NP-MRD: Showing NP-Card for Vinaginsenoside R16 (NP0336023)

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Record Information

Version

2.0

Created at

2024-09-11 04:22:46 UTC

Updated at

2024-09-11 04:22:46 UTC

NP-MRD ID

NP0336023

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Vinaginsenoside R16

Description

Vinaginsenoside R16 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Vinaginsenoside R16 was first documented in 2022 (PMID: 35107265). Based on a literature review very few articles have been published on Vinaginsenoside R16.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262306552D          

 64 70  0  0  0  0            999 V2000
   -1.5821   -0.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5821   -1.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8684   -2.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1560   -1.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1560   -0.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8684   -0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5575   -2.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700   -1.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700   -0.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5575   -0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9808   -0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9808    0.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700    0.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5575    0.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606   -0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2406    0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606    0.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700    1.6935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9808   -1.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0164    1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7301    1.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4438    1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1575    1.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8713    1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5850    1.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8713    0.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3756    2.0140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0164    2.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700    0.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1560    0.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2971   -2.0112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2809   -2.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4558   -2.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0110   -1.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0110   -0.7735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7260   -0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4411   -0.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4411   -1.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7260   -2.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7260    0.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4411    0.8767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1562   -0.3609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1562   -2.0112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7260   -2.8362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4411   -3.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1548   -2.8362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8699   -3.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8699   -4.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1548   -4.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4411   -4.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5850   -4.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1548   -5.3144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7260   -4.4865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3756    2.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0906    3.2516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0906    4.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3756    4.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6605    4.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6605    3.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8057    4.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5209    4.0767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3756    5.3144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9454    4.4893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9454    2.8390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 31  1  0  0  0  0
  3  4  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 30  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 27 54  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 39  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 40  1  0  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 38 43  1  0  0  0  0
 39 44  1  0  0  0  0
 40 41  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 50  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 51  1  0  0  0  0
 49 50  1  0  0  0  0
 49 52  1  0  0  0  0
 50 53  1  0  0  0  0
 54 55  1  0  0  0  0
 54 59  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 60  1  0  0  0  0
 57 58  1  0  0  0  0
 57 62  1  0  0  0  0
 58 59  1  0  0  0  0
 58 63  1  0  0  0  0
 59 64  1  0  0  0  0
 60 61  1  0  0  0  0
M  END


  Mrv2104 05262306552D          

 64 70  0  0  0  0            999 V2000
   -1.5821   -0.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5821   -1.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8684   -2.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1560   -1.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1560   -0.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8684   -0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5575   -2.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700   -1.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700   -0.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5575   -0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9808   -0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9808    0.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700    0.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5575    0.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606   -0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2406    0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606    0.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700    1.6935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9808   -1.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0164    1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7301    1.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4438    1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1575    1.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8713    1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5850    1.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8713    0.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3756    2.0140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0164    2.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700    0.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1560    0.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2971   -2.0112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2809   -2.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4558   -2.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0110   -1.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0110   -0.7735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7260   -0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4411   -0.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4411   -1.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7260   -2.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7260    0.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4411    0.8767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1562   -0.3609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1562   -2.0112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7260   -2.8362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4411   -3.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1548   -2.8362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8699   -3.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8699   -4.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1548   -4.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4411   -4.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5850   -4.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1548   -5.3144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7260   -4.4865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3756    2.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0906    3.2516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0906    4.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3756    4.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6605    4.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6605    3.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8057    4.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5209    4.0767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3756    5.3144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9454    4.4893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9454    2.8390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 31  1  0  0  0  0
  3  4  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 30  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
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 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 27 54  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 39  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 40  1  0  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 38 43  1  0  0  0  0
 39 44  1  0  0  0  0
 40 41  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 50  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 51  1  0  0  0  0
 49 50  1  0  0  0  0
 49 52  1  0  0  0  0
 50 53  1  0  0  0  0
 54 55  1  0  0  0  0
 54 59  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 60  1  0  0  0  0
 57 58  1  0  0  0  0
 57 62  1  0  0  0  0
 58 59  1  0  0  0  0
 58 63  1  0  0  0  0
 59 64  1  0  0  0  0
 60 61  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336023

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)C(C)(C)C3CCC21C

> <INCHI_IDENTIFIER>
InChI=1/C47H80O17/c1-22(2)10-9-14-47(8,64-41-38(58)35(55)33(53)26(19-48)60-41)23-11-16-46(7)31(23)24(50)18-29-44(5)15-13-30(43(3,4)28(44)12-17-45(29,46)6)62-42-39(36(56)34(54)27(20-49)61-42)63-40-37(57)32(52)25(51)21-59-40/h10,23-42,48-58H,9,11-21H2,1-8H3

> <INCHI_KEY>
GOHCSRAOXZPHFO-UHFFFAOYNA-N

> <FORMULA>
C47H80O17

> <MOLECULAR_WEIGHT>
917.14

> <EXACT_MASS>
916.539551116

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_POLARIZABILITY>
100.86435303455917

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
0.8497658100000014

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.333000795556053

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.861497798826553

> <JCHEM_PKA_STRONGEST_BASIC>
-3.52658068261673

> <JCHEM_POLAR_SURFACE_AREA>
277.90999999999997

> <JCHEM_REFRACTIVITY>
228.5133000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

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      -2.953  -1.444   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.953  -2.984   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.621  -3.754   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.291  -2.984   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.291  -1.444   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.621  -0.676   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.041  -3.754   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.371  -2.984   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.371  -1.444   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.041  -0.676   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.697  -0.676   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.697   0.856   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.371   1.621   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.041   0.856   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.153  -1.149   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.049   0.091   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.153   1.326   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.371   3.161   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.697  -2.217   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.631   2.789   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.963   3.556   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.295   2.789   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.627   3.556   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.960   2.789   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.292   3.556   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.960   1.249   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.434   3.759   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.631   4.329   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.371   0.096   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.291   0.096   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.288  -3.754   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.391  -5.089   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.851  -5.089   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.621  -2.984   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.621  -1.444   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -6.955  -0.674   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.290  -1.444   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.290  -2.984   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.955  -3.754   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.955   0.866   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -8.290   1.637   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -9.625  -0.674   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -9.625  -3.754   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -6.955  -5.294   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -8.290  -6.064   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -9.622  -5.294   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -10.957  -6.064   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -10.957  -7.607   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -9.622  -8.380   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -8.290  -7.607   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -12.292  -8.377   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -9.622  -9.920   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -6.955  -8.375   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       4.434   5.299   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       5.769   6.070   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       5.769   7.610   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       4.434   8.380   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       3.100   7.610   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       3.100   6.070   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       7.104   8.380   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       8.439   7.610   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       4.434   9.920   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       1.765   8.380   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       1.765   5.299   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   31                                                  
CONECT    3    2    4   32   33                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   30                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   29                                             
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   19                                             
CONECT   12   11   13   17                                                  
CONECT   13   12   14   18                                                  
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   12   16   20                                                  
CONECT   18   13                                                            
CONECT   19   11                                                            
CONECT   20   17   21   27   28                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   20   54                                                       
CONECT   28   20                                                            
CONECT   29    9                                                            
CONECT   30    5                                                            
CONECT   31    2   34                                                       
CONECT   32    3                                                            
CONECT   33    3                                                            
CONECT   34   31   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   40                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39   43                                                  
CONECT   39   34   38   44                                                  
CONECT   40   36   41                                                       
CONECT   41   40                                                            
CONECT   42   37                                                            
CONECT   43   38                                                            
CONECT   44   39   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   51                                                  
CONECT   49   48   50   52                                                  
CONECT   50   45   49   53                                                  
CONECT   51   48                                                            
CONECT   52   49                                                            
CONECT   53   50                                                            
CONECT   54   27   55   59                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   60                                                  
CONECT   57   56   58   62                                                  
CONECT   58   57   59   63                                                  
CONECT   59   54   58   64                                                  
CONECT   60   56   61                                                       
CONECT   61   60                                                            
CONECT   62   57                                                            
CONECT   63   58                                                            
CONECT   64   59                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  140    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₇H₈₀O₁₇

Average Mass

917.1400 Da

Monoisotopic Mass

916.53955 Da

IUPAC Name

2-{[2-(7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-11-hydroxy-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl)-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-{[2-(7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-11-hydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl)-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)C(C)(C)C3CCC21C

InChI Identifier

InChI=1/C47H80O17/c1-22(2)10-9-14-47(8,64-41-38(58)35(55)33(53)26(19-48)60-41)23-11-16-46(7)31(23)24(50)18-29-44(5)15-13-30(43(3,4)28(44)12-17-45(29,46)6)62-42-39(36(56)34(54)27(20-49)61-42)63-40-37(57)32(52)25(51)21-59-40/h10,23-42,48-58H,9,11-21H2,1-8H3

InChI Key

GOHCSRAOXZPHFO-UHFFFAOYNA-N

Experimental Spectra

Not Available

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 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
Steroidal glycoside
12-hydroxysteroid
Hydroxysteroid
Steroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Fatty acyl
Oxane
Cyclic alcohol
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Primary alcohol
Organooxygen compound
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)	11.86	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	277.91 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	228.51 m³·mol⁻¹	ChemAxon
Polarizability	100.86 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

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

Li Y, Li J, Diao M, Peng L, Huang S, Xie N: Characterization of a Group of UDP-Glycosyltransferases Involved in the Biosynthesis of Triterpenoid Saponins of Panax notoginseng. ACS Synth Biol. 2022 Feb 18;11(2):770-779. doi: 10.1021/acssynbio.1c00469. Epub 2022 Feb 2. [PubMed:35107265 ]

Showing NP-Card for Vinaginsenoside R16 (NP0336023)

MOL for NP0336023 (Vinaginsenoside R16)

3D MOL for NP0336023 (Vinaginsenoside R16)

3D SDF for NP0336023 (Vinaginsenoside R16)

3D-SDF for NP0336023 (Vinaginsenoside R16)

PDB for NP0336023 (Vinaginsenoside R16)

3D PDB for NP0336023 (Vinaginsenoside R16)

SMILES for NP0336023 (Vinaginsenoside R16)

INCHI for NP0336023 (Vinaginsenoside R16)

Structure for NP0336023 (Vinaginsenoside R16)

3D Structure for NP0336023 (Vinaginsenoside R16)