NP-MRD: Showing NP-Card for 4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-cinnamoylglucoside] (NP0336698)

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Record Information

Version

2.0

Created at

2024-09-11 07:27:42 UTC

Updated at

2024-09-11 07:27:42 UTC

NP-MRD ID

NP0336698

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-cinnamoylglucoside]

Description

Based on a literature review very few articles have been published on 4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-cinnamoylglucoside].

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262309592D          

 44 47  0  0  0  0            999 V2000
   -9.2881    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    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
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    8.2500    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
   -6.4302    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8592   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  2  0  0  0  0
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 43 25  1  0  0  0  0
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 44 30  1  0  0  0  0
 44 31  1  0  0  0  0
M  END


  Mrv2104 05262309592D          

 44 47  0  0  0  0            999 V2000
   -9.2881    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    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
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    8.2500    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
   -6.4302    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   11.9625    0.0000 O   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
   -7.8592   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    9.9000    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
   -5.0013    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14 11  2  0  0  0  0
 18  1  1  0  0  0  0
 18  7  1  0  0  0  0
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 25 17  1  0  0  0  0
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 27 23  2  0  0  0  0
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 28 25  1  0  0  0  0
 29 28  1  0  0  0  0
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 41 17  1  0  0  0  0
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 44 30  1  0  0  0  0
 44 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336698

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)CCC1=CC=C(OC2OC(COC(=O)\C=C\C3=CC=CC=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C32H32O12/c1-18(33)7-8-20-9-12-22(13-10-20)42-32-30(44-31(40)21-15-23(34)27(37)24(35)16-21)29(39)28(38)25(43-32)17-41-26(36)14-11-19-5-3-2-4-6-19/h2-6,9-16,25,28-30,32,34-35,37-39H,7-8,17H2,1H3/b14-11+

> <INCHI_KEY>
AHLBWJHZDLMJOJ-SDNWHVSQNA-N

> <FORMULA>
C32H32O12

> <MOLECULAR_WEIGHT>
608.596

> <EXACT_MASS>
608.18937647

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
62.35219725200919

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dihydroxy-2-[4-(3-oxobutyl)phenoxy]-6-({[(2E)-3-phenylprop-2-enoyl]oxy}methyl)oxan-3-yl 3,4,5-trihydroxybenzoate

> <JCHEM_LOGP>
4.4320494796666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.270685736542418

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.101384946800453

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6498402908380654

> <JCHEM_POLAR_SURFACE_AREA>
189.27999999999994

> <JCHEM_REFRACTIVITY>
154.97540000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-2-[4-(3-oxobutyl)phenoxy]-6-({[(2E)-3-phenylprop-2-enoyl]oxy}methyl)oxan-3-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0     -17.338  13.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -16.004  15.400   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -14.671  16.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -13.337  13.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -12.003  16.170   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.003  13.090   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.669  15.400   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -12.003  17.710   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.669  20.020   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -16.004  13.860   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -13.337  15.400   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.669  18.480   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -10.669  13.860   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -13.337  18.480   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -12.003  20.790   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -13.337  20.020   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.335  15.400   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.668  16.170   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.002  15.400   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.336  17.710   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.002  13.860   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -14.671  13.090   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0     -14.671  17.710   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0     -12.003  22.330   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -6.668  11.550   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0     -14.671  20.790   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -4.001  16.170   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -6.668  17.710   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -8.002  18.480   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -4.001  11.550   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -9.336  13.090   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -6.668  13.090   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -9.336  16.170   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3   19                                                       
CONECT    6    4   19                                                       
CONECT    7    8   18                                                       
CONECT    8    7   20                                                       
CONECT    9   12   20                                                       
CONECT   10   13   20                                                       
CONECT   11   14   19                                                       
CONECT   12    9   22                                                       
CONECT   13   10   22                                                       
CONECT   14   11   26                                                       
CONECT   15   21   23                                                       
CONECT   16   21   24                                                       
CONECT   17   25   41                                                       
CONECT   18    1    7   33                                                  
CONECT   19    5    6   11                                                  
CONECT   20    8    9   10                                                  
CONECT   21   15   16   31                                                  
CONECT   22   12   13   42                                                  
CONECT   23   15   27   34                                                  
CONECT   24   16   27   35                                                  
CONECT   25   17   28   43                                                  
CONECT   26   14   36   41                                                  
CONECT   27   23   24   37                                                  
CONECT   28   25   29   38                                                  
CONECT   29   28   30   39                                                  
CONECT   30   29   32   44                                                  
CONECT   31   21   40   44                                                  
CONECT   32   30   42   43                                                  
CONECT   33   18                                                            
CONECT   34   23                                                            
CONECT   35   24                                                            
CONECT   36   26                                                            
CONECT   37   27                                                            
CONECT   38   28                                                            
CONECT   39   29                                                            
CONECT   40   31                                                            
CONECT   41   17   26                                                       
CONECT   42   22   32                                                       
CONECT   43   25   32                                                       
CONECT   44   30   31                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₂O₁₂

Average Mass

608.5960 Da

Monoisotopic Mass

608.18938 Da

IUPAC Name

4,5-dihydroxy-2-[4-(3-oxobutyl)phenoxy]-6-({[(2E)-3-phenylprop-2-enoyl]oxy}methyl)oxan-3-yl 3,4,5-trihydroxybenzoate

Traditional Name

4,5-dihydroxy-2-[4-(3-oxobutyl)phenoxy]-6-({[(2E)-3-phenylprop-2-enoyl]oxy}methyl)oxan-3-yl 3,4,5-trihydroxybenzoate

CAS Registry Number

Not Available

SMILES

CC(=O)CCC1=CC=C(OC2OC(COC(=O)\C=C\C3=CC=CC=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1

InChI Identifier

InChI=1/C32H32O12/c1-18(33)7-8-20-9-12-22(13-10-20)42-32-30(44-31(40)21-15-23(34)27(37)24(35)16-21)29(39)28(38)25(43-32)17-41-26(36)14-11-19-5-3-2-4-6-19/h2-6,9-16,25,28-30,32,34-35,37-39H,7-8,17H2,1H3/b14-11+

InChI Key

AHLBWJHZDLMJOJ-SDNWHVSQNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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	4.43	ChemAxon
pKa (Strongest Acidic)	8.1	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	189.28 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	154.98 m³·mol⁻¹	ChemAxon
Polarizability	62.35 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

Showing NP-Card for 4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-cinnamoylglucoside] (NP0336698)

MOL for NP0336698 (4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-cinnamoylglucoside])

3D MOL for NP0336698 (4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-cinnamoylglucoside])

3D SDF for NP0336698 (4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-cinnamoylglucoside])

3D-SDF for NP0336698 (4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-cinnamoylglucoside])

PDB for NP0336698 (4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-cinnamoylglucoside])

3D PDB for NP0336698 (4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-cinnamoylglucoside])

SMILES for NP0336698 (4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-cinnamoylglucoside])

INCHI for NP0336698 (4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-cinnamoylglucoside])

Structure for NP0336698 (4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-cinnamoylglucoside])

3D Structure for NP0336698 (4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-cinnamoylglucoside])