NP-MRD: Showing NP-Card for ajugaciliatin F (NP0036125)

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Record Information

Version

2.0

Created at

2021-06-20 19:22:56 UTC

Updated at

2021-06-30 00:07:37 UTC

NP-MRD ID

NP0036125

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ajugaciliatin F

Provided By

JEOL Database JEOL Logo

Description

Ajugaciliatin F is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. ajugaciliatin F is found in Ajuga ciliata. ajugaciliatin F was first documented in 2011 (Guo, P., et al.). Based on a literature review very few articles have been published on ajugaciliatin F.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121223D          

 66 69  0  0  0  0            999 V2000
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   -0.9174    1.4342   -4.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9132    0.9550   -4.8300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6530    1.4551   -2.9720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6871    0.9047   -2.1488 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3034    0.8874   -0.6257 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2859   -0.1076    0.0885 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6450    0.1992   -0.2721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5759    0.1477    0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9200    0.5240    0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 15  1  0  0  0  0
  6  5  1  6  0  0  0
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M  END

     RDKit          3D

 66 69  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306202121223D          

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    1.8008    3.4267   -0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6  5  1  6  0  0  0
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M  END
> <DATABASE_ID>
NP0036125

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1(C([H])([H])Cl)C([H])([H])C([H])([H])[C@@]2([H])O[C@@]([H])(C3=C([H])C(=O)OC3([H])[H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]1(C([H])([H])OC(=O)C([H])([H])[H])[C@]23[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H33ClO8/c1-13-7-19(32-15(3)27)24(12-31-14(2)26)21-17(5-6-23(24,29)11-25)33-18(9-22(13,21)4)16-8-20(28)30-10-16/h8,13,17-19,21,29H,5-7,9-12H2,1-4H3/t13-,17-,18-,19+,21-,22+,23+,24-/m1/s1

> <INCHI_KEY>
YWMLBMVBAIUMOC-ILXDFJSXSA-N

> <FORMULA>
C24H33ClO8

> <MOLECULAR_WEIGHT>
484.97

> <EXACT_MASS>
484.1863957

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
49.78471381411481

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,3R,5S,6R,8S,9R,10R,13R)-8-(acetyloxy)-10-(chloromethyl)-10-hydroxy-5,6-dimethyl-3-(5-oxo-2,5-dihydrofuran-3-yl)-2-oxatricyclo[7.3.1.0^{5,13}]tridecan-9-yl]methyl acetate

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
1.507488796333333

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.472795935914608

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.715929212112214

> <JCHEM_PKA_STRONGEST_BASIC>
-3.46679908147758

> <JCHEM_POLAR_SURFACE_AREA>
108.36000000000001

> <JCHEM_REFRACTIVITY>
117.8171

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,3R,5S,6R,8S,9R,10R,13R)-8-(acetyloxy)-10-(chloromethyl)-10-hydroxy-5,6-dimethyl-3-(5-oxo-2H-furan-3-yl)-2-oxatricyclo[7.3.1.0^{5,13}]tridecan-9-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 66 69  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       0.210   2.074  -5.059  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.917   1.434  -4.309  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.913   0.955  -4.830  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.653   1.455  -2.972  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.687   0.905  -2.149  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.303   0.887  -0.626  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.286  -0.108   0.089  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.645   0.199  -0.272  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.576   0.148   0.717  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.920   0.524   0.175  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.357  -0.156   1.881  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.031  -1.586  -0.249  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.587  -2.024   0.050  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.441  -3.522  -0.245  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.472  -1.116  -0.664  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.526  -1.421  -2.180  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.892  -1.414  -0.085  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.932  -0.384  -0.549  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.271  -0.627   0.063  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.375  -1.041  -0.557  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.427  -1.113   0.454  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.571  -1.466   0.238  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.918  -0.739   1.658  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.541  -0.391   1.498  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.526   0.926  -0.166  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.286   1.336  -0.761  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.053   2.772  -0.291  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.341   3.289  -0.601  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.460   2.379  -0.038  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.710   2.933  -0.489  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.500   2.429   1.523  0.00  0.00           C+0
HETATM   32 Cl   UNK     0      -1.674   4.098   2.161  0.00  0.00          Cl+0
HETATM   33  C   UNK     0       0.155   0.384  -0.315  0.00  0.00           C+0
HETATM   34  H   UNK     0       1.127   1.499  -4.909  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.026   2.088  -6.126  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.343   3.105  -4.719  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.910  -0.101  -2.509  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.603   1.484  -2.316  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.143  -0.024   1.171  0.00  0.00           H+0
HETATM   40  H   UNK     0      -6.211  -0.176  -0.612  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.891   1.547  -0.209  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.662   0.474   0.978  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.723  -2.197   0.346  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.305  -1.805  -1.287  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.444  -1.908   1.135  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.631  -3.752  -1.298  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.159  -4.098   0.350  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.556  -3.889   0.014  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.462  -1.548  -2.624  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.059  -2.360  -2.371  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.048  -0.648  -2.748  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.226  -2.421  -0.360  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.827  -1.392   1.011  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.037  -0.411  -1.641  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.532  -1.287  -1.592  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.941  -1.033   2.148  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.406   0.656   1.784  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.423   1.339  -1.845  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.801   3.427  -0.757  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.249   2.847   0.787  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.436   4.313  -0.222  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.462   3.420  -1.681  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.806   3.815  -0.080  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.608   2.003   1.986  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.382   1.916   1.910  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.224   0.395   0.785  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6    4   37   38                                             
CONECT    6    5   29   33    7                                             
CONECT    7    6   12    8   39                                             
CONECT    8    9    7                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9   40   41   42                                             
CONECT   11    9                                                            
CONECT   12    7   13   43   44                                             
CONECT   13   15   14   12   45                                             
CONECT   14   13   46   47   48                                             
CONECT   15   13   33   17   16                                             
CONECT   16   15   49   50   51                                             
CONECT   17   15   18   52   53                                             
CONECT   18   19   17   25   54                                             
CONECT   19   18   20   24                                                  
CONECT   20   19   21   55                                                  
CONECT   21   20   23   22                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   19   56   57                                             
CONECT   25   26   18                                                       
CONECT   26   33   25   27   58                                             
CONECT   27   28   26   59   60                                             
CONECT   28   27   29   61   62                                             
CONECT   29   30    6   28   31                                             
CONECT   30   29   63                                                       
CONECT   31   29   32   64   65                                             
CONECT   32   31                                                            
CONECT   33   26    6   15   66                                             
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    5                                                            
CONECT   38    5                                                            
CONECT   39    7                                                            
CONECT   40   10                                                            
CONECT   41   10                                                            
CONECT   42   10                                                            
CONECT   43   12                                                            
CONECT   44   12                                                            
CONECT   45   13                                                            
CONECT   46   14                                                            
CONECT   47   14                                                            
CONECT   48   14                                                            
CONECT   49   16                                                            
CONECT   50   16                                                            
CONECT   51   16                                                            
CONECT   52   17                                                            
CONECT   53   17                                                            
CONECT   54   18                                                            
CONECT   55   20                                                            
CONECT   56   24                                                            
CONECT   57   24                                                            
CONECT   58   26                                                            
CONECT   59   27                                                            
CONECT   60   27                                                            
CONECT   61   28                                                            
CONECT   62   28                                                            
CONECT   63   30                                                            
CONECT   64   31                                                            
CONECT   65   31                                                            
CONECT   66   33                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  138    0
END

RDKit          3D

66 69  0  0  0  0  0  0  0  0999 V2000
    0.2101    2.0743   -5.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4720   -1.1163   -0.6644 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.9319   -0.3842   -0.5492 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2709   -0.6271    0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3751   -1.0406   -0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4266   -1.1133    0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5711   -1.4657    0.2383 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6744    4.0982    2.1612 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1548    0.3839   -0.3151 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1270    1.4986   -4.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3431    3.1047   -4.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9103   -0.1007   -2.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6028    1.4837   -2.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -0.0235    1.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2112   -0.1757   -0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8907    1.5466   -0.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4618   -1.5479   -2.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0592   -2.3604   -2.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0481   -0.6483   -2.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2261   -2.4212   -0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8267   -1.3923    1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9406   -1.0329    2.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4234    1.3395   -1.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2489    2.8467    0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3820    1.9155    1.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2240    0.3949    0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 15  1  0
  6  5  1  6
 26 33  1  0
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 29  6  1  0
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 33  6  1  0
  8  9  1  0
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  9 11  2  0
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  7 39  1  1
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  1 34  1  0
  1 35  1  0
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 17 52  1  0
 17 53  1  0
 18 54  1  6
 20 55  1  0
 24 56  1  0
 24 57  1  0
M  END

View in JSmol

Synonyms

Value	Source
(12R)-6alpha,19-Diacetoxy-18-chloro-1beta,12-epoxy-4alpha-hydroxyneo-clerod-13-en-15,16-olide	ChEBI
(12R)-6a,19-Diacetoxy-18-chloro-1b,12-epoxy-4a-hydroxyneo-clerod-13-en-15,16-olide	Generator
(12R)-6Α,19-diacetoxy-18-chloro-1β,12-epoxy-4α-hydroxyneo-clerod-13-en-15,16-olide	Generator

Chemical Formula

C₂₄H₃₃ClO₈

Average Mass

484.9700 Da

Monoisotopic Mass

484.18640 Da

IUPAC Name

[(1R,3R,5S,6R,8S,9R,10R,13R)-8-(acetyloxy)-10-(chloromethyl)-10-hydroxy-5,6-dimethyl-3-(5-oxo-2,5-dihydrofuran-3-yl)-2-oxatricyclo[7.3.1.0^{5,13}]tridecan-9-yl]methyl acetate

Traditional Name

[(1R,3R,5S,6R,8S,9R,10R,13R)-8-(acetyloxy)-10-(chloromethyl)-10-hydroxy-5,6-dimethyl-3-(5-oxo-2H-furan-3-yl)-2-oxatricyclo[7.3.1.0^{5,13}]tridecan-9-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1(C([H])([H])Cl)C([H])([H])C([H])([H])[C@@]2([H])O[C@@]([H])(C3=C([H])C(=O)OC3([H])[H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]1(C([H])([H])OC(=O)C([H])([H])[H])[C@]23[H]

InChI Identifier

InChI=1S/C24H33ClO8/c1-13-7-19(32-15(3)27)24(12-31-14(2)26)21-17(5-6-23(24,29)11-25)33-18(9-22(13,21)4)16-8-20(28)30-10-16/h8,13,17-19,21,29H,5-7,9-12H2,1-4H3/t13-,17-,18-,19+,21-,22+,23+,24-/m1/s1

InChI Key

YWMLBMVBAIUMOC-ILXDFJSXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Ajuga ciliata	JEOL database	Guo, P., et al, J. Nat. Prod. 74, 1575 (2011)

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	2.27	ALOGPS
logP	1.51	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	5.72	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	108.36 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	117.82 m³·mol⁻¹	ChemAxon
Polarizability	49.78 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

26633255

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

69867

Good Scents ID

Not Available

References

General References

Guo, P., et al. (2011). Guo, P., et al, J. Nat. Prod. 74, 1575 (2011). J. Nat. Prod..

Showing NP-Card for ajugaciliatin F (NP0036125)

MOL for NP0036125 (ajugaciliatin F)

3D MOL for NP0036125 (ajugaciliatin F)

3D SDF for NP0036125 (ajugaciliatin F)

3D-SDF for NP0036125 (ajugaciliatin F)

PDB for NP0036125 (ajugaciliatin F)

3D PDB for NP0036125 (ajugaciliatin F)

SMILES for NP0036125 (ajugaciliatin F)

INCHI for NP0036125 (ajugaciliatin F)

Structure for NP0036125 (ajugaciliatin F)

3D Structure for NP0036125 (ajugaciliatin F)