NP-MRD: Showing NP-Card for 2-({3-butanoyl-2,4,6-trihydroxy-5-[(2,4,6-trihydroxy-3,3-dimethyl-5-propanoylcyclohexa-1,4-dien-1-yl)methyl]phenyl}methyl)-3,5-dihydroxy-4,4-dimethyl-6-propanoylcyclohexa-2,5-dien-1-one (NP0224414)

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Record Information

Version

2.0

Created at

2022-09-06 02:46:02 UTC

Updated at

2022-09-06 02:46:02 UTC

NP-MRD ID

NP0224414

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-({3-butanoyl-2,4,6-trihydroxy-5-[(2,4,6-trihydroxy-3,3-dimethyl-5-propanoylcyclohexa-1,4-dien-1-yl)methyl]phenyl}methyl)-3,5-dihydroxy-4,4-dimethyl-6-propanoylcyclohexa-2,5-dien-1-one

Description

2-({3-Butanoyl-2,4,6-trihydroxy-5-[(2,4,6-trihydroxy-3,3-dimethyl-5-propanoylcyclohexa-1,4-dien-1-yl)methyl]phenyl}methyl)-3,5-dihydroxy-4,4-dimethyl-6-propanoylcyclohexa-2,5-dien-1-one belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 2-({3-butanoyl-2,4,6-trihydroxy-5-[(2,4,6-trihydroxy-3,3-dimethyl-5-propanoylcyclohexa-1,4-dien-1-yl)methyl]phenyl}methyl)-3,5-dihydroxy-4,4-dimethyl-6-propanoylcyclohexa-2,5-dien-1-one is found in Dryopteris sieboldii. 2-({3-Butanoyl-2,4,6-trihydroxy-5-[(2,4,6-trihydroxy-3,3-dimethyl-5-propanoylcyclohexa-1,4-dien-1-yl)methyl]phenyl}methyl)-3,5-dihydroxy-4,4-dimethyl-6-propanoylcyclohexa-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


  Mrv1533004251505392D          

 46 48  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1533004251505392D          

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    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0934   -0.8963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131   -0.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737   -0.6055    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
    2.8579   -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
    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
    4.2868   -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
    3.5724   -1.2375    0.0000 O   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
   -0.7145   -3.7125    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6085   -4.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165   -4.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468   -5.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    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
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -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
  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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 17 25  1  0  0  0  0
  9 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 37 42  1  0  0  0  0
 30 42  1  0  0  0  0
 42 43  2  0  0  0  0
 36 44  1  0  0  0  0
 28 45  2  0  0  0  0
  6 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0224414

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C34H42O12/c1-8-11-20(37)21-25(39)14(12-16-27(41)22(18(35)9-2)31(45)33(4,5)29(16)43)24(38)15(26(21)40)13-17-28(42)23(19(36)10-3)32(46)34(6,7)30(17)44/h27,38-41,43-46H,8-13H2,1-7H3

> <INCHI_KEY>
SQCXOFQSIKICLP-UHFFFAOYSA-N

> <FORMULA>
C34H42O12

> <MOLECULAR_WEIGHT>
642.698

> <EXACT_MASS>
642.267626792

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
66.38948661012344

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({3-butanoyl-2,4,6-trihydroxy-5-[(2,4,6-trihydroxy-3,3-dimethyl-5-propanoylcyclohexa-1,4-dien-1-yl)methyl]phenyl}methyl)-3,5-dihydroxy-4,4-dimethyl-6-propanoylcyclohexa-2,5-dien-1-one

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
4.840338134666667

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.481130940470842

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.114815218699815

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4127626898998367

> <JCHEM_POLAR_SURFACE_AREA>
230.11999999999998

> <JCHEM_REFRACTIVITY>
173.22730000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({3-butanoyl-2,4,6-trihydroxy-5-[(2,4,6-trihydroxy-3,3-dimethyl-5-propanoylcyclohexa-1,4-dien-1-yl)methyl]phenyl}methyl)-3,5-dihydroxy-4,4-dimethyl-6-propanoylcyclohexa-2,5-dien-1-one

> <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       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.041  -1.673   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.011  -1.130   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.991  -1.130   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.136  -7.861   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.151  -8.973   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.141 -10.687   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -4.001  -2.310   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   45                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   26                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   19                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18   25                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   11   20                                                  
CONECT   20   19                                                            
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23                                                            
CONECT   25   17                                                            
CONECT   26    9   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   45                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   42                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33   37   44                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40                                                            
CONECT   42   37   30   43                                                  
CONECT   43   42                                                            
CONECT   44   36                                                            
CONECT   45   28    6   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₂O₁₂

Average Mass

642.6980 Da

Monoisotopic Mass

642.26763 Da

IUPAC Name

2-({3-butanoyl-2,4,6-trihydroxy-5-[(2,4,6-trihydroxy-3,3-dimethyl-5-propanoylcyclohexa-1,4-dien-1-yl)methyl]phenyl}methyl)-3,5-dihydroxy-4,4-dimethyl-6-propanoylcyclohexa-2,5-dien-1-one

Traditional Name

2-({3-butanoyl-2,4,6-trihydroxy-5-[(2,4,6-trihydroxy-3,3-dimethyl-5-propanoylcyclohexa-1,4-dien-1-yl)methyl]phenyl}methyl)-3,5-dihydroxy-4,4-dimethyl-6-propanoylcyclohexa-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(C2O)C(=O)CC)=C(O)C(CC2=C(O)C(C)(C)C(O)=C(C(=O)CC)C2=O)=C1O

InChI Identifier

InChI=1S/C34H42O12/c1-8-11-20(37)21-25(39)14(12-16-27(41)22(18(35)9-2)31(45)33(4,5)29(16)43)24(38)15(26(21)40)13-17-28(42)23(19(36)10-3)32(46)34(6,7)30(17)44/h27,38-41,43-46H,8-13H2,1-7H3

InChI Key

SQCXOFQSIKICLP-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 sieboldii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Acylphloroglucinol derivative
Butyrophenone
Benzenetriol
Phloroglucinol derivative
Benzoyl
Aryl alkyl ketone
Phenol
Benzenoid
Monocyclic benzene moiety
Cyclitol or derivatives
Vinylogous acid
Cyclic ketone
Secondary alcohol
Polyol
Enol
Alcohol
Hydrocarbon derivative
Organic oxide
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	2.26	ALOGPS
logP	4.84	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.11	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	230.12 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	173.23 m³·mol⁻¹	ChemAxon
Polarizability	66.39 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

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FoodDB ID

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KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

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PDB ID

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ChEBI ID

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Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-({3-butanoyl-2,4,6-trihydroxy-5-[(2,4,6-trihydroxy-3,3-dimethyl-5-propanoylcyclohexa-1,4-dien-1-yl)methyl]phenyl}methyl)-3,5-dihydroxy-4,4-dimethyl-6-propanoylcyclohexa-2,5-dien-1-one (NP0224414)

MOL for NP0224414 (2-({3-butanoyl-2,4,6-trihydroxy-5-[(2,4,6-trihydroxy-3,3-dimethyl-5-propanoylcyclohexa-1,4-dien-1-yl)methyl]phenyl}methyl)-3,5-dihydroxy-4,4-dimethyl-6-propanoylcyclohexa-2,5-dien-1-one)

3D MOL for NP0224414 (2-({3-butanoyl-2,4,6-trihydroxy-5-[(2,4,6-trihydroxy-3,3-dimethyl-5-propanoylcyclohexa-1,4-dien-1-yl)methyl]phenyl}methyl)-3,5-dihydroxy-4,4-dimethyl-6-propanoylcyclohexa-2,5-dien-1-one)

3D SDF for NP0224414 (2-({3-butanoyl-2,4,6-trihydroxy-5-[(2,4,6-trihydroxy-3,3-dimethyl-5-propanoylcyclohexa-1,4-dien-1-yl)methyl]phenyl}methyl)-3,5-dihydroxy-4,4-dimethyl-6-propanoylcyclohexa-2,5-dien-1-one)

3D-SDF for NP0224414 (2-({3-butanoyl-2,4,6-trihydroxy-5-[(2,4,6-trihydroxy-3,3-dimethyl-5-propanoylcyclohexa-1,4-dien-1-yl)methyl]phenyl}methyl)-3,5-dihydroxy-4,4-dimethyl-6-propanoylcyclohexa-2,5-dien-1-one)

PDB for NP0224414 (2-({3-butanoyl-2,4,6-trihydroxy-5-[(2,4,6-trihydroxy-3,3-dimethyl-5-propanoylcyclohexa-1,4-dien-1-yl)methyl]phenyl}methyl)-3,5-dihydroxy-4,4-dimethyl-6-propanoylcyclohexa-2,5-dien-1-one)

3D PDB for NP0224414 (2-({3-butanoyl-2,4,6-trihydroxy-5-[(2,4,6-trihydroxy-3,3-dimethyl-5-propanoylcyclohexa-1,4-dien-1-yl)methyl]phenyl}methyl)-3,5-dihydroxy-4,4-dimethyl-6-propanoylcyclohexa-2,5-dien-1-one)

SMILES for NP0224414 (2-({3-butanoyl-2,4,6-trihydroxy-5-[(2,4,6-trihydroxy-3,3-dimethyl-5-propanoylcyclohexa-1,4-dien-1-yl)methyl]phenyl}methyl)-3,5-dihydroxy-4,4-dimethyl-6-propanoylcyclohexa-2,5-dien-1-one)

INCHI for NP0224414 (2-({3-butanoyl-2,4,6-trihydroxy-5-[(2,4,6-trihydroxy-3,3-dimethyl-5-propanoylcyclohexa-1,4-dien-1-yl)methyl]phenyl}methyl)-3,5-dihydroxy-4,4-dimethyl-6-propanoylcyclohexa-2,5-dien-1-one)

Structure for NP0224414 (2-({3-butanoyl-2,4,6-trihydroxy-5-[(2,4,6-trihydroxy-3,3-dimethyl-5-propanoylcyclohexa-1,4-dien-1-yl)methyl]phenyl}methyl)-3,5-dihydroxy-4,4-dimethyl-6-propanoylcyclohexa-2,5-dien-1-one)

3D Structure for NP0224414 (2-({3-butanoyl-2,4,6-trihydroxy-5-[(2,4,6-trihydroxy-3,3-dimethyl-5-propanoylcyclohexa-1,4-dien-1-yl)methyl]phenyl}methyl)-3,5-dihydroxy-4,4-dimethyl-6-propanoylcyclohexa-2,5-dien-1-one)