NP-MRD: Showing NP-Card for foetinoside (NP0041352)

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Record Information

Version

2.0

Created at

2021-06-20 23:17:09 UTC

Updated at

2021-06-30 00:15:49 UTC

NP-MRD ID

NP0041352

Secondary Accession Numbers

None

Natural Product Identification

Common Name

foetinoside

Provided By

JEOL Database JEOL Logo

Description

Foetinoside belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. foetinoside is found in Cimicifuga foetida. foetinoside was first documented in 2012 (PMID: 22689393). Based on a literature review very few articles have been published on Foetinoside.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101173D          

104109  0  0  0  0            999 V2000
    3.2305    1.6347    7.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7231    2.3821    5.8516 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6130    3.2718    5.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8015    3.2514    6.2572 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3266    1.4155    4.7946 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9646    2.2033    3.7760 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3189    0.4793    4.1152 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0283   -0.5809    3.2573 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0990   -1.5288    2.4435 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1832   -2.2953    3.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9636   -2.5085    1.8562 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022   -0.7596    1.3388 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1998    0.0009    0.3031 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4574   -0.6368    0.0943 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4389    0.0320   -1.0387 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0004   -0.3753   -0.6877 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2817    0.9090   -0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489   -0.9608   -1.8647 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1102    0.0105   -3.0673 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2312    0.2433   -3.7414 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -7.0908    2.1950   -0.9373 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0999    3.9457   -3.2231 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9268   -0.1682   -1.3744 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2609   -1.4816    0.4106 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8751   -2.7981   -0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0301    1.0170    7.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3721    0.9927    6.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9360    2.3385    7.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7367    2.6901    4.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4561    3.8533    6.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7232   -0.0070    1.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9709   -0.0610   -0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8845   -0.6588   -1.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4991    1.0304   -1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256    1.6984   -0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006    1.3667    0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6513   -1.8530   -2.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8153   -0.3567   -3.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5127    0.9926   -2.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4804    1.9118   -1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7728    2.6027   -0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3742    4.8033   -2.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6497    4.5474   -2.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5762    1.8222   -3.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4970    3.4067   -4.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6734    0.0140   -0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3140   -1.0199   -1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7653   -1.4239   -0.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8407   -2.9091   -1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

104109  0  0  0  0  0  0  0  0999 V2000
    3.2305    1.6347    7.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7231    2.3821    5.8516 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6130    3.2718    5.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8015    3.2514    6.2572 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3266    1.4155    4.7946 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9646    2.2033    3.7760 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0283   -0.5809    3.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0990   -1.5288    2.4435 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212101173D          

104109  0  0  0  0            999 V2000
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  6 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041352

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])[C@@]1([H])[C@@]([H])(O[H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]4([H])[C@]5(C([H])([H])[C@@]35C([H])([H])C([H])([H])[C@]12C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]1([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])C4(C([H])([H])[H])C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H60O9/c1-29(2)21-8-9-22-32(6)16-19(36)27(33(7,42)12-10-23(38)30(3,4)41)31(32,5)14-15-35(22)18-34(21,35)13-11-24(29)44-28-26(40)25(39)20(37)17-43-28/h19-28,36-42H,8-18H2,1-7H3/t19-,20+,21-,22-,23+,24-,25-,26+,27-,28-,31+,32-,33-,34+,35-/m0/s1

> <INCHI_KEY>
MWJDQBAOVFQNQQ-HIKKOOBWSA-N

> <FORMULA>
C35H60O9

> <MOLECULAR_WEIGHT>
624.856

> <EXACT_MASS>
624.423733512

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
71.15884225678742

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R)-2-{[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(2S,5R)-2,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
1.6063538399999995

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.254361482828525

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.232847045076362

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8757196584017564

> <JCHEM_POLAR_SURFACE_AREA>
160.07

> <JCHEM_REFRACTIVITY>
164.0844

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R)-2-{[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(2S,5R)-2,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

104109  0  0  0  0  0  0  0  0999 V2000
    3.2305    1.6347    7.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7231    2.3821    5.8516 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6130    3.2718    5.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8015    3.2514    6.2572 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3266    1.4155    4.7946 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9646    2.2033    3.7760 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3189    0.4793    4.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0283   -0.5809    3.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0990   -1.5288    2.4435 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1832   -2.2953    3.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 90  1  6
 35 91  1  0
 29 84  1  0
 29 85  1  0
 36 92  1  0
 36 93  1  0
 25 82  1  1
 37 94  1  0
 37 95  1  0
 20 73  1  0
 20 74  1  0
 42100  1  0
 42101  1  0
 41 98  1  0
 41 99  1  0
 39 96  1  0
 39 97  1  0
 19 71  1  0
 19 72  1  0
 15 65  1  0
 15 66  1  0
 44102  1  0
 44103  1  0
 44104  1  0
 13 63  1  1
 10 58  1  0
 10 59  1  0
 10 60  1  0
  8 56  1  0
  8 57  1  0
 17 67  1  0
 17 68  1  0
 17 69  1  0
  7 54  1  0
  7 55  1  0
 23 76  1  0
 23 77  1  0
 23 78  1  0
 14 64  1  0
  5 52  1  1
  4 51  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  3 49  1  0
  3 50  1  0
 24 79  1  0
 24 80  1  0
 24 81  1  0
 11 61  1  0
  6 53  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       3.231   1.635   7.092  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.723   2.382   5.852  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.613   3.272   5.284  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.801   3.251   6.257  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.327   1.416   4.795  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.965   2.203   3.776  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.319   0.479   4.115  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.028  -0.581   3.257  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.099  -1.529   2.443  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.183  -2.295   3.404  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.964  -2.509   1.856  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.302  -0.760   1.339  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.200   0.001   0.303  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.457  -0.637   0.094  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.439   0.032  -1.039  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.000  -0.375  -0.688  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.282   0.909  -0.136  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.149  -0.961  -1.865  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.110   0.011  -3.067  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.231   0.243  -3.741  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.359   0.475  -2.724  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.732   0.852  -3.393  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.199  -0.212  -4.414  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.601   2.189  -4.165  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.797   1.061  -2.271  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.078   1.322  -2.854  0.00  0.00           O+0
HETATM   27  C   UNK     0      -6.743   2.463  -2.300  0.00  0.00           C+0
HETATM   28  O   UNK     0      -7.091   2.195  -0.937  0.00  0.00           O+0
HETATM   29  C   UNK     0      -7.808   3.261  -0.328  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.138   3.495  -1.038  0.00  0.00           C+0
HETATM   31  O   UNK     0      -9.860   4.580  -0.452  0.00  0.00           O+0
HETATM   32  C   UNK     0      -8.861   3.824  -2.503  0.00  0.00           C+0
HETATM   33  O   UNK     0     -10.100   3.946  -3.223  0.00  0.00           O+0
HETATM   34  C   UNK     0      -7.997   2.745  -3.157  0.00  0.00           C+0
HETATM   35  O   UNK     0      -7.645   3.197  -4.477  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.927  -0.168  -1.374  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.599  -0.522  -0.728  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.496  -0.712  -1.753  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.208  -2.100  -2.267  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.213  -1.456  -1.312  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.114  -2.288  -0.013  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.103  -1.808   1.037  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.261  -1.482   0.411  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.875  -2.798  -0.148  0.00  0.00           C+0
HETATM   45  H   UNK     0       4.030   1.017   7.516  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.372   0.993   6.875  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.936   2.338   7.880  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.737   2.690   4.982  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.289   4.010   6.027  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.967   3.845   4.420  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.456   3.853   6.940  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.123   0.827   5.266  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.472   2.875   4.277  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.706  -0.022   4.869  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.658   1.074   3.478  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.739  -0.093   2.580  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.662  -1.194   3.914  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.751  -2.673   4.263  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.758  -3.185   2.931  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.369  -1.670   3.783  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.452  -2.037   1.145  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.723  -0.007   1.885  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.396   1.016   0.668  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.971  -0.061  -0.502  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.885  -0.659  -1.765  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.499   1.030  -1.486  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.226   1.698  -0.892  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.801   1.367   0.710  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.744   0.713   0.185  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.651  -1.853  -2.256  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.815  -0.357  -3.826  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.513   0.993  -2.802  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.448  -0.596  -4.409  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.119   1.115  -4.395  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.060   1.334  -2.106  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.178   0.041  -4.836  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.508  -0.288  -5.260  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.283  -1.207  -3.968  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.568   2.522  -4.560  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.929   2.104  -5.025  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.218   2.983  -3.515  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.480   1.912  -1.651  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.062   3.324  -2.351  0.00  0.00           H+0
HETATM   84  H   UNK     0      -7.192   4.169  -0.313  0.00  0.00           H+0
HETATM   85  H   UNK     0      -7.989   2.996   0.719  0.00  0.00           H+0
HETATM   86  H   UNK     0      -9.773   2.603  -0.980  0.00  0.00           H+0
HETATM   87  H   UNK     0     -10.113   4.308   0.449  0.00  0.00           H+0
HETATM   88  H   UNK     0      -8.374   4.803  -2.591  0.00  0.00           H+0
HETATM   89  H   UNK     0     -10.650   4.547  -2.682  0.00  0.00           H+0
HETATM   90  H   UNK     0      -8.576   1.822  -3.288  0.00  0.00           H+0
HETATM   91  H   UNK     0      -8.497   3.407  -4.907  0.00  0.00           H+0
HETATM   92  H   UNK     0      -5.673   0.014  -0.593  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.314  -1.020  -1.946  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.301   0.271  -0.031  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.765  -1.424  -0.132  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.841  -2.909  -1.908  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.896  -2.286  -3.286  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.083  -2.377   0.484  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.856  -3.315  -0.301  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.011  -2.594   1.792  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.510  -0.942   1.571  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.997  -3.540   0.647  0.00  0.00           H+0
HETATM  103  H   UNK     0       2.855  -2.646  -0.609  0.00  0.00           H+0
HETATM  104  H   UNK     0       1.252  -3.284  -0.903  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    5    4    1    3                                             
CONECT    3    2   48   49   50                                             
CONECT    4    2   51                                                       
CONECT    5    7    2    6   52                                             
CONECT    6    5   53                                                       
CONECT    7    8    5   54   55                                             
CONECT    8    9    7   56   57                                             
CONECT    9   12   10    8   11                                             
CONECT   10    9   58   59   60                                             
CONECT   11    9   61                                                       
CONECT   12   43   13    9   62                                             
CONECT   13   15   12   14   63                                             
CONECT   14   13   64                                                       
CONECT   15   16   13   65   66                                             
CONECT   16   18   43   15   17                                             
CONECT   17   16   67   68   69                                             
CONECT   18   16   70   19   40                                             
CONECT   19   20   18   71   72                                             
CONECT   20   21   19   73   74                                             
CONECT   21   20   22   38   75                                             
CONECT   22   25   23   21   24                                             
CONECT   23   22   76   77   78                                             
CONECT   24   22   79   80   81                                             
CONECT   25   22   26   36   82                                             
CONECT   26   25   27                                                       
CONECT   27   34   28   26   83                                             
CONECT   28   29   27                                                       
CONECT   29   30   28   84   85                                             
CONECT   30   32   29   31   86                                             
CONECT   31   30   87                                                       
CONECT   32   34   30   33   88                                             
CONECT   33   32   89                                                       
CONECT   34   27   32   35   90                                             
CONECT   35   34   91                                                       
CONECT   36   25   37   92   93                                             
CONECT   37   38   36   94   95                                             
CONECT   38   39   40   37   21                                             
CONECT   39   38   40   96   97                                             
CONECT   40   38   18   41   39                                             
CONECT   41   40   42   98   99                                             
CONECT   42   43   41  100  101                                             
CONECT   43   16   12   44   42                                             
CONECT   44   43  102  103  104                                             
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    3                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    4                                                            
CONECT   52    5                                                            
CONECT   53    6                                                            
CONECT   54    7                                                            
CONECT   55    7                                                            
CONECT   56    8                                                            
CONECT   57    8                                                            
CONECT   58   10                                                            
CONECT   59   10                                                            
CONECT   60   10                                                            
CONECT   61   11                                                            
CONECT   62   12                                                            
CONECT   63   13                                                            
CONECT   64   14                                                            
CONECT   65   15                                                            
CONECT   66   15                                                            
CONECT   67   17                                                            
CONECT   68   17                                                            
CONECT   69   17                                                            
CONECT   70   18                                                            
CONECT   71   19                                                            
CONECT   72   19                                                            
CONECT   73   20                                                            
CONECT   74   20                                                            
CONECT   75   21                                                            
CONECT   76   23                                                            
CONECT   77   23                                                            
CONECT   78   23                                                            
CONECT   79   24                                                            
CONECT   80   24                                                            
CONECT   81   24                                                            
CONECT   82   25                                                            
CONECT   83   27                                                            
CONECT   84   29                                                            
CONECT   85   29                                                            
CONECT   86   30                                                            
CONECT   87   31                                                            
CONECT   88   32                                                            
CONECT   89   33                                                            
CONECT   90   34                                                            
CONECT   91   35                                                            
CONECT   92   36                                                            
CONECT   93   36                                                            
CONECT   94   37                                                            
CONECT   95   37                                                            
CONECT   96   39                                                            
CONECT   97   39                                                            
CONECT   98   41                                                            
CONECT   99   41                                                            
CONECT  100   42                                                            
CONECT  101   42                                                            
CONECT  102   44                                                            
CONECT  103   44                                                            
CONECT  104   44                                                            
MASTER        0    0    0    0    0    0    0    0  104    0  218    0
END

RDKit          3D

104109  0  0  0  0  0  0  0  0999 V2000
    3.2305    1.6347    7.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7231    2.3821    5.8516 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6130    3.2718    5.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8015    3.2514    6.2572 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3266    1.4155    4.7946 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9646    2.2033    3.7760 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3189    0.4793    4.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0283   -0.5809    3.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0990   -1.5288    2.4435 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1832   -2.2953    3.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9636   -2.5085    1.8562 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022   -0.7596    1.3388 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1998    0.0009    0.3031 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4574   -0.6368    0.0943 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4389    0.0320   -1.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004   -0.3753   -0.6877 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2817    0.9090   -0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489   -0.9608   -1.8647 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1102    0.0105   -3.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2312    0.2433   -3.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3591    0.4745   -2.7237 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7325    0.8519   -3.3935 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1988   -0.2120   -4.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6011    2.1894   -4.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7971    1.0607   -2.2708 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0783    1.3219   -2.8542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7426    2.4629   -2.3000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0908    2.1950   -0.9373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8080    3.2611   -0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1376    3.4949   -1.0381 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8604    4.5804   -0.4524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8613    3.8237   -2.5035 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0999    3.9457   -3.2231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9973    2.7450   -3.1573 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6447    3.1971   -4.4767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9268   -0.1682   -1.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5987   -0.5221   -0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4960   -0.7122   -1.7528 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2077   -2.1002   -2.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2133   -1.4563   -1.3117 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1137   -2.2875   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1033   -1.8078    1.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2609   -1.4816    0.4106 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8751   -2.7981   -0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0301    1.0170    7.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3721    0.9927    6.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₆₀O₉

Average Mass

624.8560 Da

Monoisotopic Mass

624.42373 Da

IUPAC Name

(2S,3R,4S,5R)-2-{[(1S,3R,6S,8R,11S,12S,14S,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(2S,5R)-2,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl]oxy}oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@]([H])(C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])[C@@]1([H])[C@@]([H])(O[H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]4([H])[C@]5(C([H])([H])[C@@]35C([H])([H])C([H])([H])[C@]12C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]1([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])C4(C([H])([H])[H])C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C35H60O9/c1-29(2)21-8-9-22-32(6)16-19(36)27(33(7,42)12-10-23(38)30(3,4)41)31(32,5)14-15-35(22)18-34(21,35)13-11-24(29)44-28-26(40)25(39)20(37)17-43-28/h19-28,36-42H,8-18H2,1-7H3/t19-,20+,21-,22-,23+,24-,25-,26+,27-,28-,31+,32-,33-,34+,35-/m0/s1

InChI Key

MWJDQBAOVFQNQQ-HIKKOOBWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Actaea cimicifuga	JEOL database	Lu, L., et al, Chem. Pharm. Bull. 60, 571 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Cucurbitacin glycosides

Alternative Parents

Substituents

Cucurbitacin glycoside skeleton
Cycloartanol-skeleton
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Triterpenoid
Tetrahydroxy bile acid, alcohol, or derivatives
25-hydroxysteroid
24-hydroxysteroid
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
20-hydroxysteroid
16-hydroxysteroid
16-beta-hydroxysteroid
Hydroxysteroid
Glycosyl compound
O-glycosyl compound
Oxane
Monosaccharide
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Acetal
Polyol
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organic oxygen compound
Organooxygen 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	2.27	ALOGPS
logP	1.61	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	12.23	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	160.07 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	164.08 m³·mol⁻¹	ChemAxon
Polarizability	71.16 Å³	ChemAxon
Number of Rings	6	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

57385067

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lu L, Chen JC, Li Y, Qing C, Wang YY, Nian Y, Qiu MH: Studies on the constituents of Cimicifuga foetida collected in Guizhou Province and their cytotoxic activities. Chem Pharm Bull (Tokyo). 2012;60(5):571-7. doi: 10.1248/cpb.60.571. [PubMed:22689393 ]
Lu, L., et al. (2012). Lu, L., et al, Chem. Pharm. Bull. 60, 571 (2012). Chem. Pharm. Bull..

Showing NP-Card for foetinoside (NP0041352)

MOL for NP0041352 (foetinoside)

3D MOL for NP0041352 (foetinoside)

3D SDF for NP0041352 (foetinoside)

3D-SDF for NP0041352 (foetinoside)

PDB for NP0041352 (foetinoside)

3D PDB for NP0041352 (foetinoside)

SMILES for NP0041352 (foetinoside)

INCHI for NP0041352 (foetinoside)

Structure for NP0041352 (foetinoside)

3D Structure for NP0041352 (foetinoside)