Np mrd loader

Showing NP-Card for Licorice glycoside C2 (NP0335390)

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Record Information
Version2.0
Created at2024-09-11 01:23:03 UTC
Updated at2024-09-11 01:23:03 UTC
NP-MRD IDNP0335390
Secondary Accession NumbersNone
Natural Product Identification
Common NameLicorice glycoside C2
DescriptionLicorice glycoside C2 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. Based on a literature review very few articles have been published on Licorice glycoside C2.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335390 (Licorice glycoside C2)


  Mrv2104 05262303552D          

 52 57  0  0  0  0            999 V2000
    9.3613    2.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0371    1.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7401    0.2435    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    0.0000    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
    5.7158   -1.6500    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7822    2.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1880   -0.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6781    1.1996    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1459   -2.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1813   -3.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4851    1.0281    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   -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
   10.9752    2.5974    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    0.0000    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
   10.4232    1.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4430   -1.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0418   -2.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2499   -1.3258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 52 32  1  0  0  0  0
 52 35  1  0  0  0  0
M  END
Download

3D MOL for NP0335390 (Licorice glycoside C2)

Download
3D SDF for NP0335390 (Licorice glycoside C2)

  Mrv2104 05262303552D          

 52 57  0  0  0  0            999 V2000
    9.3613    2.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0371    1.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7401    0.2435    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    0.0000    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
    5.7158   -1.6500    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7822    2.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -0.4125    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
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1459   -2.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1813   -3.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9752    2.5974    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    0.0000    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
   10.4232    1.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4430   -1.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0418   -2.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5938   -3.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  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
   10.7203    3.3820    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
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    8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2133   -1.7450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2613   -3.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 47 16  1  0  0  0  0
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 52 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335390

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)OCC2(O)COC(OC3C(O)C(O)C(CO)OC3OC3=CC=C(C=C3)C3CC(=O)C4=C(O3)C=C(O)C=C4)C2O)=C1

> <INCHI_IDENTIFIER>
InChI=1/C36H38O16/c1-46-27-12-18(2-10-23(27)39)3-11-29(41)47-16-36(45)17-48-35(33(36)44)52-32-31(43)30(42)28(15-37)51-34(32)49-21-7-4-19(5-8-21)25-14-24(40)22-9-6-20(38)13-26(22)50-25/h2-13,25,28,30-35,37-39,42-45H,14-17H2,1H3/b11-3+

> <INCHI_KEY>
GSIREHLZHMQJNR-QDEBKDIKNA-N

> <FORMULA>
C36H38O16

> <MOLECULAR_WEIGHT>
726.684

> <EXACT_MASS>
726.215985144

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
73.50484024830584

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[5-({4,5-dihydroxy-2-[4-(7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4-dihydroxyoxolan-3-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
1.5167603493333328

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.866341735360265

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.794249607606171

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092569267272

> <JCHEM_POLAR_SURFACE_AREA>
240.3599999999999

> <JCHEM_REFRACTIVITY>
176.13530000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[5-({4,5-dihydroxy-2-[4-(7-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4-dihydroxyoxolan-3-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335390 (Licorice glycoside C2)
Download
PDB for NP0335390 (Licorice glycoside C2)
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      17.474   5.489   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.469   3.064   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.915   0.455   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   0.000   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      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.993   4.528   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.884  -0.690   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.932   2.239   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.806  -4.764   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.005  -7.242   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.439   1.919   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.487   4.848   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.457   3.704   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.360  -2.155   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.671  -6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.671  -5.390   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.745  -4.764   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      19.775  -5.908   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      20.011   6.313   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      22.866  -2.475   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      16.004  -7.700   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      19.065  -3.257   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      21.021  -6.813   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      17.950   4.024   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      20.330  -3.299   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      17.499  -6.922   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      16.004  -4.620   0.000  0.00  0.00           O+0
CONECT    1   46                                                            
CONECT    2   10   18                                                       
CONECT    3   11   18                                                       
CONECT    4    7   19                                                       
CONECT    5    8   19                                                       
CONECT    6    9   20                                                       
CONECT    7    4   21                                                       
CONECT    8    5   21                                                       
CONECT    9    6   22                                                       
CONECT   10    2   23                                                       
CONECT   11    3   29                                                       
CONECT   12   18   27                                                       
CONECT   13   20   26                                                       
CONECT   14   24   25                                                       
CONECT   15   28   37                                                       
CONECT   16   36   47                                                       
CONECT   17   36   48                                                       
CONECT   18    2    3   12                                                  
CONECT   19    4    5   25                                                  
CONECT   20    6   13   38                                                  
CONECT   21    7    8   49                                                  
CONECT   22    9   24   26                                                  
CONECT   23   10   27   39                                                  
CONECT   24   14   22   40                                                  
CONECT   25   14   19   50                                                  
CONECT   26   13   22   50                                                  
CONECT   27   12   23   46                                                  
CONECT   28   15   30   51                                                  
CONECT   29   11   41   47                                                  
CONECT   30   28   31   42                                                  
CONECT   31   30   32   43                                                  
CONECT   32   31   34   52                                                  
CONECT   33   35   36   44                                                  
CONECT   34   32   49   51                                                  
CONECT   35   33   48   52                                                  
CONECT   36   16   17   33   45                                             
CONECT   37   15                                                            
CONECT   38   20                                                            
CONECT   39   23                                                            
CONECT   40   24                                                            
CONECT   41   29                                                            
CONECT   42   30                                                            
CONECT   43   31                                                            
CONECT   44   33                                                            
CONECT   45   36                                                            
CONECT   46    1   27                                                       
CONECT   47   16   29                                                       
CONECT   48   17   35                                                       
CONECT   49   21   34                                                       
CONECT   50   25   26                                                       
CONECT   51   28   34                                                       
CONECT   52   32   35                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

Download
3D PDB for NP0335390 (Licorice glycoside C2)
Download
SMILES for NP0335390 (Licorice glycoside C2)
COC1=C(O)C=CC(\C=C\C(=O)OCC2(O)COC(OC3C(O)C(O)C(CO)OC3OC3=CC=C(C=C3)C3CC(=O)C4=C(O3)C=C(O)C=C4)C2O)=C1
Download
INCHI for NP0335390 (Licorice glycoside C2)
InChI=1/C36H38O16/c1-46-27-12-18(2-10-23(27)39)3-11-29(41)47-16-36(45)17-48-35(33(36)44)52-32-31(43)30(42)28(15-37)51-34(32)49-21-7-4-19(5-8-21)25-14-24(40)22-9-6-20(38)13-26(22)50-25/h2-13,25,28,30-35,37-39,42-45H,14-17H2,1H3/b11-3+
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View in JSmol
SynonymsNot Available
Chemical FormulaC36H38O16
Average Mass726.6840 Da
Monoisotopic Mass726.21599 Da
IUPAC Name[5-({4,5-dihydroxy-2-[4-(7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4-dihydroxyoxolan-3-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Traditional Name[5-({4,5-dihydroxy-2-[4-(7-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4-dihydroxyoxolan-3-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CAS Registry NumberNot Available
SMILES
COC1=C(O)C=CC(\C=C\C(=O)OCC2(O)COC(OC3C(O)C(O)C(CO)OC3OC3=CC=C(C=C3)C3CC(=O)C4=C(O3)C=C(O)C=C4)C2O)=C1
InChI Identifier
InChI=1/C36H38O16/c1-46-27-12-18(2-10-23(27)39)3-11-29(41)47-16-36(45)17-48-35(33(36)44)52-32-31(43)30(42)28(15-37)51-34(32)49-21-7-4-19(5-8-21)25-14-24(40)22-9-6-20(38)13-26(22)50-25/h2-13,25,28,30-35,37-39,42-45H,14-17H2,1H3/b11-3+
InChI KeyGSIREHLZHMQJNR-QDEBKDIKNA-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 o-glycosides. These 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
    • 

  • Flavonoid-4p-o-glycoside
    • 

  • 7-hydroxyflavonoid
    • 

  • Hydroxyflavonoid
    • 

  • Flavanone
    • 

  • Flavan
    • 

  • Phenolic glycoside
    • 

  • Hydroxycinnamic acid or derivatives
    • 

  • Coumaric acid or derivatives
    • 

  • Cinnamic acid or derivatives
    • 

  • Cinnamic acid ester
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Disaccharide
    • 

  • Chromone
    • 

  • Methoxyphenol
    • 

  • Chromane
    • 

  • 1-benzopyran
    • 

  • Benzopyran
    • 

  • Styrene
    • 

  • Aryl alkyl ketone
    • 

  • Phenol ether
    • 

  • Methoxybenzene
    • 

  • Phenoxy compound
    • 

  • Aryl ketone
    • 

  • Anisole
    • 

  • Fatty acid ester
    • 

  • Phenol
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Alkyl aryl ether
    • 

  • Oxane
    • 

  • Fatty acyl
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • Tetrahydrofuran
    • 

  • Tertiary alcohol
    • 

  • Secondary alcohol
    • 

  • Ketone
    • 

  • Carboxylic acid ester
    • 

  • Ether
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Acetal
    • 

  • Carboxylic acid derivative
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP1.52ChemAxon
pKa (Strongest Acidic)7.79ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area240.36 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity176.14 m³·mol⁻¹ChemAxon
Polarizability73.5 ųChemAxon
Number of Rings6ChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References