Np mrd loader

Showing NP-Card for Enterodiol glucuronide (NP0334491)

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Record Information
Version2.0
Created at2024-09-09 23:54:19 UTC
Updated at2024-09-09 23:54:19 UTC
NP-MRD IDNP0334491
Secondary Accession NumbersNone
Natural Product Identification
Common NameEnterodiol glucuronide
DescriptionNULL
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0334491 (Enterodiol glucuronide)


  Mrv1652310081921302D          

 41 43  0  0  1  0            999 V2000
    0.7145    7.0125    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
    1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
 13  3  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  2  0  0  0  0
 14  4  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  2  0  0  0  0
 15  7  1  6  0  0  0
 15 11  1  0  0  0  0
 16  8  1  6  0  0  0
 16 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17  5  2  0  0  0  0
 17  9  1  0  0  0  0
 18  6  2  0  0  0  0
 18 10  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 22 23  1  1  0  0  0
 24 21  1  0  0  0  0
 25 11  1  0  0  0  0
 26 12  1  0  0  0  0
 27 17  1  0  0  0  0
 19 28  1  6  0  0  0
 20 29  1  1  0  0  0
 21 30  1  1  0  0  0
 31 23  2  0  0  0  0
 32 23  1  0  0  0  0
 33 18  1  0  0  0  0
 24 33  1  6  0  0  0
 34 22  1  0  0  0  0
 34 24  1  0  0  0  0
 15 35  1  1  0  0  0
 16 36  1  1  0  0  0
 19 37  1  1  0  0  0
 20 38  1  6  0  0  0
 21 39  1  6  0  0  0
 22 40  1  1  0  0  0
 24 41  1  1  0  0  0
M  END
Download

3D MOL for NP0334491 (Enterodiol glucuronide)

Download
3D SDF for NP0334491 (Enterodiol glucuronide)

  Mrv1652310081921302D          

 41 43  0  0  1  0            999 V2000
    0.7145    7.0125    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
    1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
 13  3  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  2  0  0  0  0
 14  4  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  2  0  0  0  0
 15  7  1  6  0  0  0
 15 11  1  0  0  0  0
 16  8  1  6  0  0  0
 16 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17  5  2  0  0  0  0
 17  9  1  0  0  0  0
 18  6  2  0  0  0  0
 18 10  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 22 23  1  1  0  0  0
 24 21  1  0  0  0  0
 25 11  1  0  0  0  0
 26 12  1  0  0  0  0
 27 17  1  0  0  0  0
 19 28  1  6  0  0  0
 20 29  1  1  0  0  0
 21 30  1  1  0  0  0
 31 23  2  0  0  0  0
 32 23  1  0  0  0  0
 33 18  1  0  0  0  0
 24 33  1  6  0  0  0
 34 22  1  0  0  0  0
 34 24  1  0  0  0  0
 15 35  1  1  0  0  0
 16 36  1  1  0  0  0
 19 37  1  1  0  0  0
 20 38  1  6  0  0  0
 21 39  1  6  0  0  0
 22 40  1  1  0  0  0
 24 41  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0334491

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](CO)(CC1=CC(O)=CC=C1)[C@]([H])(CO)CC1=CC(O[C@]2([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H30O10/c25-11-15(7-13-3-1-5-17(27)9-13)16(12-26)8-14-4-2-6-18(10-14)33-24-21(30)19(28)20(29)22(34-24)23(31)32/h1-6,9-10,15-16,19-22,24-30H,7-8,11-12H2,(H,31,32)/t15-,16-,19-,20-,21+,22-,24+/m0/s1

> <INCHI_KEY>
AHSOMLRDSRNEEA-NXZKRJRCSA-N

> <FORMULA>
C24H30O10

> <MOLECULAR_WEIGHT>
478.494

> <EXACT_MASS>
478.183897166

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
47.972992775572074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{3-[(2R,3R)-4-hydroxy-2-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]butyl]phenoxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
0.7004100586666667

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.091182096720518

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3748385100531295

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6032091814380403

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
118.37239999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{3-[(2R,3R)-4-hydroxy-2-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]butyl]phenoxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334491 (Enterodiol glucuronide)
Download
PDB for NP0334491 (Enterodiol glucuronide)
HEADER    PROTEIN                                 08-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-19         0                                  
HETATM    1  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669   7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  12.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  14.630   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  12.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  14.630   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  15.400   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337   3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       9.336  10.010   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.667  16.940   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      14.670   0.770   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       9.336   0.770   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      14.670   5.390   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      16.004   3.080   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   35  H   UNK     0       4.001  11.550   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       8.002   9.240   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      13.337  -0.000   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      14.670   2.310   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       9.336   2.310   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      12.003   2.310   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0      10.669   4.620   0.000  0.00  0.00           H+0
CONECT    1    3    5                                                       
CONECT    2    4    6                                                       
CONECT    3    1   13                                                       
CONECT    4    2   14                                                       
CONECT    5    1   17                                                       
CONECT    6    2   18                                                       
CONECT    7   13   15                                                       
CONECT    8   14   16                                                       
CONECT    9   13   17                                                       
CONECT   10   14   18                                                       
CONECT   11   15   25                                                       
CONECT   12   16   26                                                       
CONECT   13    3    7    9                                                  
CONECT   14    4    8   10                                                  
CONECT   15    7   11   16   35                                             
CONECT   16    8   12   15   36                                             
CONECT   17    5    9   27                                                  
CONECT   18    6   10   33                                                  
CONECT   19   20   21   28   37                                             
CONECT   20   19   22   29   38                                             
CONECT   21   19   24   30   39                                             
CONECT   22   20   23   34   40                                             
CONECT   23   22   31   32                                                  
CONECT   24   21   33   34   41                                             
CONECT   25   11                                                            
CONECT   26   12                                                            
CONECT   27   17                                                            
CONECT   28   19                                                            
CONECT   29   20                                                            
CONECT   30   21                                                            
CONECT   31   23                                                            
CONECT   32   23                                                            
CONECT   33   18   24                                                       
CONECT   34   22   24                                                       
CONECT   35   15                                                            
CONECT   36   16                                                            
CONECT   37   19                                                            
CONECT   38   20                                                            
CONECT   39   21                                                            
CONECT   40   22                                                            
CONECT   41   24                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   86    0
END

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3D PDB for NP0334491 (Enterodiol glucuronide)
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SMILES for NP0334491 (Enterodiol glucuronide)
[H][C@@](CO)(CC1=CC(O)=CC=C1)[C@]([H])(CO)CC1=CC(O[C@]2([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)=CC=C1
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INCHI for NP0334491 (Enterodiol glucuronide)
InChI=1S/C24H30O10/c25-11-15(7-13-3-1-5-17(27)9-13)16(12-26)8-14-4-2-6-18(10-14)33-24-21(30)19(28)20(29)22(34-24)23(31)32/h1-6,9-10,15-16,19-22,24-30H,7-8,11-12H2,(H,31,32)/t15-,16-,19-,20-,21+,22-,24+/m0/s1
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Synonyms
ValueSource
(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-{3-[(2R,3R)-4-hydroxy-2-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]butyl]phenoxy}oxane-2-carboxylateGenerator
Enterodiol glucuronideHMDB
Enterodiol monoglucuronideHMDB
Enterodiol-O-beta-D-glucuronideHMDB
Enterodiol-O-β-D-glucuronideHMDB
Enterodiol-O-beta-D-glucuronopyranosideHMDB
Enterodiol-O-glucuronideHMDB
Enterodiol-O-β-D-glucuronopyranosideHMDB
Chemical FormulaC24H30O10
Average Mass478.4940 Da
Monoisotopic Mass478.18390 Da
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{3-[(2R,3R)-4-hydroxy-2-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]butyl]phenoxy}oxane-2-carboxylic acid
Traditional Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{3-[(2R,3R)-4-hydroxy-2-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]butyl]phenoxy}oxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](CO)(CC1=CC(O)=CC=C1)[C@]([H])(CO)CC1=CC(O[C@]2([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)=CC=C1
InChI Identifier
InChI=1S/C24H30O10/c25-11-15(7-13-3-1-5-17(27)9-13)16(12-26)8-14-4-2-6-18(10-14)33-24-21(30)19(28)20(29)22(34-24)23(31)32/h1-6,9-10,15-16,19-22,24-30H,7-8,11-12H2,(H,31,32)/t15-,16-,19-,20-,21+,22-,24+/m0/s1
InChI KeyAHSOMLRDSRNEEA-NXZKRJRCSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP0.89ALOGPS
logP0.7ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)3.37ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area177.14 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity118.37 m³·mol⁻¹ChemAxon
Polarizability47.97 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0240503  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB093693  
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