.447   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.882   3.020   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.407   2.809   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.353   4.025   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.878   3.815   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.823   5.030   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.243   6.457   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.349   4.820   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      11.772   5.452   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.937   1.804   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0      10.449   1.514   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0       9.365   0.325   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.090  -0.539   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.874   0.406   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0       5.882   1.583   0.000  0.00  0.00           H+0
HETATM   16  C   UNK     0       7.398   1.854   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.069   3.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.405   3.032   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.889   2.761   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.366   1.312   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.358   0.135   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.351  -1.043   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.835  -1.314   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.319  -1.585   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.326  -0.407   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.810  -0.678   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.341  -2.124   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.521  -1.452   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.182   0.499   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.698   0.228   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.691   1.405   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.207   1.134   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.730  -0.314   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -6.246  -0.585   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.769  -2.034   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      -5.777  -3.211   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      -4.261  -2.940   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.737  -1.492   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.268  -4.117   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -8.285  -2.305   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -8.809  -3.753   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -9.278  -1.127   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -10.794  -1.399   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -8.755   0.321   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -9.748   1.498   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -11.263   1.227   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -12.256   2.404   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -13.772   2.133   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -14.295   0.685   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0     -14.765   3.311   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -16.281   3.040   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -14.242   4.759   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -15.234   5.936   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0     -12.726   5.030   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -11.733   3.853   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -7.239   0.592   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -5.200   2.311   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -6.716   2.040   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -4.676   3.760   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -5.669   4.937   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -5.146   6.386   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -6.139   7.563   0.000  0.00  0.00           C+0
HETATM   63  N   UNK     0      -7.655   7.292   0.000  0.00  0.00           N+0
HETATM   64  C   UNK     0      -8.178   5.843   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -7.185   4.666   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      -9.694   5.572   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      -5.615   9.011   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      -6.608  10.189   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      -4.099   9.282   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      -3.576  10.731   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      -3.107   8.105   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -1.591   8.376   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      -0.598   7.199   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      -3.630   6.657   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      -3.160   4.031   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      -2.168   2.854   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0       0.341   1.947   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       1.857   2.218   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       2.850   1.041   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       3.373   2.489   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    4                                                            
CONECT   10    2   11   12   16                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   21                                             
CONECT   15   14                                                            
CONECT   16   14   10   17   18                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   79                                                  
CONECT   21   20   14   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   79                                                  
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   30   77                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   76                                                  
CONECT   32   31   33   57                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   56                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   35   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   56                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   55                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   47                                                       
CONECT   56   44   34                                                       
CONECT   57   32   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   75                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   74                                                  
CONECT   62   61   63   67                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64                                                            
CONECT   67   62   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69   72   74                                                  
CONECT   72   71   73                                                       
CONECT   73   72                                                            
CONECT   74   71   61                                                       
CONECT   75   59   76                                                       
CONECT   76   75   31                                                       
CONECT   77   29   78                                                       
CONECT   78   77   79                                                       
CONECT   79   78   25   20   80                                             
CONECT   80   79                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  174    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₅H₈₈N₂O₂₁

Average Mass

1113.3020 Da

Monoisotopic Mass

1112.58796 Da

IUPAC Name

N-[(2S,3R,4R,5S,6R)-2-{[(2S,3R,4S,5R)-2-{[(1R,3aR,3bS,7S,9aS,11aR)-3b-hydroxy-6,6,9a,11a-tetramethyl-1-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-1H,2H,3H,3aH,3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxy}-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxyoxan-3-yl]oxy}-4,5-dihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-3-yl]acetamide

Traditional Name

N-[(2S,3R,4R,5S,6R)-2-{[(2S,3R,4S,5R)-2-{[(1R,3aR,3bS,7S,9aS,11aR)-3b-hydroxy-6,6,9a,11a-tetramethyl-1-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-1H,2H,3H,3aH,4H,5H,5aH,7H,8H,9H,11H-cyclopenta[a]phenanthren-7-yl]oxy}-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxyoxan-3-yl]oxy}-4,5-dihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-3-yl]acetamide

CAS Registry Number

Not Available

SMILES

[H][C@@]1(CC[C@]2([H])[C@]1(C)CC=C1[C@@]3(C)CC[C@H](O[C@@H]4OC[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)C(C)(C)C3CC[C@]21O)[C@H](C)CC(=O)C=C(C)C

InChI Identifier

InChI=1S/C55H88N2O21/c1-24(2)18-28(61)19-25(3)29-10-11-35-53(29,8)15-12-36-54(9)16-14-37(52(6,7)34(54)13-17-55(35,36)70)77-51-47(43(66)33(23-73-51)76-48-38(56-26(4)59)44(67)41(64)31(20-58)74-48)78-49-39(57-27(5)60)45(68)42(65)32(75-49)22-72-50-46(69)40(63)30(62)21-71-50/h12,18,25,29-35,37-51,58,62-70H,10-11,13-17,19-23H2,1-9H3,(H,56,59)(H,57,60)/t25-,29-,30-,31-,32-,33-,34?,35-,37+,38-,39-,40+,41+,42-,43+,44-,45-,46-,47-,48+,49+,50+,51+,53-,54+,55+/m1/s1

InChI Key

METDTOXLWXYZDU-FFXCZBBJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Triterpenoid
Cholestane-skeleton
Steroidal glycoside
23-oxosteroid
Bile acid, alcohol, or derivatives
Oxosteroid
N-acyl-alpha-hexosamine
Oxane
Monosaccharide
Acetamide
Alpha,beta-unsaturated ketone
Tertiary alcohol
Enone
Cyclic alcohol
Acryloyl-group
Secondary alcohol
Ketone
Carboxamide group
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen 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	-0.85	ChemAxon
pKa (Strongest Acidic)	11.62	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	351.41 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	272.34 m³·mol⁻¹	ChemAxon
Polarizability	119.57 Å³	ChemAxon
Number of Rings	8	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Sarasinoside C7 (NP0332194)

MOL for NP0332194 (Sarasinoside C7)

3D MOL for NP0332194 (Sarasinoside C7)

3D SDF for NP0332194 (Sarasinoside C7)

3D-SDF for NP0332194 (Sarasinoside C7)

PDB for NP0332194 (Sarasinoside C7)

3D PDB for NP0332194 (Sarasinoside C7)

SMILES for NP0332194 (Sarasinoside C7)

INCHI for NP0332194 (Sarasinoside C7)

Structure for NP0332194 (Sarasinoside C7)

3D Structure for NP0332194 (Sarasinoside C7)