NP-MRD: Showing NP-Card for 2-butanoyl-6-({3-butanoyl-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl}methyl)-3,5-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one (NP0311289)

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Record Information

Version

2.0

Created at

2022-09-11 07:11:11 UTC

Updated at

2022-09-11 07:11:11 UTC

NP-MRD ID

NP0311289

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-butanoyl-6-({3-butanoyl-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl}methyl)-3,5-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one

Description

2-Butanoyl-6-({3-butanoyl-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl}methyl)-3,5-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. 2-butanoyl-6-({3-butanoyl-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl}methyl)-3,5-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one is found in Dryopteris austriaca. 2-Butanoyl-6-({3-butanoyl-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl}methyl)-3,5-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241505492D          

 48 50  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 32 77  1  0
 33 78  1  0
 33 79  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
 36 83  1  0
 38 84  1  0
M  END


  Mrv1533004241505492D          

 48 50  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421   -0.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027   -0.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3242   -4.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6224   -0.8963    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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  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
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 34  2  0  0  0  0
 20 34  1  0  0  0  0
 34 35  1  0  0  0  0
 18 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 38 44  2  0  0  0  0
 15 44  1  0  0  0  0
 44 45  1  0  0  0  0
 13 46  1  0  0  0  0
  6 46  1  0  0  0  0
 46 47  2  0  0  0  0
 12 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0311289

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(=O)C1=C(O)C(CC2=C(O)C(C)(C)C(O)=C(C(=O)CCC)C2=O)=C(O)C(CC2=C(O)C(C)=C(OC)C(C(=O)CCC)=C2O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H44O12/c1-8-11-21(37)24-29(42)18(14-17-27(40)16(4)33(48-7)25(31(17)44)22(38)12-9-2)28(41)19(30(24)43)15-20-32(45)26(23(39)13-10-3)35(47)36(5,6)34(20)46/h40-44,46-47H,8-15H2,1-7H3

> <INCHI_KEY>
OHOLCDPWFPYZOP-UHFFFAOYSA-N

> <FORMULA>
C36H44O12

> <MOLECULAR_WEIGHT>
668.736

> <EXACT_MASS>
668.283276857

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
69.37671473798487

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-butanoyl-6-({3-butanoyl-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl}methyl)-3,5-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
8.050331516

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
5.206357481631878

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1275744092910855

> <JCHEM_PKA_STRONGEST_BASIC>
-5.019423943583807

> <JCHEM_POLAR_SURFACE_AREA>
219.11999999999998

> <JCHEM_REFRACTIVITY>
181.55620000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-butanoyl-6-({3-butanoyl-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl}methyl)-3,5-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.679  -1.130   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.658  -1.130   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -11.805  -7.861   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0     -13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -14.670 -11.550   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -17.338 -11.550   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -20.005 -10.010   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -21.339  -9.240   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -17.338  -6.930   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -14.670  -2.310   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -13.337  -0.000   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -8.628  -1.673   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   46                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13   48                                                  
CONECT   13   12   14   46                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   44                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   36                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   34                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29   34                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   28   20   35                                                  
CONECT   35   34                                                            
CONECT   36   18   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   44                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   38   15   45                                                  
CONECT   45   44                                                            
CONECT   46   13    6   47                                                  
CONECT   47   46                                                            
CONECT   48   12                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₄O₁₂

Average Mass

668.7360 Da

Monoisotopic Mass

668.28328 Da

IUPAC Name

2-butanoyl-6-({3-butanoyl-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl}methyl)-3,5-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one

Traditional Name

2-butanoyl-6-({3-butanoyl-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl}methyl)-3,5-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one

CAS Registry Number

Not Available

SMILES

CCCC(=O)C1=C(O)C(CC2=C(O)C(C)(C)C(O)=C(C(=O)CCC)C2=O)=C(O)C(CC2=C(O)C(C)=C(OC)C(C(=O)CCC)=C2O)=C1O

InChI Identifier

InChI=1S/C36H44O12/c1-8-11-21(37)24-29(42)18(14-17-27(40)16(4)33(48-7)25(31(17)44)22(38)12-9-2)28(41)19(30(24)43)15-20-32(45)26(23(39)13-10-3)35(47)36(5,6)34(20)46/h40-44,46-47H,8-15H2,1-7H3

InChI Key

OHOLCDPWFPYZOP-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

Species Name	Source	Reference
Dryopteris austriaca	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Alkyl-phenylketone
Diphenylmethane
Acylphloroglucinol derivative
Butyrophenone
Methoxyphenol
Benzenetriol
Phenylketone
Phloroglucinol derivative
Phenoxy compound
Anisole
Benzoyl
Methoxybenzene
O-cresol
P-cresol
Phenol ether
Resorcinol
Aryl ketone
Aryl alkyl ketone
Alkyl aryl ether
Phenol
Toluene
Vinylogous acid
Ketone
Cyclic ketone
Ether
Polyol
Enol
Organic oxygen compound
Organooxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	3.85	ALOGPS
logP	8.05	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	3.13	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	219.12 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	181.56 m³·mol⁻¹	ChemAxon
Polarizability	69.38 Å³	ChemAxon
Number of Rings	3	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-butanoyl-6-({3-butanoyl-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl}methyl)-3,5-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one (NP0311289)

MOL for NP0311289 (2-butanoyl-6-({3-butanoyl-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl}methyl)-3,5-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one)

3D MOL for NP0311289 (2-butanoyl-6-({3-butanoyl-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl}methyl)-3,5-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one)

3D SDF for NP0311289 (2-butanoyl-6-({3-butanoyl-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl}methyl)-3,5-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one)

3D-SDF for NP0311289 (2-butanoyl-6-({3-butanoyl-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl}methyl)-3,5-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one)

PDB for NP0311289 (2-butanoyl-6-({3-butanoyl-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl}methyl)-3,5-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one)

3D PDB for NP0311289 (2-butanoyl-6-({3-butanoyl-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl}methyl)-3,5-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one)

SMILES for NP0311289 (2-butanoyl-6-({3-butanoyl-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl}methyl)-3,5-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one)

INCHI for NP0311289 (2-butanoyl-6-({3-butanoyl-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl}methyl)-3,5-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one)

Structure for NP0311289 (2-butanoyl-6-({3-butanoyl-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl}methyl)-3,5-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one)

3D Structure for NP0311289 (2-butanoyl-6-({3-butanoyl-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl}methyl)-3,5-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one)