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Showing NP-Card for 3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide (NP0335228)

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Record Information
Version2.0
Created at2024-09-11 00:38:38 UTC
Updated at2024-09-11 00:38:39 UTC
NP-MRD IDNP0335228
Secondary Accession NumbersNone
Natural Product Identification
Common Name3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide
Description3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide belongs to the class of organic compounds known as flavonoid-3-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C3-position. Based on a literature review very few articles have been published on 3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335228 (3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide)


  Mrv2104 05262303102D          

 38 42  0  0  0  0            999 V2000
    6.3569   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -5.2354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580   -1.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580   -2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  4  2  0  0  0  0
 10  4  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17  6  1  0  0  0  0
 18  7  2  0  0  0  0
 18  8  1  0  0  0  0
 19 10  2  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 20 17  2  0  0  0  0
 21 15  1  0  0  0  0
 22 21  1  0  0  0  0
 23 16  1  0  0  0  0
 24  7  1  0  0  0  0
 25  8  1  0  0  0  0
 26 12  1  0  0  0  0
 27 13  2  0  0  0  0
 28 14  1  0  0  0  0
 29 15  1  0  0  0  0
 30 16  1  0  0  0  0
 31 22  2  0  0  0  0
 32 22  1  0  0  0  0
 33  1  1  0  0  0  0
 33 18  1  0  0  0  0
 34  5  1  0  0  0  0
 34 10  1  0  0  0  0
 35  5  1  0  0  0  0
 35 19  1  0  0  0  0
 36  9  1  0  0  0  0
 36 17  1  0  0  0  0
 37 20  1  0  0  0  0
 37 23  1  0  0  0  0
 38 21  1  0  0  0  0
 38 23  1  0  0  0  0
M  END
Download

3D MOL for NP0335228 (3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide)

Download
3D SDF for NP0335228 (3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide)

  Mrv2104 05262303102D          

 38 42  0  0  0  0            999 V2000
    6.3569   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -5.2354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580   -1.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580   -2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  4  2  0  0  0  0
 10  4  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17  6  1  0  0  0  0
 18  7  2  0  0  0  0
 18  8  1  0  0  0  0
 19 10  2  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 20 17  2  0  0  0  0
 21 15  1  0  0  0  0
 22 21  1  0  0  0  0
 23 16  1  0  0  0  0
 24  7  1  0  0  0  0
 25  8  1  0  0  0  0
 26 12  1  0  0  0  0
 27 13  2  0  0  0  0
 28 14  1  0  0  0  0
 29 15  1  0  0  0  0
 30 16  1  0  0  0  0
 31 22  2  0  0  0  0
 32 22  1  0  0  0  0
 33  1  1  0  0  0  0
 33 18  1  0  0  0  0
 34  5  1  0  0  0  0
 34 10  1  0  0  0  0
 35  5  1  0  0  0  0
 35 19  1  0  0  0  0
 36  9  1  0  0  0  0
 36 17  1  0  0  0  0
 37 20  1  0  0  0  0
 37 23  1  0  0  0  0
 38 21  1  0  0  0  0
 38 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335228

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=C(C=C1O)C1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(=O)C2=C(O)C3=C(OCO3)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1/C23H20O15/c1-33-18-7(24)2-6(3-8(18)25)17-20(37-23-16(30)14(28)15(29)21(38-23)22(31)32)13(27)11-9(36-17)4-10-19(12(11)26)35-5-34-10/h2-4,14-16,21,23-26,28-30H,5H2,1H3,(H,31,32)

> <INCHI_KEY>
VJOUKMWDFSQKRA-UHFFFAOYNA-N

> <FORMULA>
C23H20O15

> <MOLECULAR_WEIGHT>
536.398

> <EXACT_MASS>
536.080219944

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
48.9544490052113

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[6-(3,5-dihydroxy-4-methoxyphenyl)-9-hydroxy-8-oxo-2H,8H-[1,3]dioxolo[4,5-g]chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
-0.0554332343333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.559194712349207

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5157126413614446

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686829748042157

> <JCHEM_POLAR_SURFACE_AREA>
231.1299999999999

> <JCHEM_REFRACTIVITY>
119.39209999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-{[6-(3,5-dihydroxy-4-methoxyphenyl)-9-hydroxy-8-oxo-2H-[1,3]dioxolo[4,5-g]chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335228 (3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide)
Download
PDB for NP0335228 (3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide)
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      11.866  -0.533   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.531  -0.533   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.865  -2.843   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.507  -3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.531  -2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.865   0.237   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.199  -2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.137  -2.843   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.530  -4.383   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.197  -5.153   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.864  -5.153   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.865  -9.003   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.531  -9.773   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.865  -7.463   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.198  -2.843   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.199  -0.533   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.137  -4.383   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.198  -4.383   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.198  -9.003   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.864  -9.773   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.531  -6.693   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.865   1.777   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      10.532  -2.843   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.197  -6.693   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       3.864  -6.693   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       9.199  -9.773   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.531 -11.313   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       9.199  -6.693   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.530  -9.003   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       3.864 -11.313   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      10.532   0.237   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -1.602  -2.367   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -1.602  -4.859   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       3.864  -2.073   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       6.531  -5.153   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.198  -7.463   0.000  0.00  0.00           O+0
CONECT    1   33                                                            
CONECT    2    6    7                                                       
CONECT    3    6    8                                                       
CONECT    4    9   10                                                       
CONECT    5   34   35                                                       
CONECT    6    2    3   17                                                  
CONECT    7    2   18   24                                                  
CONECT    8    3   18   25                                                  
CONECT    9    4   11   36                                                  
CONECT   10    4   19   34                                                  
CONECT   11    9   12   13                                                  
CONECT   12   11   19   26                                                  
CONECT   13   11   20   27                                                  
CONECT   14   15   16   28                                                  
CONECT   15   14   21   29                                                  
CONECT   16   14   23   30                                                  
CONECT   17    6   20   36                                                  
CONECT   18    7    8   33                                                  
CONECT   19   10   12   35                                                  
CONECT   20   13   17   37                                                  
CONECT   21   15   22   38                                                  
CONECT   22   21   31   32                                                  
CONECT   23   16   37   38                                                  
CONECT   24    7                                                            
CONECT   25    8                                                            
CONECT   26   12                                                            
CONECT   27   13                                                            
CONECT   28   14                                                            
CONECT   29   15                                                            
CONECT   30   16                                                            
CONECT   31   22                                                            
CONECT   32   22                                                            
CONECT   33    1   18                                                       
CONECT   34    5   10                                                       
CONECT   35    5   19                                                       
CONECT   36    9   17                                                       
CONECT   37   20   23                                                       
CONECT   38   21   23                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

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3D PDB for NP0335228 (3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide)
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SMILES for NP0335228 (3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide)
COC1=C(O)C=C(C=C1O)C1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(=O)C2=C(O)C3=C(OCO3)C=C2O1
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INCHI for NP0335228 (3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide)
InChI=1/C23H20O15/c1-33-18-7(24)2-6(3-8(18)25)17-20(37-23-16(30)14(28)15(29)21(38-23)22(31)32)13(27)11-9(36-17)4-10-19(12(11)26)35-5-34-10/h2-4,14-16,21,23-26,28-30H,5H2,1H3,(H,31,32)
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SynonymsNot Available
Chemical FormulaC23H20O15
Average Mass536.3980 Da
Monoisotopic Mass536.08022 Da
IUPAC Name6-{[6-(3,5-dihydroxy-4-methoxyphenyl)-9-hydroxy-8-oxo-2H,8H-[1,3]dioxolo[4,5-g]chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Traditional Name6-{[6-(3,5-dihydroxy-4-methoxyphenyl)-9-hydroxy-8-oxo-2H-[1,3]dioxolo[4,5-g]chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
COC1=C(O)C=C(C=C1O)C1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(=O)C2=C(O)C3=C(OCO3)C=C2O1
InChI Identifier
InChI=1/C23H20O15/c1-33-18-7(24)2-6(3-8(18)25)17-20(37-23-16(30)14(28)15(29)21(38-23)22(31)32)13(27)11-9(36-17)4-10-19(12(11)26)35-5-34-10/h2-4,14-16,21,23-26,28-30H,5H2,1H3,(H,31,32)
InChI KeyVJOUKMWDFSQKRA-UHFFFAOYNA-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-3-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C3-position.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassFlavonoid glycosides  
Direct ParentFlavonoid-3-O-glucuronides  
Alternative Parents
Substituents
  • Flavonoid-3-o-glucuronide
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  • Flavonoid-3-o-glycoside
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  • 4p-methoxyflavonoid-skeleton
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  • 3'-hydroxyflavonoid
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  • 5-hydroxyflavonoid
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  • Flavone
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  • Hydroxyflavonoid
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  • 1-o-glucuronide
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  • O-glucuronide
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  • Glucuronic acid or derivatives
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  • Hexose monosaccharide
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  • Chromone
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  • Glycosyl compound
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  • O-glycosyl compound
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  • Benzopyran
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  • 1-benzopyran
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  • Methoxyphenol
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  • Benzodioxole
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  • Methoxybenzene
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  • Resorcinol
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  • Phenoxy compound
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  • Anisole
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  • Phenol ether
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  • 1-hydroxy-4-unsubstituted benzenoid
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  • Beta-hydroxy acid
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  • 1-hydroxy-2-unsubstituted benzenoid
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  • Phenol
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  • Alkyl aryl ether
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  • Pyranone
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  • Benzenoid
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  • Pyran
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  • Monosaccharide
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  • Monocyclic benzene moiety
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  • Hydroxy acid
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  • Oxane
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  • Vinylogous acid
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  • Heteroaromatic compound
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  • Secondary alcohol
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  • Oxacycle
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  • Organoheterocyclic compound
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  • Acetal
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  • Polyol
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  • Monocarboxylic acid or derivatives
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  • Ether
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  • Carboxylic acid derivative
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  • Carboxylic acid
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  • Alcohol
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  • Organic oxide
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  • Organic oxygen compound
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  • Hydrocarbon derivative
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  • Carbonyl group
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  • Organooxygen compound
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  • 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
logP-0.055ChemAxon
pKa (Strongest Acidic)2.52ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area231.13 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity119.39 m³·mol⁻¹ChemAxon
Polarizability48.95 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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