NP-MRD: Showing NP-Card for Cerberoside (NP0052134)

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Record Information

Version

2.0

Created at

2022-04-27 23:18:00 UTC

Updated at

2022-04-27 23:18:00 UTC

NP-MRD ID

NP0052134

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cerberoside

Description

4-[(1S,2S,5S,7R,10R,11S,14R,15R)-11-hydroxy-5-{[(2S,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl]-2,5-dihydrofuran-2-one belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety. Cerberoside is found in Cerbera odollam and Thevetia neriifolia. Based on a literature review very few articles have been published on 4-[(1S,2S,5S,7R,10R,11S,14R,15R)-11-hydroxy-5-{[(2S,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl]-2,5-dihydrofuran-2-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282201182D          

 60 67  0  0  1  0            999 V2000
    4.2475    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.3777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9960    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    0.8922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9035    1.6682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4354    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.8134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5596    1.1827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8399    0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.3279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4672    2.1038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9990    2.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    2.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    2.0770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5867    1.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    2.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6883    2.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9686    3.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7611    3.7068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    3.9838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6344    3.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    0.5269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8717    1.8632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5914    2.6391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1232    3.2699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9354    3.1246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2157    2.3487    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6838    1.7180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0278    2.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4672    3.7553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1869    4.5313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7187    5.1620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4384    5.9379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6263    6.0831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0945    5.4524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3748    4.6765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2823    5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7505    4.9669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9384    5.1121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4066    4.4814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5945    4.6266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3142    5.4026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8460    6.0333    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6581    5.8881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5657    6.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7536    6.9544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5021    5.5478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626    3.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6869    3.7055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3460    6.8590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9702    6.5686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308    5.0168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8429    4.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0308    4.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7793    2.7844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  6  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 15 18  1  6  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 12 24  1  6  0  0  0
 11 25  1  6  0  0  0
  5 26  1  6  0  0  0
  2 27  1  6  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 32 34  1  1  0  0  0
 31 35  1  1  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 40 42  1  6  0  0  0
 42 43  1  0  0  0  0
 44 43  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  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
 44 49  1  0  0  0  0
 48 50  1  1  0  0  0
 50 51  1  0  0  0  0
 47 52  1  1  0  0  0
 46 53  1  6  0  0  0
 45 54  1  6  0  0  0
 39 55  1  6  0  0  0
 38 56  1  6  0  0  0
 37 57  1  1  0  0  0
 30 58  1  1  0  0  0
 58 59  1  0  0  0  0
 29 60  1  6  0  0  0
M  END

     RDKit          3D

126133  0  0  0  0  0  0  0  0999 V2000
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   -2.2290   -3.3947   -0.8841 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4245   -1.0839   -1.3410 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3099   -0.9125   -0.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6270   -0.9952   -0.7134 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2059    0.2700   -0.5422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6311    0.0961   -0.4942 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1791    1.4479   -0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4829    1.5650   -1.0225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3593    1.3992   -0.0410 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2302    0.3437   -0.4230 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1625    0.0491    0.5418 C   0  0  2  0  0  0  0  0  0  0  0  0
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  -13.4745   -0.2620    0.9001 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.4389    3.1103    2.4119 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8719   -0.1354    0.9367 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282201182D          

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M  END
> <DATABASE_ID>
NP0052134

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1[C@@H](O)[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](CC[C@]43O)C3=CC(=O)OC3)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H66O18/c1-18-35(60-38-33(50)31(48)29(46)26(59-38)17-55-37-32(49)30(47)28(45)25(15-43)58-37)36(53-4)34(51)39(56-18)57-21-7-10-40(2)20(14-21)5-6-24-23(40)8-11-41(3)22(9-12-42(24,41)52)19-13-27(44)54-16-19/h13,18,20-26,28-39,43,45-52H,5-12,14-17H2,1-4H3/t18-,20-,21+,22-,23+,24-,25-,26-,28+,29+,30-,31+,32-,33-,34-,35+,36-,37-,38+,39-,40+,41-,42+/m1/s1

> <INCHI_KEY>
GZVMBXDQUQRICT-FWZPEVHOSA-N

> <FORMULA>
C42H66O18

> <MOLECULAR_WEIGHT>
858.972

> <EXACT_MASS>
858.424915285

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
90.2824150415006

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1S,2S,5S,7R,10R,11S,14R,15R)-11-hydroxy-5-{[(2S,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
-0.35

> <JCHEM_LOGP>
-0.555115879666665

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.780294949342673

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.182625195567579

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483773177512537

> <JCHEM_POLAR_SURFACE_AREA>
272.97999999999996

> <JCHEM_REFRACTIVITY>
204.08800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1S,2S,5S,7R,10R,11S,14R,15R)-11-hydroxy-5-{[(2S,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       7.929   4.020   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.452   2.572   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.459   1.394   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.943   1.666   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.420   3.114   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.413   4.291   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.904   3.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.911   2.208   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.434   0.759   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.950   0.488   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.395   2.479   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.872   3.927   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.865   5.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.381   4.833   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.667   3.877   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.095   2.398   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.179   1.534   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.612   5.093   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.151   5.043   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.675   6.491   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.154   6.919   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.459   7.436   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.184   6.572   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.200   5.313   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.764   0.984   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.897   4.562   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.968   2.301   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.961   3.478   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.437   4.926   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.430   6.104   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.946   5.833   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.469   4.384   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      12.477   3.207   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      14.985   4.113   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      13.939   7.010   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      13.416   8.458   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.408   9.636   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.885  11.084   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.369  11.355   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.376  10.178   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      11.900   8.729   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       9.860  10.449   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.868   9.272   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       7.352   9.543   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.359   8.365   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.843   8.636   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.320  10.085   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.313  11.262   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       6.828  10.991   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       4.789  12.710   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       3.273  12.982   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       2.804  10.356   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       3.850   7.459   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       6.882   6.917   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      11.846  12.804   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      14.878  12.261   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      15.924   9.365   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      10.907   7.552   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       9.391   7.823   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       8.921   5.197   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   27                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   26                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   14                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12   17   25                                             
CONECT   12   11   13   15   24                                             
CONECT   13   12   14                                                       
CONECT   14   13    7                                                       
CONECT   15   12   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   11                                                       
CONECT   18   15   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   18                                                       
CONECT   24   12                                                            
CONECT   25   11                                                            
CONECT   26    5                                                            
CONECT   27    2   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30   60                                                  
CONECT   30   29   31   58                                                  
CONECT   31   30   32   35                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   28                                                       
CONECT   34   32                                                            
CONECT   35   31   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38   57                                                  
CONECT   38   37   39   56                                                  
CONECT   39   38   40   55                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40   36                                                       
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   46   54                                                  
CONECT   46   45   47   53                                                  
CONECT   47   46   48   52                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48   44                                                       
CONECT   50   48   51                                                       
CONECT   51   50                                                            
CONECT   52   47                                                            
CONECT   53   46                                                            
CONECT   54   45                                                            
CONECT   55   39                                                            
CONECT   56   38                                                            
CONECT   57   37                                                            
CONECT   58   30   59                                                       
CONECT   59   58                                                            
CONECT   60   29                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  134    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₆₆O₁₈

Average Mass

858.9720 Da

Monoisotopic Mass

858.42492 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@@H]1[C@@H](O)[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](CC[C@]43O)C3=CC(=O)OC3)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C42H66O18/c1-18-35(60-38-33(50)31(48)29(46)26(59-38)17-55-37-32(49)30(47)28(45)25(15-43)58-37)36(53-4)34(51)39(56-18)57-21-7-10-40(2)20(14-21)5-6-24-23(40)8-11-41(3)22(9-12-42(24,41)52)19-13-27(44)54-16-19/h13,18,20-26,28-39,43,45-52H,5-12,14-17H2,1-4H3/t18-,20-,21+,22-,23+,24-,25-,26-,28+,29+,30-,31+,32-,33-,34-,35+,36-,37-,38+,39-,40+,41-,42+/m1/s1

InChI Key

GZVMBXDQUQRICT-FWZPEVHOSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Cerbera odollam	Plant	KNApSAcK
Thevetia neriifolia	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Cardenolide glycosides and derivatives

Alternative Parents

Substituents

Cardanolide-glycoside
Steroidal glycoside
Oligosaccharide
Hydroxysteroid
14-hydroxysteroid
O-glycosyl compound
Glycosyl compound
Oxane
2-furanone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Dihydrofuran
Cyclic alcohol
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.35	ALOGPS
logP	-0.56	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	7.18	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	272.98 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	204.09 m³·mol⁻¹	ChemAxon
Polarizability	90.28 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162985812

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Cerberoside (NP0052134)

MOL for NP0052134 (Cerberoside)

3D MOL for NP0052134 (Cerberoside)

3D SDF for NP0052134 (Cerberoside)

3D-SDF for NP0052134 (Cerberoside)

PDB for NP0052134 (Cerberoside)

3D PDB for NP0052134 (Cerberoside)

SMILES for NP0052134 (Cerberoside)

INCHI for NP0052134 (Cerberoside)

Structure for NP0052134 (Cerberoside)

3D Structure for NP0052134 (Cerberoside)