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Showing NP-Card for 2'',6''-Diacetylorientin (NP0049224)

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Record Information
Version2.0
Created at2022-03-17 21:09:03 UTC
Updated at2022-03-17 21:09:04 UTC
NP-MRD IDNP0049224
Secondary Accession NumbersNone
Natural Product Identification
Common Name2'',6''-Diacetylorientin
Description2'',6''-Diacetylorientin, also known as orientin 2'',6''-diacetate, belongs to the class of organic compounds known as flavonoid 8-c-glycosides. Flavonoid 8-C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone. 2'',6''-Diacetylorientin is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 2'',6''-Diacetylorientin has been detected, but not quantified in, herbs and spices and sorrels. This could make 2'',6''-diacetylorientin a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0049224 (2'',6''-Diacetylorientin)


  Mrv0541 02241211342D          

 38 41  0  0  0  0            999 V2000
    0.3576    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
 23 24  1  0  0  0  0
 24 37  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
M  END
Download

3D MOL for NP0049224 (2'',6''-Diacetylorientin)

Download
3D SDF for NP0049224 (2'',6''-Diacetylorientin)

  Mrv0541 02241211342D          

 38 41  0  0  0  0            999 V2000
    0.3576    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
 23 24  1  0  0  0  0
 24 37  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049224

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OCC1OC(C(OC(C)=O)C(O)C1O)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H24O13/c1-9(26)35-8-18-21(33)22(34)25(36-10(2)27)24(38-18)20-15(31)6-14(30)19-16(32)7-17(37-23(19)20)11-3-4-12(28)13(29)5-11/h3-7,18,21-22,24-25,28-31,33-34H,8H2,1-2H3

> <INCHI_KEY>
IOPSQVHEVILLRN-UHFFFAOYSA-N

> <FORMULA>
C25H24O13

> <MOLECULAR_WEIGHT>
532.4503

> <EXACT_MASS>
532.121690854

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
50.75576277455893

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[5-(acetyloxy)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-8-yl]-3,4-dihydroxyoxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
0.5280537276666661

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.598953995583528

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.1984480406000015

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6461552573291875

> <JCHEM_POLAR_SURFACE_AREA>
209.51

> <JCHEM_REFRACTIVITY>
126.31609999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-(acetyloxy)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-3,4-dihydroxyoxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0049224 (2'',6''-Diacetylorientin)
Download
PDB for NP0049224 (2'',6''-Diacetylorientin)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       0.668   6.545   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.668   5.005   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.999   4.235   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.999   2.695   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.334   1.925   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.334   0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.669  -0.385   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.669  -1.925   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.668   1.925   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.667   2.695   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.667   4.235   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.999   5.005   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.999   6.545   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.334   4.235   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.334   2.695   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.669   1.925   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.999   1.925   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.999   0.385   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.334  -0.385   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.669   0.385   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -0.667  -0.385   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.667  -1.925   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.668  -2.695   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.668  -4.235   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.669   2.695   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.001   1.925   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.001   0.385   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.336  -0.385   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -4.669  -2.695   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.334  -1.925   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.999  -2.695   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.999  -4.235   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -6.001  -1.925   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -6.001  -0.385   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.336   0.385   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.999  -6.545   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.999  -5.005   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.334  -4.235   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6   25                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   27                                                  
CONECT    8    7                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11    2   10   12                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   10   15   18                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   20   30                                                  
CONECT   20   19   34                                                       
CONECT   21   18   22                                                       
CONECT   22   21   23   31                                                  
CONECT   23   22   24                                                       
CONECT   24   23   37                                                       
CONECT   25    5   26                                                       
CONECT   26   25   27                                                       
CONECT   27    7   26   28                                                  
CONECT   28   27                                                            
CONECT   29   30                                                            
CONECT   30   19   29   31                                                  
CONECT   31   22   30   32                                                  
CONECT   32   31                                                            
CONECT   33   34                                                            
CONECT   34   20   33   35                                                  
CONECT   35   34                                                            
CONECT   36   37                                                            
CONECT   37   24   36   38                                                  
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

Download
3D PDB for NP0049224 (2'',6''-Diacetylorientin)
Download
SMILES for NP0049224 (2'',6''-Diacetylorientin)
CC(=O)OCC1OC(C(OC(C)=O)C(O)C1O)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC(O)=C(O)C=C1
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INCHI for NP0049224 (2'',6''-Diacetylorientin)
InChI=1S/C25H24O13/c1-9(26)35-8-18-21(33)22(34)25(36-10(2)27)24(38-18)20-15(31)6-14(30)19-16(32)7-17(37-23(19)20)11-3-4-12(28)13(29)5-11/h3-7,18,21-22,24-25,28-31,33-34H,8H2,1-2H3
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Synonyms
ValueSource
Orientin 2'',6''-diacetateHMDB
[5-(Acetyloxy)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-8-yl]-3,4-dihydroxyoxan-2-yl]methyl acetic acidGenerator
Chemical FormulaC25H24O13
Average Mass532.4503 Da
Monoisotopic Mass532.12169 Da
IUPAC Name[5-(acetyloxy)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-8-yl]-3,4-dihydroxyoxan-2-yl]methyl acetate
Traditional Name[5-(acetyloxy)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-3,4-dihydroxyoxan-2-yl]methyl acetate
CAS Registry Number131507-99-8
SMILES
CC(=O)OCC1OC(C(OC(C)=O)C(O)C1O)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC(O)=C(O)C=C1
InChI Identifier
InChI=1S/C25H24O13/c1-9(26)35-8-18-21(33)22(34)25(36-10(2)27)24(38-18)20-15(31)6-14(30)19-16(32)7-17(37-23(19)20)11-3-4-12(28)13(29)5-11/h3-7,18,21-22,24-25,28-31,33-34H,8H2,1-2H3
InChI KeyIOPSQVHEVILLRN-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Rumex acetosaFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonoid 8-c-glycosides. Flavonoid 8-C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassFlavonoid glycosides  
Direct ParentFlavonoid 8-C-glycosides  
Alternative Parents
Substituents
  • Flavonoid-8-c-glycoside
    • 

  • Hydroxyflavonoid
    • 

  • Flavone
    • 

  • 3'-hydroxyflavonoid
    • 

  • 4'-hydroxyflavonoid
    • 

  • 5-hydroxyflavonoid
    • 

  • 7-hydroxyflavonoid
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  • Phenolic glycoside
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  • C-glycosyl compound
    • 

  • Chromone
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  • Glycosyl compound
    • 

  • 1-benzopyran
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  • Benzopyran
    • 

  • Catechol
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Pyranone
    • 

  • Phenol
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Pyran
    • 

  • Oxane
    • 

  • Monosaccharide
    • 

  • Heteroaromatic compound
    • 

  • Vinylogous acid
    • 

  • Secondary alcohol
    • 

  • 1,2-diol
    • 

  • Carboxylic acid ester
    • 

  • Carboxylic acid derivative
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organic oxygen 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
logP2.52ALOGPS
logP0.53ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)6.2ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area209.51 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity126.32 m³·mol⁻¹ChemAxon
Polarizability50.76 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0038777  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB018196  
KNApSAcK IDC00006162  
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14681456  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available