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Showing NP-Card for 3,5-Dimethylquercetin glucoside (NP0333994)

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Record Information
Version2.0
Created at2024-09-09 21:35:25 UTC
Updated at2024-09-09 21:35:25 UTC
NP-MRD IDNP0333994
Secondary Accession NumbersNone
Natural Product Identification
Common Name3,5-Dimethylquercetin glucoside
DescriptionIsolated from pecan nuts Carya pecan. 3,5-Dimethylquercetin glucoside is found in nuts.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0333994 (3,5-Dimethylquercetin glucoside)


  Mrv1652305221920322D          

 40 43  0  0  1  0            999 V2000
   -0.7145   -2.8875    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
    3.5724   -0.4125    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    0.8250    0.0000 C   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    0.0000    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
    2.8579    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
    3.5724    1.2375    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
    0.0000   -1.6500    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
    4.2868    3.3000    0.0000 C   0  0  2  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
    5.0013    3.7125    0.0000 C   0  0  2  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
    5.7158    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  2  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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   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
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    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
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   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
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  9  3  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 12  4  1  0  0  0  0
 12 11  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 15  8  1  6  0  0  0
 16 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21  9  1  0  0  0  0
 22 18  1  0  0  0  0
 22 21  2  0  0  0  0
 23 20  1  0  0  0  0
 24  8  1  0  0  0  0
 25 10  1  0  0  0  0
 26 11  1  0  0  0  0
 17 27  1  1  0  0  0
 28 18  2  0  0  0  0
 19 29  1  1  0  0  0
 20 30  1  1  0  0  0
 31  1  1  0  0  0  0
 31 13  1  0  0  0  0
 32  2  1  0  0  0  0
 32 22  1  0  0  0  0
 33 14  1  0  0  0  0
 33 21  1  0  0  0  0
 34 12  1  0  0  0  0
 23 34  1  6  0  0  0
 35 15  1  0  0  0  0
 35 23  1  0  0  0  0
 15 36  1  1  0  0  0
 17 37  1  6  0  0  0
 19 38  1  1  0  0  0
 20 39  1  6  0  0  0
 23 40  1  1  0  0  0
M  END
Download

3D MOL for NP0333994 (3,5-Dimethylquercetin glucoside)

Download
3D SDF for NP0333994 (3,5-Dimethylquercetin glucoside)

  Mrv1652305221920322D          

 40 43  0  0  1  0            999 V2000
   -0.7145   -2.8875    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
    3.5724   -0.4125    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    0.8250    0.0000 C   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    0.0000    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
    2.8579    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
    3.5724    1.2375    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
    0.0000   -1.6500    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
    4.2868    3.3000    0.0000 C   0  0  2  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
    5.0013    3.7125    0.0000 C   0  0  2  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
    5.7158    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  2  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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   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
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    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
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   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
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  9  3  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 12  4  1  0  0  0  0
 12 11  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 15  8  1  6  0  0  0
 16 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21  9  1  0  0  0  0
 22 18  1  0  0  0  0
 22 21  2  0  0  0  0
 23 20  1  0  0  0  0
 24  8  1  0  0  0  0
 25 10  1  0  0  0  0
 26 11  1  0  0  0  0
 17 27  1  1  0  0  0
 28 18  2  0  0  0  0
 19 29  1  1  0  0  0
 20 30  1  1  0  0  0
 31  1  1  0  0  0  0
 31 13  1  0  0  0  0
 32  2  1  0  0  0  0
 32 22  1  0  0  0  0
 33 14  1  0  0  0  0
 33 21  1  0  0  0  0
 34 12  1  0  0  0  0
 23 34  1  6  0  0  0
 35 15  1  0  0  0  0
 35 23  1  0  0  0  0
 15 36  1  1  0  0  0
 17 37  1  6  0  0  0
 19 38  1  1  0  0  0
 20 39  1  6  0  0  0
 23 40  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0333994

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(OC2=C(O)C=C(C=C2)C2=C(OC)C(=O)C3=C(OC)C=C(O)C=C3O2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C23H24O12/c1-31-13-6-10(25)7-14-16(13)18(28)22(32-2)21(33-14)9-3-4-12(11(26)5-9)34-23-20(30)19(29)17(27)15(8-24)35-23/h3-7,15,17,19-20,23-27,29-30H,8H2,1-2H3/t15-,17-,19+,20-,23-/m1/s1

> <INCHI_KEY>
CDYUZFASKHTVED-BPAZWDACSA-N

> <FORMULA>
C23H24O12

> <MOLECULAR_WEIGHT>
492.4295

> <EXACT_MASS>
492.126776232

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
48.05237088020043

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-hydroxy-2-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,5-dimethoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
-0.5030471840000007

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.323282567122384

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.378368157666576

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923549038426

> <JCHEM_POLAR_SURFACE_AREA>
184.59999999999997

> <JCHEM_REFRACTIVITY>
118.24009999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-2-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,5-dimethoxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0333994 (3,5-Dimethylquercetin glucoside)
Download
PDB for NP0333994 (3,5-Dimethylquercetin glucoside)
HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+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   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -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       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   36  H   UNK     0       8.002   7.700   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      10.669   7.700   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       9.336   5.390   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0      12.003   5.390   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      10.669   3.080   0.000  0.00  0.00           H+0
CONECT    1   31                                                            
CONECT    2   32                                                            
CONECT    3    4    9                                                       
CONECT    4    3   12                                                       
CONECT    5    9   11                                                       
CONECT    6   10   13                                                       
CONECT    7   10   14                                                       
CONECT    8   15   24                                                       
CONECT    9    3    5   21                                                  
CONECT   10    6    7   25                                                  
CONECT   11    5   12   26                                                  
CONECT   12    4   11   34                                                  
CONECT   13    6   16   31                                                  
CONECT   14    7   16   33                                                  
CONECT   15    8   17   35   36                                             
CONECT   16   13   14   18                                                  
CONECT   17   15   19   27   37                                             
CONECT   18   16   22   28                                                  
CONECT   19   17   20   29   38                                             
CONECT   20   19   23   30   39                                             
CONECT   21    9   22   33                                                  
CONECT   22   18   21   32                                                  
CONECT   23   20   34   35   40                                             
CONECT   24    8                                                            
CONECT   25   10                                                            
CONECT   26   11                                                            
CONECT   27   17                                                            
CONECT   28   18                                                            
CONECT   29   19                                                            
CONECT   30   20                                                            
CONECT   31    1   13                                                       
CONECT   32    2   22                                                       
CONECT   33   14   21                                                       
CONECT   34   12   23                                                       
CONECT   35   15   23                                                       
CONECT   36   15                                                            
CONECT   37   17                                                            
CONECT   38   19                                                            
CONECT   39   20                                                            
CONECT   40   23                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

Download
3D PDB for NP0333994 (3,5-Dimethylquercetin glucoside)
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SMILES for NP0333994 (3,5-Dimethylquercetin glucoside)
[H][C@]1(CO)O[C@@]([H])(OC2=C(O)C=C(C=C2)C2=C(OC)C(=O)C3=C(OC)C=C(O)C=C3O2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O
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INCHI for NP0333994 (3,5-Dimethylquercetin glucoside)
InChI=1S/C23H24O12/c1-31-13-6-10(25)7-14-16(13)18(28)22(32-2)21(33-14)9-3-4-12(11(26)5-9)34-23-20(30)19(29)17(27)15(8-24)35-23/h3-7,15,17,19-20,23-27,29-30H,8H2,1-2H3/t15-,17-,19+,20-,23-/m1/s1
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SynonymsNot Available
Chemical FormulaC23H24O12
Average Mass492.4295 Da
Monoisotopic Mass492.12678 Da
IUPAC Name7-hydroxy-2-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,5-dimethoxy-4H-chromen-4-one
Traditional Name7-hydroxy-2-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,5-dimethoxychromen-4-one
CAS Registry NumberNot Available
SMILES
[H][C@]1(CO)O[C@@]([H])(OC2=C(O)C=C(C=C2)C2=C(OC)C(=O)C3=C(OC)C=C(O)C=C3O2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O
InChI Identifier
InChI=1S/C23H24O12/c1-31-13-6-10(25)7-14-16(13)18(28)22(32-2)21(33-14)9-3-4-12(11(26)5-9)34-23-20(30)19(29)17(27)15(8-24)35-23/h3-7,15,17,19-20,23-27,29-30H,8H2,1-2H3/t15-,17-,19+,20-,23-/m1/s1
InChI KeyCDYUZFASKHTVED-BPAZWDACSA-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-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassFlavonoid glycosides  
Direct ParentFlavonoid O-glycosides  
Alternative Parents
Substituents
  • Flavonoid o-glycoside
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  • Flavonoid-4p-o-glycoside
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  • 5-methoxyflavonoid-skeleton
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  • 3-methoxyflavonoid-skeleton
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  • Hydroxyflavonoid
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  • Flavone
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  • 7-hydroxyflavonoid
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  • 3'-hydroxyflavonoid
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  • Phenolic glycoside
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  • 3-methoxychromone
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  • Hexose monosaccharide
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  • O-glycosyl compound
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  • Glycosyl compound
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  • Chromone
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  • 1-benzopyran
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  • Benzopyran
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  • Phenoxy compound
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  • Phenol ether
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  • Anisole
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  • 1-hydroxy-4-unsubstituted benzenoid
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  • 1-hydroxy-2-unsubstituted benzenoid
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  • Pyranone
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  • Phenol
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  • Alkyl aryl ether
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  • Benzenoid
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  • Pyran
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  • Oxane
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  • Monosaccharide
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  • Monocyclic benzene moiety
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  • Heteroaromatic compound
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  • Vinylogous ester
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  • Secondary alcohol
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  • Oxacycle
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  • Organoheterocyclic compound
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  • Polyol
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  • Ether
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  • Acetal
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  • Organic oxygen compound
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  • Organic oxide
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  • Hydrocarbon derivative
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  • Primary alcohol
    • 

  • 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
logP0.68ALOGPS
logP-0.5ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)6.38ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area184.6 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity118.24 m³·mol⁻¹ChemAxon
Polarizability48.05 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016374  
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