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Showing NP-Card for 1-(6,8-dihydroxy-1-oxoisochromen-3-yl)propan-2-yl 2,4-dihydroxy-6-{2-[(3-hydroxybutanoyl)oxy]propyl}benzoate (NP0244714)

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Record Information
Version2.0
Created at2022-09-07 05:34:54 UTC
Updated at2022-09-07 05:34:54 UTC
NP-MRD IDNP0244714
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-(6,8-dihydroxy-1-oxoisochromen-3-yl)propan-2-yl 2,4-dihydroxy-6-{2-[(3-hydroxybutanoyl)oxy]propyl}benzoate
Description1-(6,8-Dihydroxy-1-oxo-1H-isochromen-3-yl)propan-2-yl 2,4-dihydroxy-6-{2-[(3-hydroxybutanoyl)oxy]propyl}benzoate belongs to the class of organic compounds known as isocoumarins and derivatives. These are polycyclic compounds containing an isochromane which bears a ketone at the carbon C1. Based on a literature review very few articles have been published on 1-(6,8-dihydroxy-1-oxo-1H-isochromen-3-yl)propan-2-yl 2,4-dihydroxy-6-{2-[(3-hydroxybutanoyl)oxy]propyl}benzoate.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0244714 (1-(6,8-dihydroxy-1-oxoisochromen-3-yl)propan-2-yl 2,4-dihydroxy-6-{2-[(3-hydroxybutanoyl)oxy]propyl}benzoate)


  Mrv1652309072207342D          

 37 39  0  0  0  0            999 V2000
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 C   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
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 25 37  1  0  0  0  0
M  END
Download

3D MOL for NP0244714 (1-(6,8-dihydroxy-1-oxoisochromen-3-yl)propan-2-yl 2,4-dihydroxy-6-{2-[(3-hydroxybutanoyl)oxy]propyl}benzoate)

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3D SDF for NP0244714 (1-(6,8-dihydroxy-1-oxoisochromen-3-yl)propan-2-yl 2,4-dihydroxy-6-{2-[(3-hydroxybutanoyl)oxy]propyl}benzoate)

  Mrv1652309072207342D          

 37 39  0  0  0  0            999 V2000
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 C   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
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 25 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0244714

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)CC(=O)OC(C)CC1=CC(O)=CC(O)=C1C(=O)OC(C)CC1=CC2=CC(O)=CC(O)=C2C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O11/c1-12(27)4-22(32)35-13(2)5-15-7-17(28)10-20(30)23(15)25(33)36-14(3)6-19-9-16-8-18(29)11-21(31)24(16)26(34)37-19/h7-14,27-31H,4-6H2,1-3H3

> <INCHI_KEY>
CHOQHDNARHROTH-UHFFFAOYSA-N

> <FORMULA>
C26H28O11

> <MOLECULAR_WEIGHT>
516.499

> <EXACT_MASS>
516.163161722

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
50.04675598892463

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(6,8-dihydroxy-1-oxo-1H-isochromen-3-yl)propan-2-yl 2,4-dihydroxy-6-{2-[(3-hydroxybutanoyl)oxy]propyl}benzoate

> <JCHEM_LOGP>
4.481477988

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.75942772690537

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.16599815242065

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6206834254470337

> <JCHEM_POLAR_SURFACE_AREA>
180.04999999999998

> <JCHEM_REFRACTIVITY>
131.84019999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-(6,8-dihydroxy-1-oxoisochromen-3-yl)propan-2-yl 2,4-dihydroxy-6-{2-[(3-hydroxybutanoyl)oxy]propyl}benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0244714 (1-(6,8-dihydroxy-1-oxoisochromen-3-yl)propan-2-yl 2,4-dihydroxy-6-{2-[(3-hydroxybutanoyl)oxy]propyl}benzoate)
Download
PDB for NP0244714 (1-(6,8-dihydroxy-1-oxoisochromen-3-yl)propan-2-yl 2,4-dihydroxy-6-{2-[(3-hydroxybutanoyl)oxy]propyl}benzoate)
HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003  -8.470   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      12.003  -6.930   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.670  -8.470   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      14.670  -6.930   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      16.004  -9.240   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      17.338  -8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.005  -8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.005  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.339  -6.160   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      21.339  -4.620   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      22.673  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.673  -8.470   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      24.006  -9.240   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      21.339  -9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.339 -10.780   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      20.005 -11.550   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      22.673 -11.550   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      22.673 -13.090   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      24.006 -13.860   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      24.006 -15.400   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      25.340 -16.170   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      25.340 -17.710   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      26.674 -18.480   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      26.674 -20.020   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      28.007 -20.790   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      25.340 -20.790   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      24.006 -20.020   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      22.673 -20.790   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      24.006 -18.480   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      22.673 -17.710   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      21.339 -18.480   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      22.673 -16.170   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   11   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   37                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   34                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   27   35                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   25                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   78    0
END

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3D PDB for NP0244714 (1-(6,8-dihydroxy-1-oxoisochromen-3-yl)propan-2-yl 2,4-dihydroxy-6-{2-[(3-hydroxybutanoyl)oxy]propyl}benzoate)
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SMILES for NP0244714 (1-(6,8-dihydroxy-1-oxoisochromen-3-yl)propan-2-yl 2,4-dihydroxy-6-{2-[(3-hydroxybutanoyl)oxy]propyl}benzoate)
CC(O)CC(=O)OC(C)CC1=CC(O)=CC(O)=C1C(=O)OC(C)CC1=CC2=CC(O)=CC(O)=C2C(=O)O1
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INCHI for NP0244714 (1-(6,8-dihydroxy-1-oxoisochromen-3-yl)propan-2-yl 2,4-dihydroxy-6-{2-[(3-hydroxybutanoyl)oxy]propyl}benzoate)
InChI=1S/C26H28O11/c1-12(27)4-22(32)35-13(2)5-15-7-17(28)10-20(30)23(15)25(33)36-14(3)6-19-9-16-8-18(29)11-21(31)24(16)26(34)37-19/h7-14,27-31H,4-6H2,1-3H3
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Synonyms
ValueSource
1-(6,8-Dihydroxy-1-oxo-1H-isochromen-3-yl)propan-2-yl 2,4-dihydroxy-6-{2-[(3-hydroxybutanoyl)oxy]propyl}benzoic acidGenerator
Chemical FormulaC26H28O11
Average Mass516.4990 Da
Monoisotopic Mass516.16316 Da
IUPAC Name1-(6,8-dihydroxy-1-oxo-1H-isochromen-3-yl)propan-2-yl 2,4-dihydroxy-6-{2-[(3-hydroxybutanoyl)oxy]propyl}benzoate
Traditional Name1-(6,8-dihydroxy-1-oxoisochromen-3-yl)propan-2-yl 2,4-dihydroxy-6-{2-[(3-hydroxybutanoyl)oxy]propyl}benzoate
CAS Registry NumberNot Available
SMILES
CC(O)CC(=O)OC(C)CC1=CC(O)=CC(O)=C1C(=O)OC(C)CC1=CC2=CC(O)=CC(O)=C2C(=O)O1
InChI Identifier
InChI=1S/C26H28O11/c1-12(27)4-22(32)35-13(2)5-15-7-17(28)10-20(30)23(15)25(33)36-14(3)6-19-9-16-8-18(29)11-21(31)24(16)26(34)37-19/h7-14,27-31H,4-6H2,1-3H3
InChI KeyCHOQHDNARHROTH-UHFFFAOYSA-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 isocoumarins and derivatives. These are polycyclic compounds containing an isochromane which bears a ketone at the carbon C1.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassIsocoumarins and derivatives  
Sub ClassNot Available
Direct ParentIsocoumarins and derivatives  
Alternative Parents
Substituents
  • P-hydroxybenzoic acid alkyl ester
    • 

  • P-hydroxybenzoic acid ester
    • 

  • O-hydroxybenzoic acid ester
    • 

  • Isocoumarin
    • 

  • Dihydroxybenzoic acid
    • 

  • 2-benzopyran
    • 

  • Salicylic acid or derivatives
    • 

  • Benzopyran
    • 

  • Benzoate ester
    • 

  • Phenylpropane
    • 

  • Benzoic acid or derivatives
    • 

  • Resorcinol
    • 

  • Benzoyl
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Pyranone
    • 

  • Phenol
    • 

  • Fatty acid ester
    • 

  • Beta-hydroxy acid
    • 

  • Fatty acyl
    • 

  • Benzenoid
    • 

  • Pyran
    • 

  • Hydroxy acid
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Monocyclic benzene moiety
    • 

  • Heteroaromatic compound
    • 

  • Vinylogous acid
    • 

  • Secondary alcohol
    • 

  • Lactone
    • 

  • Carboxylic acid ester
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • 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
logP4.48ChemAxon
pKa (Strongest Acidic)8.17ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area180.05 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity131.84 m³·mol⁻¹ChemAxon
Polarizability50.05 ųChemAxon
Number of Rings3ChemAxon
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 Compound162888228  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]