Np mrd loader

Showing NP-Card for Taurallocholic acid (NP0334667)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-10 19:24:09 UTC
Updated at2024-09-10 19:24:09 UTC
NP-MRD IDNP0334667
Secondary Accession NumbersNone
Natural Product Identification
Common NameTaurallocholic acid
DescriptionTaurallocholic acid is also known as taurallocholate. Based on a literature review very few articles have been published on Taurallocholic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0334667 (Taurallocholic acid)

Tauro-b-muricholic acid.mol
  Mrv2104 05252321562D          

 36 39  0  0  0  0            999 V2000
    2.8767    2.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2934    3.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6736    2.6823    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4601    3.4792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8871    1.8854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4705    2.8958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4965    2.8386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7560   -2.6542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7560   -1.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0416   -1.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0416   -3.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3271   -2.6542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6126   -3.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8981   -2.6542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8981   -1.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1837   -1.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6010   -1.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0859   -1.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6010   -0.3367    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8559    0.4479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2725    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4861    1.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2829    2.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6629    0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1837   -0.5917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0974    0.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8981   -0.1792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6126   -0.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6126   -1.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3271   -1.8292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3271   -1.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8663    1.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8981    0.6458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1837   -3.0667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4705   -3.0667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3271   -3.4792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  1  3  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  1  0  0  0
 19 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 15 29  1  0  0  0  0
 29 30  1  0  0  0  0
 10 30  1  0  0  0  0
 12 30  1  0  0  0  0
 30 31  1  1  0  0  0
 23 32  2  0  0  0  0
 27 33  1  6  0  0  0
 14 34  1  6  0  0  0
  8 35  1  6  0  0  0
 12 36  1  6  0  0  0
  7 23  1  0  0  0  0
  2  7  1  0  0  0  0
M  END
Download

3D MOL for NP0334667 (Taurallocholic acid)

Download
3D SDF for NP0334667 (Taurallocholic acid)
Tauro-b-muricholic acid.mol
  Mrv2104 05252321562D          

 36 39  0  0  0  0            999 V2000
    2.8767    2.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2934    3.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6736    2.6823    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4601    3.4792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8871    1.8854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4705    2.8958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4965    2.8386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7560   -2.6542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7560   -1.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0416   -1.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0416   -3.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3271   -2.6542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6126   -3.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8981   -2.6542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8981   -1.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1837   -1.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6010   -1.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0859   -1.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6010   -0.3367    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8559    0.4479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2725    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4861    1.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2829    2.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6629    0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1837   -0.5917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0974    0.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8981   -0.1792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6126   -0.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6126   -1.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3271   -1.8292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3271   -1.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8663    1.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8981    0.6458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1837   -3.0667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4705   -3.0667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3271   -3.4792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  1  3  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  1  0  0  0
 19 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 15 29  1  0  0  0  0
 29 30  1  0  0  0  0
 10 30  1  0  0  0  0
 12 30  1  0  0  0  0
 30 31  1  1  0  0  0
 23 32  2  0  0  0  0
 27 33  1  6  0  0  0
 14 34  1  6  0  0  0
  8 35  1  6  0  0  0
 12 36  1  6  0  0  0
  7 23  1  0  0  0  0
  2  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334667

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12C[C@H](O)CC[C@]1(C)C1C[C@H](O)[C@]3(C)[C@H](CCC3C1[C@H](O)C2)[C@H](C)CCC(=O)NCCS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16-,17-,18-,19?,20?,21-,22+,24?,25+,26-/s2

> <INCHI_KEY>
WBWWGRHZICKQGZ-YJDVDAOUNA-N

> <FORMULA>
C26H45NO7S

> <MOLECULAR_WEIGHT>
515.71

> <EXACT_MASS>
515.291673967

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
57.5915851580951

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4R)-4-[(1R,4R,5aR,7R,9aS,11S,11aR)-4,7,11-trihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanamido]ethane-1-sulfonic acid

> <JCHEM_LOGP>
-0.2443067183096018

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.402104140110847

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.8802770884096517

> <JCHEM_PKA_STRONGEST_BASIC>
-0.05332813134841441

> <JCHEM_POLAR_SURFACE_AREA>
144.16

> <JCHEM_REFRACTIVITY>
132.1945

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4R)-4-[(1R,4R,5aR,7R,9aS,11S,11aR)-4,7,11-trihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanamido]ethanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334667 (Taurallocholic acid)
Download
PDB for NP0334667 (Taurallocholic acid)
HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Tauro-b-muricholic acid.mol                       
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0       5.370   4.608   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.281   5.697   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0       6.857   5.007   0.000  0.00  0.00           S+0
HETATM    4  O   UNK     0       6.459   6.495   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       7.256   3.519   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       8.345   5.405   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       2.793   5.299   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -7.011  -4.955   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.011  -3.415   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.678  -2.645   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.678  -5.725   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.344  -4.955   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.010  -5.725   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.676  -4.955   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.676  -3.415   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.343  -2.645   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.122  -3.120   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.027  -1.875   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.122  -0.629   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.598   0.836   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.509   1.925   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.907   3.413   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.395   3.811   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.104   1.156   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.343  -1.105   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.182   0.427   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.676  -0.335   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.010  -1.105   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.010  -2.645   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.344  -3.415   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.344  -1.875   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.484   2.722   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.676   1.205   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -0.343  -5.725   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -8.345  -5.725   0.000  0.00  0.00           O+0
HETATM   36  H   UNK     0      -4.344  -6.495   0.000  0.00  0.00           H+0
CONECT    1    2    3                                                       
CONECT    2    1    7                                                       
CONECT    3    4    5    6    1                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3                                                            
CONECT    7   23    2                                                       
CONECT    8    9   11   35                                                  
CONECT    9    8   10                                                       
CONECT   10    9   30                                                       
CONECT   11    8   12                                                       
CONECT   12   11   13   30   36                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   34                                                  
CONECT   15   14   16   29                                                  
CONECT   16   15   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   32    7                                                  
CONECT   24   20                                                            
CONECT   25   19   16   26   27                                             
CONECT   26   25                                                            
CONECT   27   25   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   15   30                                                  
CONECT   30   29   10   12   31                                             
CONECT   31   30                                                            
CONECT   32   23                                                            
CONECT   33   27                                                            
CONECT   34   14                                                            
CONECT   35    8                                                            
CONECT   36   12                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

Download
3D PDB for NP0334667 (Taurallocholic acid)
Download
SMILES for NP0334667 (Taurallocholic acid)
[H][C@]12C[C@H](O)CC[C@]1(C)C1C[C@H](O)[C@]3(C)[C@H](CCC3C1[C@H](O)C2)[C@H](C)CCC(=O)NCCS(O)(=O)=O
Download
INCHI for NP0334667 (Taurallocholic acid)
InChI=1/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16-,17-,18-,19?,20?,21-,22+,24?,25+,26-/s2
Download
View in JSmol
Synonyms
ValueSource
TaurallocholateGenerator
Chemical FormulaC26H45NO7S
Average Mass515.7100 Da
Monoisotopic Mass515.29167 Da
IUPAC Name2-[(4R)-4-[(1R,4R,5aR,7R,9aS,11S,11aR)-4,7,11-trihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanamido]ethane-1-sulfonic acid
Traditional Name2-[(4R)-4-[(1R,4R,5aR,7R,9aS,11S,11aR)-4,7,11-trihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanamido]ethanesulfonic acid
CAS Registry NumberNot Available
SMILES
[H][C@]12C[C@H](O)CC[C@]1(C)C1C[C@H](O)[C@]3(C)[C@H](CCC3C1[C@H](O)C2)[C@H](C)CCC(=O)NCCS(O)(=O)=O
InChI Identifier
InChI=1/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16-,17-,18-,19?,20?,21-,22+,24?,25+,26-/s2
InChI KeyWBWWGRHZICKQGZ-YJDVDAOUNA-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 taurinated bile acids and derivatives. These are bile acid derivatives containing a taurine conjugated to the bile acid moiety.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSteroids and steroid derivatives  
Sub ClassBile acids, alcohols and derivatives  
Direct ParentTaurinated bile acids and derivatives  
Alternative Parents
Substituents
  • Taurinated bile acid
    • 

  • Trihydroxy bile acid, alcohol, or derivatives
    • 

  • Hydroxy bile acid, alcohol, or derivatives
    • 

  • 3-hydroxysteroid
    • 

  • 12-hydroxysteroid
    • 

  • Hydroxysteroid
    • 

  • 3-alpha-hydroxysteroid
    • 

  • 7-hydroxysteroid
    • 

  • Fatty acyl
    • 

  • Fatty amide
    • 

  • N-acyl-amine
    • 

  • Alkanesulfonic acid
    • 

  • Cyclic alcohol
    • 

  • Organic sulfonic acid or derivatives
    • 

  • Organosulfonic acid or derivatives
    • 

  • Organosulfonic acid
    • 

  • Sulfonyl
    • 

  • Secondary alcohol
    • 

  • Secondary carboxylic acid amide
    • 

  • Carboxamide group
    • 

  • Polyol
    • 

  • Carboxylic acid derivative
    • 

  • Organosulfur compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic 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-0.24ChemAxon
pKa (Strongest Acidic)-0.88ChemAxon
pKa (Strongest Basic)-0.053ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area144.16 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity132.19 m³·mol⁻¹ChemAxon
Polarizability57.59 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
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