NP-MRD: Showing NP-Card for Mallotophilippen A (NP0024306)

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Record Information

Version

2.0

Created at

2021-06-19 16:43:33 UTC

Updated at

2021-06-29 23:48:33 UTC

NP-MRD ID

NP0024306

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Mallotophilippen A

Provided By

JEOL Database JEOL Logo

Description

Mallotophilippen A is found in Mallotus philippensis. Mallotophilippen A was first documented in 2002 (Daikonya, A., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192118433D          

 70 72  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306192118433D          

 70 72  0  0  0  0            999 V2000
    2.2586    5.0390    3.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0024306

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C([H])=C([H])C(OC2=C(C(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C(O[H])=C1C([H])([H])C1=C(O[H])C(C(=O)C([H])(C([H])([H])[H])C([H])([H])[H])=C(O[H])C(=C1O[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H34O8/c1-8-13(4)21(30)19-26(35)17(24(33)15-9-10-28(6,7)36-27(15)19)11-16-22(31)14(5)23(32)18(25(16)34)20(29)12(2)3/h9-10,12-13,31-35H,8,11H2,1-7H3/t13-/m0/s1

> <INCHI_KEY>
CKDCFMPRWZIMFC-ZDUSSCGKSA-N

> <FORMULA>
C28H34O8

> <MOLECULAR_WEIGHT>
498.572

> <EXACT_MASS>
498.225368055

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
54.274468232430515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-(5,7-dihydroxy-2,2-dimethyl-6-{[2,4,6-trihydroxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl}-2H-chromen-8-yl)-2-methylbutan-1-one

> <ALOGPS_LOGP>
4.44

> <JCHEM_LOGP>
7.958165979

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.152864313102862

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.0480727587888925

> <JCHEM_PKA_STRONGEST_BASIC>
-4.956434377109365

> <JCHEM_POLAR_SURFACE_AREA>
144.52

> <JCHEM_REFRACTIVITY>
138.94369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-(5,7-dihydroxy-2,2-dimethyl-6-{[2,4,6-trihydroxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl}chromen-8-yl)-2-methylbutan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 70 72  0  0  0  0  0  0  0  0999 V2000
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 29 36  1  0
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 17 15  1  0
  5  3  1  0
 36 35  2  0
  5  6  2  0
 25 19  1  0
  3  2  1  0
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  2  1  1  0
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 24 60  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       2.259   5.039   3.199  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.755   4.540   1.850  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.190   3.159   1.482  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.869   2.628   0.217  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.691   3.235   1.203  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.192   4.125   0.506  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.203   2.118   1.607  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.125   1.641   0.654  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.246   2.249  -0.578  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.959   0.542   0.915  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.937   0.052  -0.138  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.382  -1.022  -1.061  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.528  -2.384  -0.727  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.212  -2.676   0.428  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.004  -3.416  -1.524  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.122  -4.862  -1.123  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.386  -3.061  -2.730  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.896  -4.083  -3.510  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.276  -1.717  -3.131  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.651  -1.431  -4.454  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.259  -2.179  -4.827  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.203  -0.330  -5.352  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.144   0.747  -5.559  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.622  -0.939  -6.690  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.734  -0.707  -2.272  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.526   0.594  -2.640  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.862  -0.046   2.187  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.640  -1.124   2.530  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.994   0.461   3.178  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.165   1.551   2.886  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.660   2.128   3.811  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.738   1.599   5.149  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.206   1.223   5.380  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.341   2.741   6.091  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.132   0.402   5.423  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.942  -0.135   4.510  0.00  0.00           C+0
HETATM   37  H   UNK     0       2.691   6.020   3.419  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.169   5.141   3.215  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.555   4.356   4.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.850   4.488   1.884  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.498   5.279   1.081  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.412   2.456   2.288  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.705   3.297  -0.636  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.473   1.644  -0.055  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.949   2.527   0.367  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.860   3.157  -0.497  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.856  -0.302   0.347  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.309   0.895  -0.735  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.528  -3.597   0.377  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.395  -5.500  -1.637  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.925  -4.984  -0.053  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.127  -5.232  -1.350  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.273  -3.693  -4.166  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.101   0.113  -4.911  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.744   0.344  -6.059  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.536   1.565  -6.173  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.187   1.169  -4.604  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.769  -1.381  -7.218  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.066  -0.178  -7.341  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.363  -1.732  -6.540  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.504   1.175  -1.850  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.870  -1.627   1.722  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.864   2.081   5.196  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.384   0.867   6.401  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.523   0.439   4.682  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.968   3.624   5.922  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.692   3.059   5.907  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.430   2.455   7.145  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.094  -0.036   6.418  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.564  -0.994   4.735  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    3    1   40   41                                             
CONECT    3    5    2    4   42                                             
CONECT    4    3   43   44   45                                             
CONECT    5    7    3    6                                                  
CONECT    6    5                                                            
CONECT    7    5   30    8                                                  
CONECT    8    9    7   10                                                  
CONECT    9    8   46                                                       
CONECT   10   11   27    8                                                  
CONECT   11   10   12   47   48                                             
CONECT   12   13   11   25                                                  
CONECT   13   15   12   14                                                  
CONECT   14   13   49                                                       
CONECT   15   17   13   16                                                  
CONECT   16   15   50   51   52                                             
CONECT   17   15   18   19                                                  
CONECT   18   17   53                                                       
CONECT   19   25   17   20                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24   54                                             
CONECT   23   22   55   56   57                                             
CONECT   24   22   58   59   60                                             
CONECT   25   19   12   26                                                  
CONECT   26   25   61                                                       
CONECT   27   28   10   29                                                  
CONECT   28   27   62                                                       
CONECT   29   36   27   30                                                  
CONECT   30   31    7   29                                                  
CONECT   31   32   30                                                       
CONECT   32   35   31   33   34                                             
CONECT   33   32   63   64   65                                             
CONECT   34   32   66   67   68                                             
CONECT   35   36   32   69                                                  
CONECT   36   29   35   70                                                  
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    2                                                            
CONECT   41    2                                                            
CONECT   42    3                                                            
CONECT   43    4                                                            
CONECT   44    4                                                            
CONECT   45    4                                                            
CONECT   46    9                                                            
CONECT   47   11                                                            
CONECT   48   11                                                            
CONECT   49   14                                                            
CONECT   50   16                                                            
CONECT   51   16                                                            
CONECT   52   16                                                            
CONECT   53   18                                                            
CONECT   54   22                                                            
CONECT   55   23                                                            
CONECT   56   23                                                            
CONECT   57   23                                                            
CONECT   58   24                                                            
CONECT   59   24                                                            
CONECT   60   24                                                            
CONECT   61   26                                                            
CONECT   62   28                                                            
CONECT   63   33                                                            
CONECT   64   33                                                            
CONECT   65   33                                                            
CONECT   66   34                                                            
CONECT   67   34                                                            
CONECT   68   34                                                            
CONECT   69   35                                                            
CONECT   70   36                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  144    0
END

RDKit          3D

70 72  0  0  0  0  0  0  0  0999 V2000
    2.2586    5.0390    3.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553    4.5396    1.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3817   -1.0216   -1.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2121   -2.6764    0.4283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0044   -3.4158   -1.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2032   -0.3299   -5.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2062    1.2231    5.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9424   -0.1347    4.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6909    6.0204    3.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1693    5.1410    3.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547    4.3555    4.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8505    4.4884    1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4980    5.2786    1.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7046    3.2965   -0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4725    1.6439   -0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9489    2.5271    0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8635    2.0809    5.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3839    0.8669    6.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5226    0.4390    4.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9682    3.6245    5.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5644   -0.9944    4.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0
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 24 59  1  0
 24 60  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₄O₈

Average Mass

498.5720 Da

Monoisotopic Mass

498.22537 Da

IUPAC Name

(2S)-1-(5,7-dihydroxy-2,2-dimethyl-6-{[2,4,6-trihydroxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl}-2H-chromen-8-yl)-2-methylbutan-1-one

Traditional Name

(2S)-1-(5,7-dihydroxy-2,2-dimethyl-6-{[2,4,6-trihydroxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl}chromen-8-yl)-2-methylbutan-1-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C2C([H])=C([H])C(OC2=C(C(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C(O[H])=C1C([H])([H])C1=C(O[H])C(C(=O)C([H])(C([H])([H])[H])C([H])([H])[H])=C(O[H])C(=C1O[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C28H34O8/c1-8-13(4)21(30)19-26(35)17(24(33)15-9-10-28(6,7)36-27(15)19)11-16-22(31)14(5)23(32)18(25(16)34)20(29)12(2)3/h9-10,12-13,31-35H,8,11H2,1-7H3/t13-/m0/s1

InChI Key

CKDCFMPRWZIMFC-ZDUSSCGKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Mallotus philippensis	JEOL database	Daikonya, A., et al, Chem. Pharm. Bull. 50, 1566 (2002)

Chemical Taxonomy

Classification

Not classified

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	4.44	ALOGPS
logP	7.96	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	7.05	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	144.52 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	138.94 m³·mol⁻¹	ChemAxon
Polarizability	54.27 Å³	ChemAxon
Number of Rings	3	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

Not Available

References

General References

Daikonya, A., et al. (2002). Daikonya, A., et al, Chem. Pharm. Bull. 50, 1566 (2002). Chem. Pharm. Bull..

Showing NP-Card for Mallotophilippen A (NP0024306)

MOL for NP0024306 (Mallotophilippen A)

3D MOL for NP0024306 (Mallotophilippen A)

3D SDF for NP0024306 (Mallotophilippen A)

3D-SDF for NP0024306 (Mallotophilippen A)

PDB for NP0024306 (Mallotophilippen A)

3D PDB for NP0024306 (Mallotophilippen A)

SMILES for NP0024306 (Mallotophilippen A)

INCHI for NP0024306 (Mallotophilippen A)

Structure for NP0024306 (Mallotophilippen A)

3D Structure for NP0024306 (Mallotophilippen A)