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Showing NP-Card for Hesperetin 5-glucuronide (NP0334509)

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Record Information
Version2.0
Created at2024-09-09 23:58:42 UTC
Updated at2024-09-09 23:58:43 UTC
NP-MRD IDNP0334509
Secondary Accession NumbersNone
Natural Product Identification
Common NameHesperetin 5-glucuronide
DescriptionNULL
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0334509 (Hesperetin 5-glucuronide)


  Mrv1652310111917112D          

 40 43  0  0  1  0            999 V2000
    7.8592   -1.2375    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
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    3.5724    1.2375    0.0000 C   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
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   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
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   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
    2.1434    3.7125    0.0000 O   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
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  8  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  3  1  0  0  0  0
 12 10  2  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  2  0  0  0  0
 16 11  1  0  0  0  0
 16 14  2  0  0  0  0
 16 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 20 21  1  1  0  0  0
 22 19  1  0  0  0  0
 23  9  1  0  0  0  0
 24 10  1  0  0  0  0
 25 11  2  0  0  0  0
 17 26  1  6  0  0  0
 18 27  1  1  0  0  0
 19 28  1  1  0  0  0
 29 21  2  0  0  0  0
 30 21  1  0  0  0  0
 31  1  1  0  0  0  0
 31 12  1  0  0  0  0
 32 13  1  0  0  0  0
 32 14  1  0  0  0  0
 33 15  1  0  0  0  0
 22 33  1  6  0  0  0
 34 20  1  0  0  0  0
 34 22  1  0  0  0  0
 35 13  1  0  0  0  0
 17 36  1  1  0  0  0
 18 37  1  6  0  0  0
 19 38  1  6  0  0  0
 20 39  1  1  0  0  0
 22 40  1  1  0  0  0
M  END
Download

3D MOL for NP0334509 (Hesperetin 5-glucuronide)

Download
3D SDF for NP0334509 (Hesperetin 5-glucuronide)

  Mrv1652310111917112D          

 40 43  0  0  1  0            999 V2000
    7.8592   -1.2375    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
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    3.5724    1.2375    0.0000 C   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
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   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
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   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
    2.1434    3.7125    0.0000 O   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
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  8  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  3  1  0  0  0  0
 12 10  2  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  2  0  0  0  0
 16 11  1  0  0  0  0
 16 14  2  0  0  0  0
 16 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 20 21  1  1  0  0  0
 22 19  1  0  0  0  0
 23  9  1  0  0  0  0
 24 10  1  0  0  0  0
 25 11  2  0  0  0  0
 17 26  1  6  0  0  0
 18 27  1  1  0  0  0
 19 28  1  1  0  0  0
 29 21  2  0  0  0  0
 30 21  1  0  0  0  0
 31  1  1  0  0  0  0
 31 12  1  0  0  0  0
 32 13  1  0  0  0  0
 32 14  1  0  0  0  0
 33 15  1  0  0  0  0
 22 33  1  6  0  0  0
 34 20  1  0  0  0  0
 34 22  1  0  0  0  0
 35 13  1  0  0  0  0
 17 36  1  1  0  0  0
 18 37  1  6  0  0  0
 19 38  1  6  0  0  0
 20 39  1  1  0  0  0
 22 40  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0334509

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1(CC(=O)C2=C(O1)C=C(O)C=C2O[C@]1([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C1=CC(O)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O12/c1-31-12-3-2-8(4-10(12)24)13-7-11(25)16-14(32-13)5-9(23)6-15(16)33-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-6,13,17-20,22-24,26-28H,7H2,1H3,(H,29,30)/t13?,17-,18-,19+,20-,22+/m0/s1

> <INCHI_KEY>
CBVJYALZVWCCEC-WDXLFLMVSA-N

> <FORMULA>
C22H22O12

> <MOLECULAR_WEIGHT>
478.406

> <EXACT_MASS>
478.111126148

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
45.87194383470004

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
0.07964322933333334

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.807423068895892

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.769260177647888

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868270605768414

> <JCHEM_POLAR_SURFACE_AREA>
192.43999999999997

> <JCHEM_REFRACTIVITY>
109.76479999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-5-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334509 (Hesperetin 5-glucuronide)
Download
PDB for NP0334509 (Hesperetin 5-glucuronide)
HEADER    PROTEIN                                 11-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-OCT-19         0                                  
HETATM    1  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   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       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      13.337  -0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   35  H   UNK     0       8.002  -1.540   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.000   7.700   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.334   5.390   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.001   5.390   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.334   5.390   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.667   3.080   0.000  0.00  0.00           H+0
CONECT    1   31                                                            
CONECT    2    3    8                                                       
CONECT    3    2   12                                                       
CONECT    4    8   10                                                       
CONECT    5    9   14                                                       
CONECT    6    9   15                                                       
CONECT    7   11   13                                                       
CONECT    8    2    4   13                                                  
CONECT    9    5    6   23                                                  
CONECT   10    4   12   24                                                  
CONECT   11    7   16   25                                                  
CONECT   12    3   10   31                                                  
CONECT   13    7    8   32   35                                             
CONECT   14    5   16   32                                                  
CONECT   15    6   16   33                                                  
CONECT   16   11   14   15                                                  
CONECT   17   18   19   26   36                                             
CONECT   18   17   20   27   37                                             
CONECT   19   17   22   28   38                                             
CONECT   20   18   21   34   39                                             
CONECT   21   20   29   30                                                  
CONECT   22   19   33   34   40                                             
CONECT   23    9                                                            
CONECT   24   10                                                            
CONECT   25   11                                                            
CONECT   26   17                                                            
CONECT   27   18                                                            
CONECT   28   19                                                            
CONECT   29   21                                                            
CONECT   30   21                                                            
CONECT   31    1   12                                                       
CONECT   32   13   14                                                       
CONECT   33   15   22                                                       
CONECT   34   20   22                                                       
CONECT   35   13                                                            
CONECT   36   17                                                            
CONECT   37   18                                                            
CONECT   38   19                                                            
CONECT   39   20                                                            
CONECT   40   22                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

Download
3D PDB for NP0334509 (Hesperetin 5-glucuronide)
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SMILES for NP0334509 (Hesperetin 5-glucuronide)
[H]C1(CC(=O)C2=C(O1)C=C(O)C=C2O[C@]1([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C1=CC(O)=C(OC)C=C1
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INCHI for NP0334509 (Hesperetin 5-glucuronide)
InChI=1S/C22H22O12/c1-31-12-3-2-8(4-10(12)24)13-7-11(25)16-14(32-13)5-9(23)6-15(16)33-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-6,13,17-20,22-24,26-28H,7H2,1H3,(H,29,30)/t13?,17-,18-,19+,20-,22+/m0/s1
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Synonyms
ValueSource
(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-{[7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-2-carboxylateGenerator
Chemical FormulaC22H22O12
Average Mass478.4060 Da
Monoisotopic Mass478.11113 Da
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-2-carboxylic acid
Traditional Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-5-yl]oxy}oxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
[H]C1(CC(=O)C2=C(O1)C=C(O)C=C2O[C@]1([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C1=CC(O)=C(OC)C=C1
InChI Identifier
InChI=1S/C22H22O12/c1-31-12-3-2-8(4-10(12)24)13-7-11(25)16-14(32-13)5-9(23)6-15(16)33-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-6,13,17-20,22-24,26-28H,7H2,1H3,(H,29,30)/t13?,17-,18-,19+,20-,22+/m0/s1
InChI KeyCBVJYALZVWCCEC-WDXLFLMVSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonoid o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassFlavonoid glycosides  
Direct ParentFlavonoid O-glucuronides  
Alternative Parents
Substituents
  • Flavonoid-5-o-glucuronide
    • 

  • 4p-methoxyflavonoid-skeleton
    • 

  • 3'-hydroxyflavonoid
    • 

  • 7-hydroxyflavonoid
    • 

  • Flavanone
    • 

  • Hydroxyflavonoid
    • 

  • Flavan
    • 

  • Phenolic glycoside
    • 

  • 1-o-glucuronide
    • 

  • O-glucuronide
    • 

  • Glucuronic acid or derivatives
    • 

  • Chromone
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  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Chromane
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  • Benzopyran
    • 

  • Methoxyphenol
    • 

  • 1-benzopyran
    • 

  • Phenoxy compound
    • 

  • Anisole
    • 

  • Methoxybenzene
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  • Aryl alkyl ketone
    • 

  • Aryl ketone
    • 

  • Phenol ether
    • 

  • Phenol
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Alkyl aryl ether
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Beta-hydroxy acid
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  • Monosaccharide
    • 

  • Monocyclic benzene moiety
    • 

  • Hydroxy acid
    • 

  • Benzenoid
    • 

  • Pyran
    • 

  • Oxane
    • 

  • Ketone
    • 

  • Secondary alcohol
    • 

  • Acetal
    • 

  • Polyol
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Ether
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Aldehyde
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • 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
logP0.74ALOGPS
logP0.08ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)2.77ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area192.44 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity109.76 m³·mol⁻¹ChemAxon
Polarizability45.87 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0240523  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB093716  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101242746  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available