NP-MRD: Showing NP-Card for Thevetin B (NP0140713)

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Record Information

Version

2.0

Created at

2022-06-29 21:48:13 UTC

Updated at

2022-06-29 21:48:14 UTC

NP-MRD ID

NP0140713

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Thevetin B

Description

Thevetin B 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. Thus, thevetin b is considered to be a sterol. Thevetin B is found in Cerbera manghas, Thevetia neriifolia and Thevetia peruviana. Thevetin B was first documented in 2010 (PMID: 20438743). Based on a literature review a small amount of articles have been published on thevetin B (PMID: 34415825) (PMID: 28066105) (PMID: 22196940) (PMID: 21376490).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292223482D          

 60 67  0  0  1  0            999 V2000
    6.7602    3.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2920    2.8855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1041    3.0307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6360    2.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3557    1.6241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5435    1.4789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0117    2.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5793   -2.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8875    0.9934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7890    5.6987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.0405    4.2921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6966    4.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  6  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 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
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 22 32  1  1  0  0  0
 21 33  1  1  0  0  0
 12 34  1  1  0  0  0
  5 35  1  6  0  0  0
  4 36  1  1  0  0  0
 36 37  1  0  0  0  0
  3 38  1  6  0  0  0
 39 38  1  6  0  0  0
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 42 58  1  1  0  0  0
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 40 60  1  1  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652306292223482D          

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M  END
> <DATABASE_ID>
NP0140713

> <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-/m0/s1

> <INCHI_KEY>
GZVMBXDQUQRICT-RCGIHWJFSA-N

> <FORMULA>
C42H66O18

> <MOLECULAR_WEIGHT>
858.972

> <EXACT_MASS>
858.424915285

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
90.52797367070707

> <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-{[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,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>
204.088

> <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-{[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,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                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      12.619   6.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.612   5.386   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.128   5.657   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.120   4.480   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.597   3.032   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.081   2.761   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.089   3.938   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.978  -1.480   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.406  -2.959   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.131  -3.824   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.081  -5.363   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.084  -2.878   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.439  -1.430   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.355   2.629   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      16.590   1.854   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      17.636   4.751   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      18.629   3.574   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      15.651   7.106   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      14.658   8.283   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.181   9.731   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.189  10.909   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.673  10.638   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.150   9.189   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      13.142   8.012   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      10.634   8.918   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      10.110   7.470   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       8.594   7.199   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.071   5.750   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.555   5.479   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.563   6.657   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.086   8.105   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       7.602   8.376   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       5.093   9.282   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       3.577   9.011   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       4.047   6.386   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       6.032   4.031   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       9.064   4.573   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      11.680  11.815   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      14.712  12.357   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      16.697  10.002   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   38                                                  
CONECT    4    3    5   36                                                  
CONECT    5    4    6   35                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   18   34                                             
CONECT   13   12   14   15                                                  
CONECT   14   13    9                                                       
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   12   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   25   33                                             
CONECT   22   21   17   23   32                                             
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   21   26                                                  
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   26                                                       
CONECT   32   22                                                            
CONECT   33   21                                                            
CONECT   34   12                                                            
CONECT   35    5                                                            
CONECT   36    4   37                                                       
CONECT   37   36                                                            
CONECT   38    3   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41   60                                                  
CONECT   41   40   42   59                                                  
CONECT   42   41   43   58                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43   39                                                       
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   52                                                  
CONECT   48   47   49   57                                                  
CONECT   49   48   50   56                                                  
CONECT   50   49   51   55                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51   47                                                       
CONECT   53   51   54                                                       
CONECT   54   53                                                            
CONECT   55   50                                                            
CONECT   56   49                                                            
CONECT   57   48                                                            
CONECT   58   42                                                            
CONECT   59   41                                                            
CONECT   60   40                                                            
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

Not Available

Traditional Name

Not Available

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-/m0/s1

InChI Key

GZVMBXDQUQRICT-RCGIHWJFSA-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
Cerbera manghas	LOTUS Database	35616633
Thevetia neriifolia	LOTUS Database	35616633
Thevetia peruviana	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
Oligosaccharide
14-hydroxysteroid
Hydroxysteroid
Glycosyl compound
O-glycosyl compound
2-furanone
Oxane
Cyclic alcohol
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Lactone
Polyol
Carboxylic acid derivative
Acetal
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Alcohol
Organooxygen compound
Hydrocarbon derivative
Primary alcohol
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

trisaccharide derivative (CHEBI:27511 )
gentiobiosylthevetoside (CHEBI:27511 )
cardanolide (C08856 )
Cardanolides and derivatives (C08856 )
Cardanolides and derivatives (LMST01120011 )

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

390426

KEGG Compound ID

C08856

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Thevetin

METLIN ID

Not Available

PubChem Compound

441850

PDB ID

Not Available

ChEBI ID

27511

Good Scents ID

Not Available

References

General References

Shin D, Kang HS, Park EM, Kim J, Kwon J, Suh J, Moon G: Authentication of tejocote (Crataegus mexicana) dietary supplements based on DNA barcoding and chemical profiling. Food Addit Contam Part A Chem Anal Control Expo Risk Assess. 2021 Dec;38(12):1985-1994. doi: 10.1080/19440049.2021.1964701. Epub 2021 Aug 20. [PubMed:34415825 ]
Samanta J, Bhattacharya S, Rana AC: Antifertility activity of Thevetia peruviana (Pers.) K. Schum leaf in female Sprague-Dawley rat. Indian J Pharmacol. 2016 Nov-Dec;48(6):669-674. doi: 10.4103/0253-7613.194861. [PubMed:28066105 ]
Kohls S, Scholz-Bottcher BM, Teske J, Zark P, Rullkotter J: Cardiac glycosides from Yellow Oleander (Thevetia peruviana) seeds. Phytochemistry. 2012 Mar;75:114-27. doi: 10.1016/j.phytochem.2011.11.019. Epub 2011 Dec 22. [PubMed:22196940 ]
Kohls S, Scholz-Bottcher B, Rullkotter J, Teske J: Method validation of a survey of thevetia cardiac glycosides in serum samples. Forensic Sci Int. 2012 Feb 10;215(1-3):146-51. doi: 10.1016/j.forsciint.2011.02.013. Epub 2011 Mar 3. [PubMed:21376490 ]
Bandara V, Weinstein SA, White J, Eddleston M: A review of the natural history, toxinology, diagnosis and clinical management of Nerium oleander (common oleander) and Thevetia peruviana (yellow oleander) poisoning. Toxicon. 2010 Sep 1;56(3):273-81. doi: 10.1016/j.toxicon.2010.03.026. Epub 2010 May 8. [PubMed:20438743 ]

Showing NP-Card for Thevetin B (NP0140713)

MOL for NP0140713 (Thevetin B)

3D MOL for NP0140713 (Thevetin B)

3D SDF for NP0140713 (Thevetin B)

3D-SDF for NP0140713 (Thevetin B)

PDB for NP0140713 (Thevetin B)

3D PDB for NP0140713 (Thevetin B)

SMILES for NP0140713 (Thevetin B)

INCHI for NP0140713 (Thevetin B)

Structure for NP0140713 (Thevetin B)

3D Structure for NP0140713 (Thevetin B)