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Showing NP-Card for 16,17-Dihydro-16a,17-dihydroxygibberellin A7 17-glucoside (NP0337087)

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Record Information
Version2.0
Created at2024-09-11 09:13:37 UTC
Updated at2024-09-11 09:13:37 UTC
NP-MRD IDNP0337087
Secondary Accession NumbersNone
Natural Product Identification
Common Name16,17-Dihydro-16a,17-dihydroxygibberellin A7 17-glucoside
Description16,17-Dihydro-16a,17-dihydroxygibberellin A7 17-glucoside belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Based on a literature review very few articles have been published on 16,17-Dihydro-16a,17-dihydroxygibberellin A7 17-glucoside.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337087 (16,17-Dihydro-16a,17-dihydroxygibberellin A7 17-glucoside)


  Mrv2104 05262311452D          

 37 42  0  0  0  0            999 V2000
   -2.2963    2.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2963    1.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5827    1.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8662    1.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8662    2.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1526    1.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5597    1.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5597    2.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1526    2.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0113    2.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7263    2.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7263    1.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0113    1.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2963    3.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0113    2.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8363    2.0783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4414    1.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0113    0.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8662    0.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5597    0.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1426    0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5827    0.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2963    0.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8662    0.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2747    1.2533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9677    0.2578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3802   -0.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9663   -1.1708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3802   -1.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2038   -1.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163   -1.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2038   -0.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163    0.2578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4414   -1.1708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163   -2.6009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9677   -2.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3802   -3.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 36  1  0  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
 31 34  1  0  0  0  0
 32 33  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
Download

3D MOL for NP0337087 (16,17-Dihydro-16a,17-dihydroxygibberellin A7 17-glucoside)

Download
3D SDF for NP0337087 (16,17-Dihydro-16a,17-dihydroxygibberellin A7 17-glucoside)

  Mrv2104 05262311452D          

 37 42  0  0  0  0            999 V2000
   -2.2963    2.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2963    1.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5827    1.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8662    1.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8662    2.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1526    1.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5597    1.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5597    2.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1526    2.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0113    2.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7263    2.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7263    1.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0113    1.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2963    3.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0113    2.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8363    2.0783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4414    1.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0113    0.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8662    0.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5597    0.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1426    0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5827    0.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2963    0.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8662    0.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2747    1.2533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9677    0.2578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3802   -0.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9663   -1.1708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3802   -1.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2038   -1.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163   -1.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2038   -0.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163    0.2578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4414   -1.1708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163   -2.6009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9677   -2.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3802   -3.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 36  1  0  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
 31 34  1  0  0  0  0
 32 33  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337087

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC12C3C(C(O)=O)C45CC(CCC4C3(OC1=O)C=CC2O)C(O)(COC1OC(CO)C(O)C(O)C1O)C5

> <INCHI_IDENTIFIER>
InChI=1/C25H34O12/c1-22-13(27)4-5-25(37-21(22)33)12-3-2-10-6-23(12,14(18(22)25)19(31)32)8-24(10,34)9-35-20-17(30)16(29)15(28)11(7-26)36-20/h4-5,10-18,20,26-30,34H,2-3,6-9H2,1H3,(H,31,32)

> <INCHI_KEY>
MYDOPTAGDBJRRW-UHFFFAOYNA-N

> <FORMULA>
C25H34O12

> <MOLECULAR_WEIGHT>
526.535

> <EXACT_MASS>
526.205026535

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
52.004961886361656

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,12-dihydroxy-11-methyl-16-oxo-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadec-13-ene-9-carboxylic acid

> <JCHEM_LOGP>
-2.2750939776666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.193172619969927

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9072564044132583

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083423635071

> <JCHEM_POLAR_SURFACE_AREA>
203.44

> <JCHEM_REFRACTIVITY>
120.74899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6,12-dihydroxy-11-methyl-16-oxo-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadec-13-ene-9-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0337087 (16,17-Dihydro-16a,17-dihydroxygibberellin A7 17-glucoside)
Download
PDB for NP0337087 (16,17-Dihydro-16a,17-dihydroxygibberellin A7 17-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  C   UNK     0      -4.286   4.650   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.286   3.109   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.954   2.337   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.617   3.109   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.617   4.650   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.285   2.337   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.045   3.109   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.045   4.650   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.285   5.417   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.621   5.417   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.956   4.650   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.956   3.109   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.621   2.337   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.286   6.190   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -5.621   3.879   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -7.161   3.879   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -8.291   2.337   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -5.621   0.799   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.617   1.569   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.045   1.569   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.133   0.481   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.954   0.799   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.286   0.027   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.617   0.027   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.379   2.339   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       3.673   0.481   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.443  -0.853   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.670  -2.185   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.443  -3.520   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.980  -3.520   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.750  -2.185   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.980  -0.853   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.750   0.481   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       8.291  -2.185   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       6.750  -4.855   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.673  -4.855   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.443  -6.190   0.000  0.00  0.00           O+0
CONECT    1    2    5   10   14                                             
CONECT    2    1    3   13                                                  
CONECT    3    2    4   22                                                  
CONECT    4    3    5    6   19                                             
CONECT    5    1    4    9                                                  
CONECT    6    4    7                                                       
CONECT    7    6    8   20                                                  
CONECT    8    7    9                                                       
CONECT    9    5    8                                                       
CONECT   10    1   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13    2   12   15   18                                             
CONECT   14    1   15                                                       
CONECT   15   13   14   16                                                  
CONECT   16   15                                                            
CONECT   17   12                                                            
CONECT   18   13                                                            
CONECT   19    4   20                                                       
CONECT   20    7   19   21   25                                             
CONECT   21   20   26                                                       
CONECT   22    3   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20                                                            
CONECT   26   21   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   36                                                  
CONECT   30   29   31   35                                                  
CONECT   31   30   32   34                                                  
CONECT   32   27   31   33                                                  
CONECT   33   32                                                            
CONECT   34   31                                                            
CONECT   35   30                                                            
CONECT   36   29   37                                                       
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   84    0
END

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3D PDB for NP0337087 (16,17-Dihydro-16a,17-dihydroxygibberellin A7 17-glucoside)
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SMILES for NP0337087 (16,17-Dihydro-16a,17-dihydroxygibberellin A7 17-glucoside)
CC12C3C(C(O)=O)C45CC(CCC4C3(OC1=O)C=CC2O)C(O)(COC1OC(CO)C(O)C(O)C1O)C5
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INCHI for NP0337087 (16,17-Dihydro-16a,17-dihydroxygibberellin A7 17-glucoside)
InChI=1/C25H34O12/c1-22-13(27)4-5-25(37-21(22)33)12-3-2-10-6-23(12,14(18(22)25)19(31)32)8-24(10,34)9-35-20-17(30)16(29)15(28)11(7-26)36-20/h4-5,10-18,20,26-30,34H,2-3,6-9H2,1H3,(H,31,32)
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SynonymsNot Available
Chemical FormulaC25H34O12
Average Mass526.5350 Da
Monoisotopic Mass526.20503 Da
IUPAC Name6,12-dihydroxy-11-methyl-16-oxo-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadec-13-ene-9-carboxylic acid
Traditional Name6,12-dihydroxy-11-methyl-16-oxo-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadec-13-ene-9-carboxylic acid
CAS Registry NumberNot Available
SMILES
CC12C3C(C(O)=O)C45CC(CCC4C3(OC1=O)C=CC2O)C(O)(COC1OC(CO)C(O)C(O)C1O)C5
InChI Identifier
InChI=1/C25H34O12/c1-22-13(27)4-5-25(37-21(22)33)12-3-2-10-6-23(12,14(18(22)25)19(31)32)8-24(10,34)9-35-20-17(30)16(29)15(28)11(7-26)36-20/h4-5,10-18,20,26-30,34H,2-3,6-9H2,1H3,(H,31,32)
InChI KeyMYDOPTAGDBJRRW-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 diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTerpene glycosides  
Direct ParentDiterpene glycosides  
Alternative Parents
Substituents
  • Diterpene glycoside
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  • 20-norgibberellane-6-carboxylic acid
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  • 20-norgibberellane diterpenoid
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  • Diterpene lactone
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  • Diterpenoid
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  • Gibberellin
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  • Hexose monosaccharide
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  • Glycosyl compound
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  • O-glycosyl compound
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  • Dicarboxylic acid or derivatives
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  • Gamma butyrolactone
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  • Monosaccharide
    • 

  • Oxane
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  • Cyclic alcohol
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  • Tetrahydrofuran
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  • Tertiary alcohol
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  • Lactone
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  • Secondary alcohol
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  • Carboxylic acid ester
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  • Polyol
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  • Carboxylic acid derivative
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  • Carboxylic acid
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  • Acetal
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  • Oxacycle
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  • Organoheterocyclic compound
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  • Primary alcohol
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  • Organic oxygen compound
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  • Organic oxide
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  • Hydrocarbon derivative
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  • Carbonyl group
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  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic 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-2.3ChemAxon
pKa (Strongest Acidic)3.91ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area203.44 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity120.75 m³·mol⁻¹ChemAxon
Polarizability52 ųChemAxon
Number of Rings6ChemAxon
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