Np mrd loader

Showing NP-Card for Vinaginsenoside R5 (NP0335444)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 01:38:27 UTC
Updated at2024-09-11 01:38:27 UTC
NP-MRD IDNP0335444
Secondary Accession NumbersNone
Natural Product Identification
Common NameVinaginsenoside R5
DescriptionVinaginsenoside R5 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. Based on a literature review very few articles have been published on Vinaginsenoside R5.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335444 (Vinaginsenoside R5)


  Mrv2104 05262304102D          

 66 73  0  0  0  0            999 V2000
   -1.2198   -0.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1591   -0.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7894    6.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2047    5.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0319    2.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2585    1.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4495    2.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121    3.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4449    2.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3991    1.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5250    4.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6836    1.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9582    1.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714    3.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    2.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4567    0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1316   -5.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968   -0.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4439   -4.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9617    3.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630    3.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7412    0.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4182   -5.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8813   -0.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7284   -4.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454    1.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4012    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1144    4.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1764    2.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4203   -6.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792   -1.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0149   -4.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7069   -7.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637   -2.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0171   -3.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0086   -6.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503   -1.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0277    0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7327   -3.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0107   -5.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4524   -0.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6878    0.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4519    5.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0298    1.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1743    1.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4588    1.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2186    3.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8471   -5.8862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990    0.2847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652    4.0028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1167    0.2995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1358   -7.1255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5926   -2.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7006   -4.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090   -7.9543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1616   -3.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6963   -3.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7221   -7.1328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6991    5.8803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4461   -3.4222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7390   -0.5329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7027   -5.4792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1679   -0.5365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7263   -5.4829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7348   -2.1829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3070    4.6206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 20  9  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 15  1  0  0  0  0
 27 10  1  0  0  0  0
 28 11  1  0  0  0  0
 29 20  1  0  0  0  0
 29 21  1  0  0  0  0
 30 23  1  0  0  0  0
 31 24  1  0  0  0  0
 32 25  1  0  0  0  0
 33 30  1  0  0  0  0
 34 31  1  0  0  0  0
 35 32  1  0  0  0  0
 36 33  1  0  0  0  0
 37 34  1  0  0  0  0
 38 22  1  0  0  0  0
 39 35  1  0  0  0  0
 40 36  1  0  0  0  0
 41 37  1  0  0  0  0
 42  1  1  0  0  0  0
 42  2  1  0  0  0  0
 42 27  1  0  0  0  0
 42 38  1  0  0  0  0
 43  3  1  0  0  0  0
 43  4  1  0  0  0  0
 43 28  1  0  0  0  0
 44  5  1  0  0  0  0
 44 12  1  0  0  0  0
 44 26  1  0  0  0  0
 44 38  1  0  0  0  0
 45  6  1  0  0  0  0
 45 13  1  0  0  0  0
 45 29  1  0  0  0  0
 46  7  1  0  0  0  0
 46 16  1  0  0  0  0
 46 26  1  0  0  0  0
 46 45  1  0  0  0  0
 47  8  1  0  0  0  0
 47 14  1  0  0  0  0
 47 20  1  0  0  0  0
 48 17  1  0  0  0  0
 49 18  1  0  0  0  0
 50 21  1  0  0  0  0
 51 27  1  0  0  0  0
 52 30  1  0  0  0  0
 53 31  1  0  0  0  0
 54 32  1  0  0  0  0
 55 33  1  0  0  0  0
 56 34  1  0  0  0  0
 57 35  1  0  0  0  0
 58 36  1  0  0  0  0
 59 43  1  0  0  0  0
 60 19  1  0  0  0  0
 60 39  1  0  0  0  0
 61 22  1  0  0  0  0
 61 41  1  0  0  0  0
 62 23  1  0  0  0  0
 62 40  1  0  0  0  0
 63 24  1  0  0  0  0
 63 41  1  0  0  0  0
 64 25  1  0  0  0  0
 64 40  1  0  0  0  0
 65 37  1  0  0  0  0
 65 39  1  0  0  0  0
 66 28  1  0  0  0  0
 66 47  1  0  0  0  0
M  END
Download

3D MOL for NP0335444 (Vinaginsenoside R5)

Download
3D SDF for NP0335444 (Vinaginsenoside R5)

  Mrv2104 05262304102D          

 66 73  0  0  0  0            999 V2000
   -1.2198   -0.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1591   -0.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7894    6.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2047    5.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0319    2.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2585    1.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4495    2.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121    3.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4449    2.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3991    1.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5250    4.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6836    1.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9582    1.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714    3.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    2.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4567    0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1316   -5.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968   -0.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4439   -4.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9617    3.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630    3.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7412    0.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4182   -5.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8813   -0.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7284   -4.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454    1.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4012    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1144    4.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1764    2.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4203   -6.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792   -1.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0149   -4.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7069   -7.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637   -2.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0171   -3.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0086   -6.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503   -1.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0277    0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7327   -3.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0107   -5.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4524   -0.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6878    0.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4519    5.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0298    1.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1743    1.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4588    1.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2186    3.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8471   -5.8862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990    0.2847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652    4.0028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1167    0.2995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1358   -7.1255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5926   -2.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7006   -4.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090   -7.9543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1616   -3.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6963   -3.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7221   -7.1328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6991    5.8803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4461   -3.4222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7390   -0.5329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7027   -5.4792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1679   -0.5365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7263   -5.4829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7348   -2.1829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3070    4.6206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 20  9  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 15  1  0  0  0  0
 27 10  1  0  0  0  0
 28 11  1  0  0  0  0
 29 20  1  0  0  0  0
 29 21  1  0  0  0  0
 30 23  1  0  0  0  0
 31 24  1  0  0  0  0
 32 25  1  0  0  0  0
 33 30  1  0  0  0  0
 34 31  1  0  0  0  0
 35 32  1  0  0  0  0
 36 33  1  0  0  0  0
 37 34  1  0  0  0  0
 38 22  1  0  0  0  0
 39 35  1  0  0  0  0
 40 36  1  0  0  0  0
 41 37  1  0  0  0  0
 42  1  1  0  0  0  0
 42  2  1  0  0  0  0
 42 27  1  0  0  0  0
 42 38  1  0  0  0  0
 43  3  1  0  0  0  0
 43  4  1  0  0  0  0
 43 28  1  0  0  0  0
 44  5  1  0  0  0  0
 44 12  1  0  0  0  0
 44 26  1  0  0  0  0
 44 38  1  0  0  0  0
 45  6  1  0  0  0  0
 45 13  1  0  0  0  0
 45 29  1  0  0  0  0
 46  7  1  0  0  0  0
 46 16  1  0  0  0  0
 46 26  1  0  0  0  0
 46 45  1  0  0  0  0
 47  8  1  0  0  0  0
 47 14  1  0  0  0  0
 47 20  1  0  0  0  0
 48 17  1  0  0  0  0
 49 18  1  0  0  0  0
 50 21  1  0  0  0  0
 51 27  1  0  0  0  0
 52 30  1  0  0  0  0
 53 31  1  0  0  0  0
 54 32  1  0  0  0  0
 55 33  1  0  0  0  0
 56 34  1  0  0  0  0
 57 35  1  0  0  0  0
 58 36  1  0  0  0  0
 59 43  1  0  0  0  0
 60 19  1  0  0  0  0
 60 39  1  0  0  0  0
 61 22  1  0  0  0  0
 61 41  1  0  0  0  0
 62 23  1  0  0  0  0
 62 40  1  0  0  0  0
 63 24  1  0  0  0  0
 63 41  1  0  0  0  0
 64 25  1  0  0  0  0
 64 40  1  0  0  0  0
 65 37  1  0  0  0  0
 65 39  1  0  0  0  0
 66 28  1  0  0  0  0
 66 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335444

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(O)C1CCC(C)(O1)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1OC1OCC(OC2OC(CO)C(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C47H80O19/c1-42(2)27(51)10-12-44(5)26-15-21(50)29-20(47(8)14-11-28(66-47)43(3,4)59)9-13-45(29,6)46(26,7)16-22(38(42)44)61-41-37(34(56)31(53)24(18-49)63-41)65-39-35(57)32(54)25(19-60-39)64-40-36(58)33(55)30(52)23(17-48)62-40/h20-41,48-59H,9-19H2,1-8H3

> <INCHI_KEY>
KJYLEUAWRQFTNS-UHFFFAOYNA-N

> <FORMULA>
C47H80O19

> <MOLECULAR_WEIGHT>
949.138

> <EXACT_MASS>
948.529380356

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_POLARIZABILITY>
101.13365664746159

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(6-{[2-({7,11-dihydroxy-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-5-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
-1.4377342253333336

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.351737289176466

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.873440698239667

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0939011935168725

> <JCHEM_POLAR_SURFACE_AREA>
307.37000000000006

> <JCHEM_REFRACTIVITY>
228.94330000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[(6-{[2-({7,11-dihydroxy-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1H-cyclopenta[a]phenanthren-5-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335444 (Vinaginsenoside R5)
Download
PDB for NP0335444 (Vinaginsenoside R5)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -2.277  -0.625   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.297  -0.630   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.940  11.752   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.715   9.717   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.060   4.399   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.216   2.086   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.706   4.400   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.503   7.418   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.430   4.382   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.612   2.866   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.447   7.606   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.276   3.632   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.522   3.139   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.413   6.464   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.395   5.165   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.719   1.312   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.979 -10.221   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.714  -1.008   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.695  -7.928   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.529   5.631   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.731   5.932   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.384   0.545   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.647 -10.994   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.378  -1.775   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.360  -8.695   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.391   3.625   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.616   1.326   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.680   8.941   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.063   5.158   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.651 -12.534   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.375  -3.315   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.028  -7.921   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.320 -13.308   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.039  -4.082   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.032  -6.381   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.016 -12.541   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.707  -3.308   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.052   1.319   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.368  -5.615   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.020 -11.001   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.711  -1.768   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.284   0.552   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.310  10.347   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.056   2.859   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.059   3.618   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.723   2.852   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.008   7.094   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -5.315 -10.988   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       6.718   0.531   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       2.735   7.472   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -3.951   0.559   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -3.987 -13.301   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       6.706  -4.089   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -1.308  -8.688   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -1.323 -14.848   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       4.035  -5.622   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -1.300  -5.608   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       1.348 -13.315   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       6.905  10.977   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       2.699  -6.388   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       1.379  -0.995   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -1.312 -10.228   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       4.047  -1.001   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       1.356 -10.235   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       1.372  -4.075   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       6.173   8.625   0.000  0.00  0.00           O+0
CONECT    1   42                                                            
CONECT    2   42                                                            
CONECT    3   43                                                            
CONECT    4   43                                                            
CONECT    5   44                                                            
CONECT    6   45                                                            
CONECT    7   46                                                            
CONECT    8   47                                                            
CONECT    9   13   20                                                       
CONECT   10   12   27                                                       
CONECT   11   14   28                                                       
CONECT   12   10   44                                                       
CONECT   13    9   45                                                       
CONECT   14   11   47                                                       
CONECT   15   21   26                                                       
CONECT   16   22   46                                                       
CONECT   17   23   48                                                       
CONECT   18   24   49                                                       
CONECT   19   25   60                                                       
CONECT   20    9   29   47                                                  
CONECT   21   15   29   50                                                  
CONECT   22   16   38   61                                                  
CONECT   23   17   30   62                                                  
CONECT   24   18   31   63                                                  
CONECT   25   19   32   64                                                  
CONECT   26   15   44   46                                                  
CONECT   27   10   42   51                                                  
CONECT   28   11   43   66                                                  
CONECT   29   20   21   45                                                  
CONECT   30   23   33   52                                                  
CONECT   31   24   34   53                                                  
CONECT   32   25   35   54                                                  
CONECT   33   30   36   55                                                  
CONECT   34   31   37   56                                                  
CONECT   35   32   39   57                                                  
CONECT   36   33   40   58                                                  
CONECT   37   34   41   65                                                  
CONECT   38   22   42   44                                                  
CONECT   39   35   60   65                                                  
CONECT   40   36   62   64                                                  
CONECT   41   37   61   63                                                  
CONECT   42    1    2   27   38                                             
CONECT   43    3    4   28   59                                             
CONECT   44    5   12   26   38                                             
CONECT   45    6   13   29   46                                             
CONECT   46    7   16   26   45                                             
CONECT   47    8   14   20   66                                             
CONECT   48   17                                                            
CONECT   49   18                                                            
CONECT   50   21                                                            
CONECT   51   27                                                            
CONECT   52   30                                                            
CONECT   53   31                                                            
CONECT   54   32                                                            
CONECT   55   33                                                            
CONECT   56   34                                                            
CONECT   57   35                                                            
CONECT   58   36                                                            
CONECT   59   43                                                            
CONECT   60   19   39                                                       
CONECT   61   22   41                                                       
CONECT   62   23   40                                                       
CONECT   63   24   41                                                       
CONECT   64   25   40                                                       
CONECT   65   37   39                                                       
CONECT   66   28   47                                                       
MASTER        0    0    0    0    0    0    0    0   66    0  146    0
END

Download
3D PDB for NP0335444 (Vinaginsenoside R5)
Download
SMILES for NP0335444 (Vinaginsenoside R5)
CC(C)(O)C1CCC(C)(O1)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1OC1OCC(OC2OC(CO)C(O)C(O)C2O)C(O)C1O
Download
INCHI for NP0335444 (Vinaginsenoside R5)
InChI=1/C47H80O19/c1-42(2)27(51)10-12-44(5)26-15-21(50)29-20(47(8)14-11-28(66-47)43(3,4)59)9-13-45(29,6)46(26,7)16-22(38(42)44)61-41-37(34(56)31(53)24(18-49)63-41)65-39-35(57)32(54)25(19-60-39)64-40-36(58)33(55)30(52)23(17-48)62-40/h20-41,48-59H,9-19H2,1-8H3
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC47H80O19
Average Mass949.1380 Da
Monoisotopic Mass948.52938 Da
IUPAC Name2-[(6-{[2-({7,11-dihydroxy-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-5-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-[(6-{[2-({7,11-dihydroxy-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1H-cyclopenta[a]phenanthren-5-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
CC(C)(O)C1CCC(C)(O1)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1OC1OCC(OC2OC(CO)C(O)C(O)C2O)C(O)C1O
InChI Identifier
InChI=1/C47H80O19/c1-42(2)27(51)10-12-44(5)26-15-21(50)29-20(47(8)14-11-28(66-47)43(3,4)59)9-13-45(29,6)46(26,7)16-22(38(42)44)61-41-37(34(56)31(53)24(18-49)63-41)65-39-35(57)32(54)25(19-60-39)64-40-36(58)33(55)30(52)23(17-48)62-40/h20-41,48-59H,9-19H2,1-8H3
InChI KeyKJYLEUAWRQFTNS-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound 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.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTerpene glycosides  
Direct ParentTriterpene saponins  
Alternative Parents
Substituents
  • Triterpene saponin
    • 

  • Triterpenoid
    • 

  • Oligosaccharide
    • 

  • 3-hydroxysteroid
    • 

  • 12-hydroxysteroid
    • 

  • Hydroxysteroid
    • 

  • Steroid
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Oxane
    • 

  • Cyclic alcohol
    • 

  • Tetrahydrofuran
    • 

  • Tertiary alcohol
    • 

  • Secondary alcohol
    • 

  • Acetal
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Polyol
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Primary alcohol
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.4ChemAxon
pKa (Strongest Acidic)11.87ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area307.37 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity228.94 m³·mol⁻¹ChemAxon
Polarizability101.13 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available