NP-MRD: Showing NP-Card for Raddeanin A (NP0137325)

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Record Information

Version

2.0

Created at

2022-05-30 16:48:59 UTC

Updated at

2022-05-30 16:48:59 UTC

NP-MRD ID

NP0137325

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Raddeanin A

Description

NSC382873 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. NSC382873 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251509422D          

 63 70  0  0  0  0            999 V2000
   12.2645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9645    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4395    4.6993    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
  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
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 18 19  1  0  0  0  0
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  4 58  1  0  0  0  0
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 60 62  1  0  0  0  0
  2 62  1  0  0  0  0
 62 63  1  0  0  0  0
M  END

     RDKit          3D

139146  0  0  0  0  0  0  0  0999 V2000
    9.1431    3.0065   -1.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004251509422D          

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M  END
> <DATABASE_ID>
NP0137325

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)COC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(O)=O)C2(C)C)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C47H76O16/c1-22-30(50)33(53)35(55)38(59-22)62-37-34(54)32(52)26(20-48)60-40(37)63-36-31(51)25(49)21-58-39(36)61-29-12-13-44(6)27(43(29,4)5)11-14-46(8)28(44)10-9-23-24-19-42(2,3)15-17-47(24,41(56)57)18-16-45(23,46)7/h9,22,24-40,48-55H,10-21H2,1-8H3,(H,56,57)

> <INCHI_KEY>
VQQGPFFHGWNIGX-UHFFFAOYSA-N

> <FORMULA>
C47H76O16

> <MOLECULAR_WEIGHT>
897.109

> <EXACT_MASS>
896.513336367

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
97.57038282638507

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
2.959571405000001

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.026584756127702

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744259169909805

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5268774597296266

> <JCHEM_POLAR_SURFACE_AREA>
254.51999999999995

> <JCHEM_REFRACTIVITY>
223.35820000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      22.894   6.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.354   6.105   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      20.584   4.771   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      19.044   4.771   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      18.274   3.437   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      19.044   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.584   2.104   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      21.354   3.437   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      21.354   0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      22.894   0.770   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      20.584  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.354  -1.897   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      20.584  -3.231   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      19.044  -0.564   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      18.274   0.770   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      16.734   0.770   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      15.964  -0.564   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.734  -1.897   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      18.274  -1.897   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      15.964  -3.231   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      16.734  -4.565   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      14.424  -3.231   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.654  -1.897   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      14.424  -0.564   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.883  -1.090   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.831  -2.080   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.023   3.635   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      11.397   3.643   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      12.650   2.920   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      18.274   6.105   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      16.734   6.105   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      19.044   7.438   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      18.274   8.772   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      20.584   7.438   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      21.354   8.772   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   62                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   58                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15                                                       
CONECT   15   14    6   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   17   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   55                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31   36                                             
CONECT   30   29                                                            
CONECT   31   29   32   55                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36   50                                             
CONECT   35   34                                                            
CONECT   36   34   29   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   50                                                  
CONECT   40   39   41   47                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   40   48   52                                             
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   34   39   51                                             
CONECT   51   50                                                            
CONECT   52   47   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   31   26   56   57                                             
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58    4   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60    2   63                                                  
CONECT   63   62                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  140    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₇H₇₆O₁₆

Average Mass

897.1090 Da

Monoisotopic Mass

896.51334 Da

IUPAC Name

10-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

10-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)COC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(O)=O)C2(C)C)C(O)C(O)C1O

InChI Identifier

InChI=1S/C47H76O16/c1-22-30(50)33(53)35(55)38(59-22)62-37-34(54)32(52)26(20-48)60-40(37)63-36-31(51)25(49)21-58-39(36)61-29-12-13-44(6)27(43(29,4)5)11-14-46(8)28(44)10-9-23-24-19-42(2,3)15-17-47(24,41(56)57)18-16-45(23,46)7/h9,22,24-40,48-55H,10-21H2,1-8H3,(H,56,57)

InChI Key

VQQGPFFHGWNIGX-UHFFFAOYSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Oligosaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Oxacycle
Polyol
Organoheterocyclic compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Primary alcohol
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.89	ALOGPS
logP	2.96	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	4.74	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	254.52 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	223.36 m³·mol⁻¹	ChemAxon
Polarizability	97.57 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

343425

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Raddeanin A (NP0137325)

MOL for NP0137325 (Raddeanin A)

3D MOL for NP0137325 (Raddeanin A)

3D SDF for NP0137325 (Raddeanin A)

3D-SDF for NP0137325 (Raddeanin A)

PDB for NP0137325 (Raddeanin A)

3D PDB for NP0137325 (Raddeanin A)

SMILES for NP0137325 (Raddeanin A)

INCHI for NP0137325 (Raddeanin A)

Structure for NP0137325 (Raddeanin A)

3D Structure for NP0137325 (Raddeanin A)