Np mrd loader

Showing NP-Card for Neoliquiritin 4'-[apiosyl-(1->2)-glucoside] (NP0336039)

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Record Information
Version2.0
Created at2024-09-11 04:27:20 UTC
Updated at2024-09-11 04:27:20 UTC
NP-MRD IDNP0336039
Secondary Accession NumbersNone
Natural Product Identification
Common NameNeoliquiritin 4'-[apiosyl-(1->2)-glucoside]
DescriptionNeoliquiritin 4'-[apiosyl-(1->2)-glucoside] belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Based on a literature review very few articles have been published on Neoliquiritin 4'-[apiosyl-(1->2)-glucoside].
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336039 (Neoliquiritin 4'-[apiosyl-(1->2)-glucoside])


  Mrv2104 05262306592D          

 50 55  0  0  0  0            999 V2000
   -0.8237    3.4489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8237    2.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1100    2.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1100    1.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6051    0.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6051    0.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3201   -0.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338    0.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338    0.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3201    1.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8237    0.9737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5387    1.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5387    2.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2524    2.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9676    2.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9676    1.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2524    0.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6826    0.9737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3965    1.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3965    2.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1115    0.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8252    1.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3661   -2.8740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9795   -2.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6464   -1.1661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1979   -1.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1777   -1.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8928    0.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1777    2.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
Download

3D MOL for NP0336039 (Neoliquiritin 4'-[apiosyl-(1->2)-glucoside])

Download
3D SDF for NP0336039 (Neoliquiritin 4'-[apiosyl-(1->2)-glucoside])

  Mrv2104 05262306592D          

 50 55  0  0  0  0            999 V2000
   -0.8237    3.4489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8237    2.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1100    2.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1100    1.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6051    0.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6051    0.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3201   -0.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338    0.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338    0.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3201    1.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8237    0.9737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2524    2.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9676    1.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2524    0.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6826    0.9737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3965    1.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3965    2.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1115    0.1486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1115    0.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8252    1.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5403    0.9737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9795   -2.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8928   -1.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6464   -1.1661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1979   -1.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7854   -2.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5403   -2.8286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1777   -1.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1777   -0.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8928    0.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8928    0.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6066    1.3862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7489   -0.2640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4640    0.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4640    0.9737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1777    1.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1777    2.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5403    2.6238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8252    3.8615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5310   -3.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1140   -3.8615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6066   -0.2640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 16 18  1  0  0  0  0
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 34 35  1  0  0  0  0
 34 50  1  0  0  0  0
 35 36  1  0  0  0  0
 35 40  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
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 46 47  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336039

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC2=CC3=C(C=C2)C(=O)CC(O3)C2=CC=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C32H40O18/c33-9-20-22(37)24(39)26(41)29(48-20)46-15-5-6-16-17(36)8-18(47-19(16)7-15)13-1-3-14(4-2-13)45-30-27(25(40)23(38)21(10-34)49-30)50-31-28(42)32(43,11-35)12-44-31/h1-7,18,20-31,33-35,37-43H,8-12H2

> <INCHI_KEY>
JUYBMOHJXUXKDN-UHFFFAOYNA-N

> <FORMULA>
C32H40O18

> <MOLECULAR_WEIGHT>
712.654

> <EXACT_MASS>
712.221464448

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
70.69047585018362

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]phenyl}-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one

> <JCHEM_LOGP>
-3.3239618746666655

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.206076423425884

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.660932890443764

> <JCHEM_PKA_STRONGEST_BASIC>
-3.142379140564365

> <JCHEM_POLAR_SURFACE_AREA>
283.97999999999996

> <JCHEM_REFRACTIVITY>
160.2679

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]phenyl}-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0336039 (Neoliquiritin 4'-[apiosyl-(1->2)-glucoside])
Download
PDB for NP0336039 (Neoliquiritin 4'-[apiosyl-(1->2)-glucoside])
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  O   UNK     0      -1.538   6.438   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.538   4.898   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.205   4.128   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.205   2.588   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.130   1.818   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.130   0.277   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.464  -0.493   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.796   0.277   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.796   1.818   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.464   2.588   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.538   1.818   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.872   2.588   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.872   4.128   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.204   4.898   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.540   4.128   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.540   2.588   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.204   1.818   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -6.874   1.818   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -8.207   2.588   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -8.207   4.128   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -9.541   0.277   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -9.541   1.818   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.874   2.588   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -12.209   1.818   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.150  -5.365   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.295  -4.333   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.133  -2.803   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.540  -2.177   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      11.569  -3.322   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.799  -4.654   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      12.209  -5.280   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       7.798  -2.033   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.798  -0.493   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.133   0.277   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.133   1.818   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      10.466   2.588   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       5.131  -0.493   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.466   0.277   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.466   1.818   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       7.798   2.588   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.798   4.128   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       9.133   4.898   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -12.209   4.898   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0     -10.874   4.128   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -9.541   4.898   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -9.541   6.438   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -10.874   7.208   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      10.325  -6.120   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      11.413  -7.208   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      10.466  -0.493   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   37                                                  
CONECT    9    8   10                                                       
CONECT   10    5    9                                                       
CONECT   11    4   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13    2   12   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   12   16                                                       
CONECT   18   16   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   45                                                       
CONECT   21   22                                                            
CONECT   22   19   21   23                                                  
CONECT   23   22   24   44                                                  
CONECT   24   23                                                            
CONECT   25   26                                                            
CONECT   26   25   27   30                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   26   29   31   48                                             
CONECT   31   30                                                            
CONECT   32   27   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35   50                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35                                                            
CONECT   37    8   38                                                       
CONECT   38   33   37   39                                                  
CONECT   39   38   40                                                       
CONECT   40   35   39   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   44                                                            
CONECT   44   23   43   45                                                  
CONECT   45   20   44   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   30   49                                                       
CONECT   49   48                                                            
CONECT   50   34                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  110    0
END

Download
3D PDB for NP0336039 (Neoliquiritin 4'-[apiosyl-(1->2)-glucoside])
Download
SMILES for NP0336039 (Neoliquiritin 4'-[apiosyl-(1->2)-glucoside])
OCC1OC(OC2=CC3=C(C=C2)C(=O)CC(O3)C2=CC=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)C=C2)C(O)C(O)C1O
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INCHI for NP0336039 (Neoliquiritin 4'-[apiosyl-(1->2)-glucoside])
InChI=1/C32H40O18/c33-9-20-22(37)24(39)26(41)29(48-20)46-15-5-6-16-17(36)8-18(47-19(16)7-15)13-1-3-14(4-2-13)45-30-27(25(40)23(38)21(10-34)49-30)50-31-28(42)32(43,11-35)12-44-31/h1-7,18,20-31,33-35,37-43H,8-12H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC32H40O18
Average Mass712.6540 Da
Monoisotopic Mass712.22146 Da
IUPAC Name2-{4-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]phenyl}-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one
Traditional Name2-{4-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]phenyl}-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one
CAS Registry NumberNot Available
SMILES
OCC1OC(OC2=CC3=C(C=C2)C(=O)CC(O3)C2=CC=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)C=C2)C(O)C(O)C1O
InChI Identifier
InChI=1/C32H40O18/c33-9-20-22(37)24(39)26(41)29(48-20)46-15-5-6-16-17(36)8-18(47-19(16)7-15)13-1-3-14(4-2-13)45-30-27(25(40)23(38)21(10-34)49-30)50-31-28(42)32(43,11-35)12-44-31/h1-7,18,20-31,33-35,37-43H,8-12H2
InChI KeyJUYBMOHJXUXKDN-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-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassFlavonoid glycosides  
Direct ParentFlavonoid-7-O-glycosides  
Alternative Parents
Substituents
  • Flavonoid-7-o-glycoside
    • 

  • Flavanone
    • 

  • Flavan
    • 

  • Phenolic glycoside
    • 

  • Chromone
    • 

  • Disaccharide
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Chromane
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • Phenoxy compound
    • 

  • Aryl alkyl ketone
    • 

  • Aryl ketone
    • 

  • Phenol ether
    • 

  • Alkyl aryl ether
    • 

  • Benzenoid
    • 

  • Oxane
    • 

  • Monocyclic benzene moiety
    • 

  • Tetrahydrofuran
    • 

  • Tertiary alcohol
    • 

  • Secondary alcohol
    • 

  • Ketone
    • 

  • Polyol
    • 

  • Acetal
    • 

  • Ether
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organic oxygen compound
    • 

  • Primary alcohol
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP-3.3ChemAxon
pKa (Strongest Acidic)11.66ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area283.98 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity160.27 m³·mol⁻¹ChemAxon
Polarizability70.69 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 ReferencesNot Available