NP-MRD: Showing NP-Card for 2-butanoyl-6-{[3-butanoyl-5-({3-butanoyl-5-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl}methyl)-2,4,6-trihydroxyphenyl]methyl}-3,5-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one (NP0232883)

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Record Information

Version

2.0

Created at

2022-09-06 14:16:11 UTC

Updated at

2022-09-06 14:16:11 UTC

NP-MRD ID

NP0232883

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-butanoyl-6-{[3-butanoyl-5-({3-butanoyl-5-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl}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-5-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl}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 curcuminoids. These are aromatic compounds containing a curcumin moiety, which is composed of two aryl buten-2-one (feruloyl) chromophores joined by a methylene group. 2-butanoyl-6-{[3-butanoyl-5-({3-butanoyl-5-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl}methyl)-2,4,6-trihydroxyphenyl]methyl}-3,5-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one is found in Dryopteris aitoniana. 2-Butanoyl-6-{[3-butanoyl-5-({3-butanoyl-5-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl}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


  Mrv1533004161507492D          

 62 65  0  0  0  0            999 V2000
  -10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0013   -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
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 15 16  2  0  0  0  0
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 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 15 58  1  0  0  0  0
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 13 60  1  0  0  0  0
  6 60  1  0  0  0  0
 60 61  2  0  0  0  0
 12 62  1  0  0  0  0
M  END

     RDKit          3D

116119  0  0  0  0  0  0  0  0999 V2000
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    8.6919    5.8055    1.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0232883

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(=O)C1=C(O)C(CC2=C(O)C(C(=O)CCC)=C(O)C(CC3=C(O)C(C(=O)CCC)=C(O)C(CC4=C(O)C(C)(C)C(O)=C(C(=O)CCC)C4=O)=C3O)=C2O)=C(O)C(C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C46H54O16/c1-8-12-26(47)30-35(52)19(5)34(51)20(38(30)55)16-21-36(53)22(40(57)31(39(21)56)27(48)13-9-2)17-23-37(54)24(42(59)32(41(23)58)28(49)14-10-3)18-25-43(60)33(29(50)15-11-4)45(62)46(6,7)44(25)61/h51-59,61-62H,8-18H2,1-7H3

> <INCHI_KEY>
XNRRNEGEEBNDJW-UHFFFAOYSA-N

> <FORMULA>
C46H54O16

> <MOLECULAR_WEIGHT>
862.922

> <EXACT_MASS>
862.341185659

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
90.34619515046307

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
11.738287552666666

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-6

> <JCHEM_PKA>
5.015496151882065

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1240570628205

> <JCHEM_PKA_STRONGEST_BASIC>
-5.026137008171621

> <JCHEM_POLAR_SURFACE_AREA>
307.88

> <JCHEM_REFRACTIVITY>
232.38450000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.66e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0     -18.672  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -17.338  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -16.004  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -14.670  -5.390   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0     -14.670  -6.930   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0     -14.670  -2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -12.993  -1.130   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -11.013  -1.130   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.669  -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      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.294 -10.913   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -6.668 -16.170   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -9.336 -16.170   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -10.241 -11.256   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0     -12.003 -11.550   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0     -13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0     -12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0     -12.908  -6.636   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -9.336  -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   60                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13   62                                                  
CONECT   13   12   14   60                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   58                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   50                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   48                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   40                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   38                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   38                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   32   25   39                                                  
CONECT   39   38                                                            
CONECT   40   23   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   48                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   42   20   49                                                  
CONECT   49   48                                                            
CONECT   50   18   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   58                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56                                                            
CONECT   58   52   15   59                                                  
CONECT   59   58                                                            
CONECT   60   13    6   61                                                  
CONECT   61   60                                                            
CONECT   62   12                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  130    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₆H₅₄O₁₆

Average Mass

862.9220 Da

Monoisotopic Mass

862.34119 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCC(=O)C1=C(O)C(CC2=C(O)C(C(=O)CCC)=C(O)C(CC3=C(O)C(C(=O)CCC)=C(O)C(CC4=C(O)C(C)(C)C(O)=C(C(=O)CCC)C4=O)=C3O)=C2O)=C(O)C(C)=C1O

InChI Identifier

InChI=1S/C46H54O16/c1-8-12-26(47)30-35(52)19(5)34(51)20(38(30)55)16-21-36(53)22(40(57)31(39(21)56)27(48)13-9-2)17-23-37(54)24(42(59)32(41(23)58)28(49)14-10-3)18-25-43(60)33(29(50)15-11-4)45(62)46(6,7)44(25)61/h51-59,61-62H,8-18H2,1-7H3

InChI Key

XNRRNEGEEBNDJW-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 aitoniana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as curcuminoids. These are aromatic compounds containing a curcumin moiety, which is composed of two aryl buten-2-one (feruloyl) chromophores joined by a methylene group.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Linear diarylheptanoids

Direct Parent

Curcuminoids

Alternative Parents

Substituents

Bis-desmethoxycurcumin
Alkyl-phenylketone
Diphenylmethane
Acylphloroglucinol derivative
Butyrophenone
Benzenetriol
Phenylketone
Phloroglucinol derivative
Benzoyl
Aryl alkyl ketone
O-cresol
P-cresol
Aryl ketone
Phenol
Toluene
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Ketone
Cyclic ketone
Enol
Polyol
Organic oxide
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
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	3.84	ALOGPS
logP	11.74	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.12	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	-6	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	307.88 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	232.38 m³·mol⁻¹	ChemAxon
Polarizability	90.35 Å³	ChemAxon
Number of Rings	4	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-5-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl}methyl)-2,4,6-trihydroxyphenyl]methyl}-3,5-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one (NP0232883)

MOL for NP0232883 (2-butanoyl-6-{[3-butanoyl-5-({3-butanoyl-5-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl}methyl)-2,4,6-trihydroxyphenyl]methyl}-3,5-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one)

3D MOL for NP0232883 (2-butanoyl-6-{[3-butanoyl-5-({3-butanoyl-5-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl}methyl)-2,4,6-trihydroxyphenyl]methyl}-3,5-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one)

3D SDF for NP0232883 (2-butanoyl-6-{[3-butanoyl-5-({3-butanoyl-5-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl}methyl)-2,4,6-trihydroxyphenyl]methyl}-3,5-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one)

3D-SDF for NP0232883 (2-butanoyl-6-{[3-butanoyl-5-({3-butanoyl-5-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl}methyl)-2,4,6-trihydroxyphenyl]methyl}-3,5-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one)

PDB for NP0232883 (2-butanoyl-6-{[3-butanoyl-5-({3-butanoyl-5-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl}methyl)-2,4,6-trihydroxyphenyl]methyl}-3,5-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one)

3D PDB for NP0232883 (2-butanoyl-6-{[3-butanoyl-5-({3-butanoyl-5-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl}methyl)-2,4,6-trihydroxyphenyl]methyl}-3,5-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one)

SMILES for NP0232883 (2-butanoyl-6-{[3-butanoyl-5-({3-butanoyl-5-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl}methyl)-2,4,6-trihydroxyphenyl]methyl}-3,5-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one)

INCHI for NP0232883 (2-butanoyl-6-{[3-butanoyl-5-({3-butanoyl-5-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl}methyl)-2,4,6-trihydroxyphenyl]methyl}-3,5-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one)

Structure for NP0232883 (2-butanoyl-6-{[3-butanoyl-5-({3-butanoyl-5-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl}methyl)-2,4,6-trihydroxyphenyl]methyl}-3,5-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one)

3D Structure for NP0232883 (2-butanoyl-6-{[3-butanoyl-5-({3-butanoyl-5-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl}methyl)-2,4,6-trihydroxyphenyl]methyl}-3,5-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one)