NP-MRD: Showing NP-Card for Cerberin (NP0072007)

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Record Information

Version

2.0

Created at

2022-04-28 17:23:38 UTC

Updated at

2022-04-28 17:23:38 UTC

NP-MRD ID

NP0072007

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cerberin

Description

Cerberin 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. Cerberin is an extremely weak basic (essentially neutral) compound (based on its pKa). Cerberin is found in Adenium obesum, Apis cerana, Cerbera adollam, Cerbera manghas L. and Cerbera odollam. Cerberin was first documented in 1964 (PMID: 14202490). Cerberin is a potentially toxic compound (PMID: 15305009) (PMID: 14759549) (PMID: 15507323) (PMID: 4434780).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 08291401082D          

 51 56  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv0541 08291401082D          

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    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7284   -2.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889    2.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2920   -2.0605    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6996   -0.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0452    2.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1041   -2.2057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6360   -1.5750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3557   -0.7991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5435   -0.6539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9799   -1.0895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8377    2.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3844   -2.9816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685   -0.5835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4481   -1.7202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061    2.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0117   -1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8875   -0.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5723   -2.8364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6390    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7314   -0.5086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557    0.8111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027    0.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2951   -0.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9163   -2.3509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8238   -1.4298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1678   -0.9443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0754   -0.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 17  1  1  6  0  0  0
 18  2  1  0  0  0  0
 19 14  2  0  0  0  0
 19 16  1  0  0  0  0
 20  6  1  0  0  0  0
 20 15  1  0  0  0  0
 21  8  1  0  0  0  0
 21 15  1  0  0  0  0
 22 10  1  0  0  0  0
 22 19  1  6  0  0  0
 23  9  1  0  0  0  0
 24  7  1  0  0  0  0
 24 23  1  0  0  0  0
 25 14  1  0  0  0  0
 26 17  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30  3  1  6  0  0  0
 30 11  1  0  0  0  0
 30 20  1  0  0  0  0
 30 23  1  0  0  0  0
 31  4  1  6  0  0  0
 31 12  1  0  0  0  0
 31 22  1  0  0  0  0
 32 13  1  0  0  0  0
 32 24  1  0  0  0  0
 32 31  1  0  0  0  0
 33 18  2  0  0  0  0
 34 25  2  0  0  0  0
 26 35  1  1  0  0  0
 32 36  1  6  0  0  0
 37  5  1  0  0  0  0
 27 37  1  1  0  0  0
 38 16  1  0  0  0  0
 38 25  1  0  0  0  0
 39 17  1  0  0  0  0
 39 29  1  0  0  0  0
 40 18  1  0  0  0  0
 28 40  1  1  0  0  0
 21 41  1  6  0  0  0
 29 41  1  1  0  0  0
 17 42  1  1  0  0  0
 20 43  1  6  0  0  0
 21 44  1  1  0  0  0
 22 45  1  1  0  0  0
 23 46  1  1  0  0  0
 24 47  1  6  0  0  0
 26 48  1  6  0  0  0
 27 49  1  1  0  0  0
 28 50  1  6  0  0  0
 29 51  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0072007

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@]([H])(CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@]1([H])O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(OC)[C@]1([H])OC(C)=O)C1=CC(=O)OC1

> <INCHI_IDENTIFIER>
InChI=1S/C32H48O9/c1-17-26(35)27(37-5)28(40-18(2)33)29(39-17)41-21-8-11-30(3)20(15-21)6-7-24-23(30)9-12-31(4)22(10-13-32(24,31)36)19-14-25(34)38-16-19/h14,17,20-24,26-29,35-36H,6-13,15-16H2,1-5H3/t17-,20+,21-,22+,23-,24+,26-,27+,28-,29-,30-,31+,32-/m0/s1

> <INCHI_KEY>
UYQMTWMXBKEHJQ-IVHDSYOHSA-N

> <FORMULA>
C32H48O9

> <MOLECULAR_WEIGHT>
576.7181

> <EXACT_MASS>
576.329833134

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
62.92498515409831

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5S,6S)-5-hydroxy-2-{[(1S,2S,5S,7R,10R,11S,14R,15R)-11-hydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-4-methoxy-6-methyloxan-3-yl acetate

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
3.4276808219999997

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.129833346905162

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.182635732669397

> <JCHEM_PKA_STRONGEST_BASIC>
0.2422454699934382

> <JCHEM_POLAR_SURFACE_AREA>
120.75000000000003

> <JCHEM_REFRACTIVITY>
148.4129

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5S,6S)-5-hydroxy-2-{[(1S,2S,5S,7R,10R,11S,14R,15R)-11-hydroxy-2,15-dimethyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-4-methoxy-6-methyloxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-AUG-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-AUG-14         0                                  
HETATM    1  C   UNK     0      12.619  -5.024   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.099   0.592   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.487   2.489   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.791   3.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.160  -4.659   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.541  -1.585   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.025  -1.314   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.519   1.947   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.971   2.761   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.495   0.325   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.003   2.218   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.455   3.032   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.770  -0.539   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.439   2.970   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.049  -0.678   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.406   4.499   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.612  -3.846   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.106  -0.585   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.978   3.020   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.533  -0.407   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.042   0.499   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.923   1.804   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.494   1.312   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.502   0.135   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.084   4.418   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.128  -4.117   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.120  -2.940   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.597  -1.492   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.081  -1.221   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.010   1.041   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.462   1.854   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.986   0.406   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      18.629  -2.034   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -1.564   4.846   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      15.651  -5.566   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       5.355  -1.089   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      17.636  -3.211   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       1.131   5.364   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      13.089  -2.398   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      16.590  -0.314   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      13.558   0.228   0.000  0.00  0.00           O+0
HETATM   42  H   UNK     0      14.135  -5.295   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0      10.526   0.770   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      12.565  -0.949   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.411   1.514   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.978   1.583   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0       8.017  -0.136   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0      16.644  -4.388   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0      14.605  -2.669   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0      17.113  -1.763   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0      15.074  -0.043   0.000  0.00  0.00           H+0
CONECT    1   17                                                            
CONECT    2   18                                                            
CONECT    3   30                                                            
CONECT    4   31                                                            
CONECT    5   37                                                            
CONECT    6    7   20                                                       
CONECT    7    6   24                                                       
CONECT    8   11   21                                                       
CONECT    9   12   23                                                       
CONECT   10   13   22                                                       
CONECT   11    8   30                                                       
CONECT   12    9   31                                                       
CONECT   13   10   32                                                       
CONECT   14   19   25                                                       
CONECT   15   20   21                                                       
CONECT   16   19   38                                                       
CONECT   17    1   26   39   42                                             
CONECT   18    2   33   40                                                  
CONECT   19   14   16   22                                                  
CONECT   20    6   15   30   43                                             
CONECT   21    8   15   41   44                                             
CONECT   22   10   19   31   45                                             
CONECT   23    9   24   30   46                                             
CONECT   24    7   23   32   47                                             
CONECT   25   14   34   38                                                  
CONECT   26   17   27   35   48                                             
CONECT   27   26   28   37   49                                             
CONECT   28   27   29   40   50                                             
CONECT   29   28   39   41   51                                             
CONECT   30    3   11   20   23                                             
CONECT   31    4   12   22   32                                             
CONECT   32   13   24   31   36                                             
CONECT   33   18                                                            
CONECT   34   25                                                            
CONECT   35   26                                                            
CONECT   36   32                                                            
CONECT   37    5   27                                                       
CONECT   38   16   25                                                       
CONECT   39   17   29                                                       
CONECT   40   18   28                                                       
CONECT   41   21   29                                                       
CONECT   42   17                                                            
CONECT   43   20                                                            
CONECT   44   21                                                            
CONECT   45   22                                                            
CONECT   46   23                                                            
CONECT   47   24                                                            
CONECT   48   26                                                            
CONECT   49   27                                                            
CONECT   50   28                                                            
CONECT   51   29                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  112    0
END

View in JSmol

Synonyms

Value	Source
2'-Acetylneriifolin	ChEBI
3beta-O-(L-2'-O-Acetylthevetosyl)-14beta-hydroxy-5beta-card-20(22)-enolide	ChEBI
3b-O-(L-2'-O-Acetylthevetosyl)-14b-hydroxy-5b-card-20(22)-enolide	Generator
3Β-O-(L-2'-O-acetylthevetosyl)-14β-hydroxy-5β-card-20(22)-enolide	Generator

Chemical Formula

C₃₂H₄₈O₉

Average Mass

576.7181 Da

Monoisotopic Mass

576.32983 Da

IUPAC Name

(2R,3S,4R,5S,6S)-5-hydroxy-2-{[(1S,2S,5S,7R,10R,11S,14R,15R)-11-hydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-4-methoxy-6-methyloxan-3-yl acetate

Traditional Name

(2R,3S,4R,5S,6S)-5-hydroxy-2-{[(1S,2S,5S,7R,10R,11S,14R,15R)-11-hydroxy-2,15-dimethyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-4-methoxy-6-methyloxan-3-yl acetate

CAS Registry Number

Not Available

SMILES

[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@]([H])(CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@]1([H])O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(OC)[C@]1([H])OC(C)=O)C1=CC(=O)OC1

InChI Identifier

InChI=1S/C32H48O9/c1-17-26(35)27(37-5)28(40-18(2)33)29(39-17)41-21-8-11-30(3)20(15-21)6-7-24-23(30)9-12-31(4)22(10-13-32(24,31)36)19-14-25(34)38-16-19/h14,17,20-24,26-29,35-36H,6-13,15-16H2,1-5H3/t17-,20+,21-,22+,23-,24+,26-,27+,28-,29-,30-,31+,32-/m0/s1

InChI Key

UYQMTWMXBKEHJQ-IVHDSYOHSA-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
Adenium obesum	LOTUS Database	35616633
Apis cerana	LOTUS Database	35616633
Cerbera adollam	Plant	KNApSAcK
Cerbera manghas	Plant	KNApSAcK
Cerbera odollam	LOTUS Database	35616633

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

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

acetate ester (CHEBI:75049 )
monosaccharide derivative (CHEBI:75049 )
cardenolide glycoside (CHEBI:75049 )

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	2.8	ALOGPS
logP	3.43	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	7.18	ChemAxon
pKa (Strongest Basic)	0.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	120.75 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	148.41 m³·mol⁻¹	ChemAxon
Polarizability	62.92 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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

C00031660

Chemspider ID

Not Available

KEGG Compound ID

C19984

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cerberin

METLIN ID

Not Available

PubChem Compound

10031063

PDB ID

Not Available

ChEBI ID

75049

Good Scents ID

Not Available

References

General References

Cheenpracha S, Karalai C, Rat-A-Pa Y, Ponglimanont C, Chantrapromma K: New cytotoxic cardenolide glycoside from the seeds of Cerbera manghas. Chem Pharm Bull (Tokyo). 2004 Aug;52(8):1023-5. doi: 10.1248/cpb.52.1023. [PubMed:15305009 ]
LANG HY, SUN NJ: [STUDIES ON THE CARDIAC GLYCOSIDES OF THEVETIA PERUVIANA MERR. SYN. THEVETIA NERIIFOLIA JUSS. II. ISOLATION AND IDENTIFICATION OF CERBERIN, RUVOSIDE AND A NEW CARDIAC GLYCOSIDE--PERUSITIN]. Yao Xue Xue Bao. 1964 Jul;11:464-72. [PubMed:14202490 ]
Laphookhieo S, Cheenpracha S, Karalai C, Chantrapromma S, Rat-a-Pa Y, Ponglimanont C, Chantrapromma K: Cytotoxic cardenolide glycoside from the seeds of Cerbera odollam. Phytochemistry. 2004 Feb;65(4):507-10. doi: 10.1016/j.phytochem.2003.10.019. [PubMed:14759549 ]
Gaillard Y, Krishnamoorthy A, Bevalot F: Cerbera odollam: a 'suicide tree' and cause of death in the state of Kerala, India. J Ethnopharmacol. 2004 Dec;95(2-3):123-6. doi: 10.1016/j.jep.2004.08.004. [PubMed:15507323 ]
Yen YC: [Cardiac effects of cerberin]. Zhonghua Yi Xue Za Zhi. 1974;(10):642-5, 181. [PubMed:4434780 ]

Showing NP-Card for Cerberin (NP0072007)

MOL for NP0072007 (Cerberin)

3D MOL for NP0072007 (Cerberin)

3D SDF for NP0072007 (Cerberin)

3D-SDF for NP0072007 (Cerberin)

PDB for NP0072007 (Cerberin)

3D PDB for NP0072007 (Cerberin)

SMILES for NP0072007 (Cerberin)

INCHI for NP0072007 (Cerberin)

Structure for NP0072007 (Cerberin)

3D Structure for NP0072007 (Cerberin)