NP-MRD: Showing NP-Card for 25-Anhydrocimigenol 3-O-beta-D-xyloside (NP0137760)

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Record Information

Version

2.0

Created at

2022-05-31 16:32:21 UTC

Updated at

2022-05-31 16:32:22 UTC

NP-MRD ID

NP0137760

Secondary Accession Numbers

None

Natural Product Identification

Common Name

25-Anhydrocimigenol 3-O-beta-D-xyloside

Description

25-Anhydrocimigenol 3-o-beta-D-xyloside belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. 25-Anhydrocimigenol 3-O-beta-D-xyloside is found in Actaea cimicifuga and Actaea racemosa. Based on a literature review very few articles have been published on 25-Anhydrocimigenol 3-o-beta-D-xyloside.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305312218322D          

 55 62  0  0  1  0            999 V2000
    2.9294   -0.2423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7300   -0.4415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0334    0.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8778    0.4993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6979    0.5883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    1.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3795   -0.2105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5604   -0.3095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2118   -0.2438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9033    0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7827    0.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5840    0.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8143   -0.6371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3852   -0.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6155   -0.8338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1864   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9876   -0.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2180   -1.2270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4483   -2.0192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0192   -1.4237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2495   -2.2159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8204   -1.6203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0507   -2.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2811   -3.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7102   -3.8002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1393   -4.3958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9405   -4.5924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9089   -3.6036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1077   -3.4070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3380   -4.1992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6786   -2.8114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4798   -3.0081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8774   -2.6148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6471   -1.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3327   -2.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3143   -2.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8458   -1.6259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0762   -2.4181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2749   -2.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4737   -2.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2434   -1.2327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0115   -0.4409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4432   -1.0397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5936   -1.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7577   -1.5121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0299   -1.9007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7614   -2.3370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0544   -1.0368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4251   -0.7096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4125   -1.6669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   -1.2972    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9380   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8804   -2.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913   -1.2680    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  6  0  0  0
  4  6  1  1  0  0  0
  4  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 15 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  6  0  0  0
 21 20  1  6  0  0  0
 21 22  1  1  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  6  0  0  0
 25 27  1  1  0  0  0
 25 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  6  0  0  0
 28 31  1  0  0  0  0
 21 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  6  0  0  0
 18 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 15 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 13 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
  9 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  1  0  0  0
 45 48  1  0  0  0  0
  7 48  1  0  0  0  0
 48 49  1  6  0  0  0
  2 49  1  0  0  0  0
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  2 51  1  0  0  0  0
 51 52  1  1  0  0  0
 51 53  1  6  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
M  END

     RDKit          3D

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 36 19  1  0
 39 17  1  0
 31 24  1  0
  8 50  1  1
  9 51  1  0
  9 52  1  0
 10 53  1  1
 11 54  1  0
 11 55  1  0
 11 56  1  0
 12 57  1  1
 14 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  0
 16 64  1  0
 18 65  1  0
 18 66  1  0
 20 67  1  0
 20 68  1  0
 21 69  1  0
 21 70  1  0
 22 71  1  6
 24 72  1  6
 26 73  1  0
 26 74  1  0
 27 75  1  1
 28 76  1  0
 29 77  1  6
 30 78  1  0
 31 79  1  1
 32 80  1  0
 34 81  1  0
 34 82  1  0
 34 83  1  0
 35 84  1  0
 35 85  1  0
 35 86  1  0
 36 87  1  6
 37 88  1  0
 37 89  1  0
 38 90  1  0
 38 91  1  0
 39 92  1  1
 41 93  1  0
 41 94  1  0
 41 95  1  0
 42 96  1  6
 43 97  1  0
  4 49  1  1
  3 46  1  0
  3 47  1  0
  3 48  1  0
  1 44  1  0
  1 45  1  0
M  END


  Mrv1652305312218322D          

 55 62  0  0  1  0            999 V2000
    2.9294   -0.2423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7300   -0.4415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0334    0.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8778    0.4993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6979    0.5883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    1.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3795   -0.2105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5604   -0.3095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2118   -0.2438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9033    0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7827    0.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5840    0.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8143   -0.6371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3852   -0.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6155   -0.8338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1864   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9876   -0.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2180   -1.2270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4483   -2.0192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0192   -1.4237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2495   -2.2159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8204   -1.6203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0507   -2.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2811   -3.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7102   -3.8002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1393   -4.3958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9405   -4.5924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9089   -3.6036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1077   -3.4070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3380   -4.1992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6786   -2.8114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4798   -3.0081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8774   -2.6148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6471   -1.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3327   -2.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3143   -2.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8458   -1.6259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0762   -2.4181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2749   -2.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4737   -2.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2434   -1.2327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0115   -0.4409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4432   -1.0397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5936   -1.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7577   -1.5121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0299   -1.9007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7614   -2.3370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0544   -1.0368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4251   -0.7096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4125   -1.6669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   -1.2972    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9380   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8972   -1.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8804   -2.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913   -1.2680    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  6  0  0  0
  4  6  1  1  0  0  0
  4  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 15 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  6  0  0  0
 21 20  1  6  0  0  0
 21 22  1  1  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  6  0  0  0
 25 27  1  1  0  0  0
 25 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  6  0  0  0
 28 31  1  0  0  0  0
 21 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  6  0  0  0
 18 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 15 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 13 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
  9 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  1  0  0  0
 45 48  1  0  0  0  0
  7 48  1  0  0  0  0
 48 49  1  6  0  0  0
  2 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
  2 51  1  0  0  0  0
 51 52  1  1  0  0  0
 51 53  1  6  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0137760

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12C[C@@]([H])(C)[C@]3([H])[C@@]4(C)CC[C@@]56C[C@@]55CC[C@]([H])(O[C@]7([H])OC[C@@]([H])(O)[C@]([H])(O)[C@@]7([H])O)C(C)(C)[C@]5([H])CC[C@@]6([H])[C@]4(C)[C@@]([H])(O)[C@@]3(O1)O[C@]2([H])C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C35H54O8/c1-17(2)26-20-14-18(3)27-31(6)12-13-34-16-33(34)11-10-23(41-28-25(38)24(37)19(36)15-40-28)30(4,5)21(33)8-9-22(34)32(31,7)29(39)35(27,42-20)43-26/h18-29,36-39H,1,8-16H2,2-7H3/t18-,19-,20-,21+,22+,23+,24+,25-,26-,27-,28+,29-,31-,32-,33-,34+,35+/m1/s1

> <INCHI_KEY>
CVBALRXHSITZGC-PVGNLWKZSA-N

> <FORMULA>
C35H54O8

> <MOLECULAR_WEIGHT>
602.809

> <EXACT_MASS>
602.381868699

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
69.18998006525061

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R)-2-{[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22R)-2-hydroxy-3,8,8,17,19-pentamethyl-22-(prop-1-en-2-yl)-23,24-dioxaheptacyclo[19.2.1.0^{1,18}.0^{3,17}.0^{4,14}.0^{7,12}.0^{12,14}]tetracosan-9-yl]oxy}oxane-3,4,5-triol

> <JCHEM_LOGP>
3.950992098

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.842367701237286

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.150684907449824

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265806236668267

> <JCHEM_POLAR_SURFACE_AREA>
117.84000000000002

> <JCHEM_REFRACTIVITY>
157.59080000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R)-2-{[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22R)-2-hydroxy-3,8,8,17,19-pentamethyl-22-(prop-1-en-2-yl)-23,24-dioxaheptacyclo[19.2.1.0^{1,18}.0^{3,17}.0^{4,14}.0^{7,12}.0^{12,14}]tetracosan-9-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-MAY-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-22         0                                  
HETATM    1  H   UNK     0       5.468  -0.452   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       6.963  -0.824   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.529   0.682   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.105   0.932   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0      10.636   1.098   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0       9.703   2.351   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.042  -0.393   0.000  0.00  0.00           C+0
HETATM    8  H   UNK     0       8.513  -0.578   0.000  0.00  0.00           H+0
HETATM    9  C   UNK     0      11.595  -0.455   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.020   0.973   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.661   0.657   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.157   0.289   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.587  -1.189   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.652  -0.078   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.082  -1.556   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.148  -0.445   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.644  -0.812   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.074  -2.290   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0      19.503  -3.769   0.000  0.00  0.00           H+0
HETATM   20  O   UNK     0      20.569  -2.657   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      20.999  -4.136   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0      22.065  -3.025   0.000  0.00  0.00           H+0
HETATM   23  O   UNK     0      22.495  -4.503   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      22.925  -5.982   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.859  -7.094   0.000  0.00  0.00           C+0
HETATM   26  H   UNK     0      20.793  -8.206   0.000  0.00  0.00           H+0
HETATM   27  O   UNK     0      22.289  -8.573   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      20.363  -6.727   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0      18.868  -6.360   0.000  0.00  0.00           H+0
HETATM   30  O   UNK     0      19.298  -7.838   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      19.933  -5.248   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0      21.429  -5.615   0.000  0.00  0.00           H+0
HETATM   33  O   UNK     0      18.438  -4.881   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      18.008  -3.402   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      19.288  -4.259   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.387  -4.811   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.512  -3.035   0.000  0.00  0.00           C+0
HETATM   38  H   UNK     0      16.942  -4.514   0.000  0.00  0.00           H+0
HETATM   39  C   UNK     0      15.447  -4.147   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.951  -3.780   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.521  -2.301   0.000  0.00  0.00           C+0
HETATM   42  H   UNK     0      13.088  -0.823   0.000  0.00  0.00           H+0
HETATM   43  C   UNK     0      12.027  -1.941   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.308  -3.455   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.748  -2.823   0.000  0.00  0.00           C+0
HETATM   46  H   UNK     0       9.389  -3.548   0.000  0.00  0.00           H+0
HETATM   47  O   UNK     0      10.755  -4.362   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       9.435  -1.935   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       8.260  -1.325   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       8.237  -3.111   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       6.757  -2.421   0.000  0.00  0.00           C+0
HETATM   52  H   UNK     0       5.484  -1.555   0.000  0.00  0.00           H+0
HETATM   53  C   UNK     0       5.408  -3.164   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       5.377  -4.704   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.090  -2.367   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   49   51                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4    8    9   48                                             
CONECT    8    7                                                            
CONECT    9    7   10   11   43                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   41                                             
CONECT   14   13   15                                                       
CONECT   15   14   13   16   37                                             
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   34                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23   31                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   21   32   33                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   18   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34   15   38   39                                             
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   13   42   43                                             
CONECT   42   41                                                            
CONECT   43   41    9   44   45                                             
CONECT   44   43                                                            
CONECT   45   43   46   47   48                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   45    7   49   50                                             
CONECT   49   48    2                                                       
CONECT   50   48   51                                                       
CONECT   51   50    2   52   53                                             
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  124    0
END

View in JSmol

Synonyms

Value	Source
25-Anhydrocimigenol 3-O-b-D-xyloside	Generator
25-Anhydrocimigenol 3-O-β-D-xyloside	Generator

Chemical Formula

C₃₅H₅₄O₈

Average Mass

602.8090 Da

Monoisotopic Mass

602.38187 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

181765-11-7

SMILES

[H][C@]12C[C@@]([H])(C)[C@]3([H])[C@@]4(C)CC[C@@]56C[C@@]55CC[C@]([H])(O[C@]7([H])OC[C@@]([H])(O)[C@]([H])(O)[C@@]7([H])O)C(C)(C)[C@]5([H])CC[C@@]6([H])[C@]4(C)[C@@]([H])(O)[C@@]3(O1)O[C@]2([H])C(C)=C

InChI Identifier

InChI=1S/C35H54O8/c1-17(2)26-20-14-18(3)27-31(6)12-13-34-16-33(34)11-10-23(41-28-25(38)24(37)19(36)15-40-28)30(4,5)21(33)8-9-22(34)32(31,7)29(39)35(27,42-20)43-26/h18-29,36-39H,1,8-16H2,2-7H3/t18-,19-,20-,21+,22+,23+,24+,25-,26-,27-,28+,29-,31-,32-,33-,34+,35+/m1/s1

InChI Key

CVBALRXHSITZGC-PVGNLWKZSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Actaea cimicifuga	LOTUS Database	35616633
Actaea racemosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Triterpenoid
15-hydroxysteroid
Hydroxysteroid
Glycosyl compound
O-glycosyl compound
Pentose monosaccharide
Oxepane
Ketal
Oxane
Monosaccharide
Cyclic alcohol
Meta-dioxolane
Secondary alcohol
Oxacycle
Polyol
Organoheterocyclic compound
Acetal
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

triterpenoid (CHEBI:70250 )

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

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

8546867

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15967434

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 25-Anhydrocimigenol 3-O-beta-D-xyloside (NP0137760)

MOL for NP0137760 (25-Anhydrocimigenol 3-O-beta-D-xyloside)

3D MOL for NP0137760 (25-Anhydrocimigenol 3-O-beta-D-xyloside)

3D SDF for NP0137760 (25-Anhydrocimigenol 3-O-beta-D-xyloside)

3D-SDF for NP0137760 (25-Anhydrocimigenol 3-O-beta-D-xyloside)

PDB for NP0137760 (25-Anhydrocimigenol 3-O-beta-D-xyloside)

3D PDB for NP0137760 (25-Anhydrocimigenol 3-O-beta-D-xyloside)

SMILES for NP0137760 (25-Anhydrocimigenol 3-O-beta-D-xyloside)

INCHI for NP0137760 (25-Anhydrocimigenol 3-O-beta-D-xyloside)

Structure for NP0137760 (25-Anhydrocimigenol 3-O-beta-D-xyloside)

3D Structure for NP0137760 (25-Anhydrocimigenol 3-O-beta-D-xyloside)