Np mrd loader

Showing NP-Card for Vitexin 7-glucoside 2''-p-coumarate (NP0336846)

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Record Information
Version2.0
Created at2024-09-11 08:06:10 UTC
Updated at2024-09-11 08:06:10 UTC
NP-MRD IDNP0336846
Secondary Accession NumbersNone
Natural Product Identification
Common NameVitexin 7-glucoside 2''-p-coumarate
DescriptionVitexin 7-glucoside 2''-p-coumarate belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Based on a literature review very few articles have been published on Vitexin 7-glucoside 2''-p-coumarate.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336846 (Vitexin 7-glucoside 2''-p-coumarate)


  Mrv2104 05262310382D          

 53 58  0  0  0  0            999 V2000
   -1.4294    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
    3.5729    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5717   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5717   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5717    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8580    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2867    3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0017    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 43  1  0  0  0  0
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  3  4  1  0  0  0  0
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  6 11  1  0  0  0  0
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  8  9  2  0  0  0  0
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 41 42  1  0  0  0  0
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 45 52  1  0  0  0  0
 46 47  1  0  0  0  0
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 47 48  1  0  0  0  0
 47 50  1  0  0  0  0
 48 49  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
Download

3D MOL for NP0336846 (Vitexin 7-glucoside 2''-p-coumarate)

Download
3D SDF for NP0336846 (Vitexin 7-glucoside 2''-p-coumarate)

  Mrv2104 05262310382D          

 53 58  0  0  0  0            999 V2000
   -1.4294    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
    3.5729    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7142    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4292   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0006   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2867    3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0017    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7 12  1  0  0  0  0
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 13 14  2  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
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 36 39  2  0  0  0  0
 37 38  2  0  0  0  0
 38 41  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 43 44  1  0  0  0  0
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 45 46  1  0  0  0  0
 45 52  1  0  0  0  0
 46 47  1  0  0  0  0
 46 51  1  0  0  0  0
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 47 50  1  0  0  0  0
 48 49  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336846

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2C2OC(CO)C(O)C(O)C2OC(=O)\C=C\C2=CC=C(O)C=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C36H36O17/c37-13-23-29(45)31(47)35(53-25(43)10-3-15-1-6-17(39)7-2-15)34(50-23)27-22(51-36-32(48)30(46)28(44)24(14-38)52-36)12-20(42)26-19(41)11-21(49-33(26)27)16-4-8-18(40)9-5-16/h1-12,23-24,28-32,34-40,42,44-48H,13-14H2/b10-3+

> <INCHI_KEY>
PXNSTKATGVBLJY-XCVCLJGONA-N

> <FORMULA>
C36H36O17

> <MOLECULAR_WEIGHT>
740.667

> <EXACT_MASS>
740.195249699

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
71.60369501783741

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-8-yl]-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
0.4116255316666653

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.65575175472619

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.23823816656707

> <JCHEM_PKA_STRONGEST_BASIC>
-3.645455536120259

> <JCHEM_POLAR_SURFACE_AREA>
282.59

> <JCHEM_REFRACTIVITY>
179.72519999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-8-yl]-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0336846 (Vitexin 7-glucoside 2''-p-coumarate)
Download
PDB for NP0336846 (Vitexin 7-glucoside 2''-p-coumarate)
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  O   UNK     0      -2.668   3.080   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.001   6.160   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.001   7.700   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.669   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.669   3.850   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       9.337   0.770   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.668   7.700   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.668   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.000   5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.000   3.850   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.668   3.080   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.333   5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.333   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.001   3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.001   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.668   1.540   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.333   0.770   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.333  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.668  -1.540   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.668  -3.080   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -2.668  -1.540   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.001  -1.540   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.001  -3.080   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -4.000   0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.000  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.000  -3.850   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.000  -5.390   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.667  -3.850   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.667  -5.390   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -4.000   3.850   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -5.335   3.080   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -6.667   3.850   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.667   5.390   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.000   5.390   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -2.668   6.160   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -5.335   7.700   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -8.002   6.160   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -8.002   3.080   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -9.337   3.850   0.000  0.00  0.00           O+0
CONECT    1    2   43                                                       
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4                                                            
CONECT    6    7   11                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11    6   10                                                       
CONECT   12    7                                                            
CONECT   13   14                                                            
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   10   15   17                                                  
CONECT   17   16   19                                                       
CONECT   18    4   14   19                                                  
CONECT   19   17   18   20                                                  
CONECT   20    2   19   21                                                  
CONECT   21   20   22   24                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   33                                                       
CONECT   24   21   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   29                                                            
CONECT   29   22   28   30                                                  
CONECT   30   25   29   31                                                  
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33   23   32   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37   41                                                       
CONECT   39   36   40                                                       
CONECT   40   39   41                                                       
CONECT   41   38   40   42                                                  
CONECT   42   41                                                            
CONECT   43    1   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   52                                                  
CONECT   46   45   47   51                                                  
CONECT   47   46   48   50                                                  
CONECT   48   43   47   49                                                  
CONECT   49   48                                                            
CONECT   50   47                                                            
CONECT   51   46                                                            
CONECT   52   45   53                                                       
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

Download
3D PDB for NP0336846 (Vitexin 7-glucoside 2''-p-coumarate)
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SMILES for NP0336846 (Vitexin 7-glucoside 2''-p-coumarate)
OCC1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2C2OC(CO)C(O)C(O)C2OC(=O)\C=C\C2=CC=C(O)C=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O
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INCHI for NP0336846 (Vitexin 7-glucoside 2''-p-coumarate)
InChI=1/C36H36O17/c37-13-23-29(45)31(47)35(53-25(43)10-3-15-1-6-17(39)7-2-15)34(50-23)27-22(51-36-32(48)30(46)28(44)24(14-38)52-36)12-20(42)26-19(41)11-21(49-33(26)27)16-4-8-18(40)9-5-16/h1-12,23-24,28-32,34-40,42,44-48H,13-14H2/b10-3+
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View in JSmol
Synonyms
ValueSource
Vitexin 7-glucoside 2''-p-coumaric acidGenerator
Chemical FormulaC36H36O17
Average Mass740.6670 Da
Monoisotopic Mass740.19525 Da
IUPAC Name4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-8-yl]-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
Traditional Name4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-8-yl]-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
CAS Registry NumberNot Available
SMILES
OCC1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2C2OC(CO)C(O)C(O)C2OC(=O)\C=C\C2=CC=C(O)C=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O
InChI Identifier
InChI=1/C36H36O17/c37-13-23-29(45)31(47)35(53-25(43)10-3-15-1-6-17(39)7-2-15)34(50-23)27-22(51-36-32(48)30(46)28(44)24(14-38)52-36)12-20(42)26-19(41)11-21(49-33(26)27)16-4-8-18(40)9-5-16/h1-12,23-24,28-32,34-40,42,44-48H,13-14H2/b10-3+
InChI KeyPXNSTKATGVBLJY-XCVCLJGONA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassFlavonoid glycosides  
Direct ParentFlavonoid-7-O-glycosides  
Alternative Parents
Substituents
  • Flavonoid-7-o-glycoside
    • 

  • Flavonoid c-glycoside
    • 

  • Flavonoid-8-c-glycoside
    • 

  • 4'-hydroxyflavonoid
    • 

  • Flavone
    • 

  • Hydroxyflavonoid
    • 

  • 5-hydroxyflavonoid
    • 

  • Phenolic glycoside
    • 

  • Coumaric acid ester
    • 

  • Cinnamic acid or derivatives
    • 

  • Coumaric acid or derivatives
    • 

  • Hydroxycinnamic acid or derivatives
    • 

  • Cinnamic acid ester
    • 

  • O-glycosyl compound
    • 

  • Glycosyl compound
    • 

  • C-glycosyl compound
    • 

  • Chromone
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • Styrene
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Fatty acid ester
    • 

  • Pyranone
    • 

  • Oxane
    • 

  • Monocyclic benzene moiety
    • 

  • Fatty acyl
    • 

  • Monosaccharide
    • 

  • Pyran
    • 

  • Benzenoid
    • 

  • Heteroaromatic compound
    • 

  • Vinylogous acid
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Polyol
    • 

  • Oxacycle
    • 

  • Carboxylic acid derivative
    • 

  • Ether
    • 

  • Organoheterocyclic compound
    • 

  • Acetal
    • 

  • Dialkyl ether
    • 

  • Carbonyl group
    • 

  • Primary alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Organooxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.41ChemAxon
pKa (Strongest Acidic)7.24ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area282.59 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity179.73 m³·mol⁻¹ChemAxon
Polarizability71.6 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available