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Showing NP-Card for Epismilagenin (NP0336887)

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Record Information
Version2.0
Created at2024-09-11 08:17:40 UTC
Updated at2024-09-11 08:17:40 UTC
NP-MRD IDNP0336887
Secondary Accession NumbersNone
Natural Product Identification
Common NameEpismilagenin
DescriptionEpismilagenin belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Epismilagenin is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336887 (Epismilagenin)


  Mrv0541 02241215322D          

 36 41  0  0  1  0            999 V2000
   10.2263   -2.3734    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7414   -3.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9568   -2.7859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2423   -3.1984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2423   -4.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5278   -4.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8134   -4.0234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0989   -4.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3844   -4.0234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6699   -4.4359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3844   -3.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0989   -2.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8134   -3.1984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8134   -2.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5278   -2.7859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5278   -1.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2423   -1.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9568   -1.9609    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0430   -1.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7414   -1.7060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2263   -1.0386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9714   -0.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0109   -1.2935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9247   -0.4730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5921    0.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3458   -0.3236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0133    0.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4321   -1.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7646   -1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0109   -2.1185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7414   -0.8810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6388   -3.0879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9568   -3.6109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2423   -2.3734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5278   -3.6109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8134   -4.8484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
  4 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
  3 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
  1 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 29  1  1  0  0  0
 23 30  1  0  0  0  0
  1 30  1  0  0  0  0
 20 31  1  6  0  0  0
  1 32  1  6  0  0  0
  3 33  1  6  0  0  0
  4 34  1  1  0  0  0
 15 35  1  6  0  0  0
  7 36  1  1  0  0  0
M  END
Download

3D MOL for NP0336887 (Epismilagenin)

Download
3D SDF for NP0336887 (Epismilagenin)

  Mrv0541 02241215322D          

 36 41  0  0  1  0            999 V2000
   10.2263   -2.3734    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7414   -3.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9568   -2.7859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2423   -3.1984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2423   -4.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5278   -4.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8134   -4.0234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0989   -4.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3844   -4.0234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6699   -4.4359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3844   -3.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0989   -2.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8134   -3.1984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8134   -2.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5278   -2.7859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5278   -1.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2423   -1.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9568   -1.9609    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0430   -1.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7414   -1.7060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2263   -1.0386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9714   -0.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0109   -1.2935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9247   -0.4730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5921    0.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3458   -0.3236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0133    0.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4321   -1.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7646   -1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0109   -2.1185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7414   -0.8810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6388   -3.0879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9568   -3.6109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2423   -2.3734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5278   -3.6109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8134   -4.8484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
  4 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
  3 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
  1 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 29  1  1  0  0  0
 23 30  1  0  0  0  0
  1 30  1  0  0  0  0
 20 31  1  6  0  0  0
  1 32  1  6  0  0  0
  3 33  1  6  0  0  0
  4 34  1  1  0  0  0
 15 35  1  6  0  0  0
  7 36  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0336887

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12C[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17+,18-,19-,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1

> <INCHI_KEY>
GMBQZIIUCVWOCD-SGKIHABASA-N

> <FORMULA>
C27H44O3

> <MOLECULAR_WEIGHT>
416.6365

> <EXACT_MASS>
416.329045274

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
50.67383794938443

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'R,18'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16'-ol

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
5.332884935333334

> <ALOGPS_LOGS>
-7.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.2963963211217

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3560752133131748

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
119.41590000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.28e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'R,18'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16'-ol

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0336887 (Epismilagenin)
Download
PDB for NP0336887 (Epismilagenin)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      19.089  -4.430   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.184  -5.676   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.719  -5.200   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.386  -5.970   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.386  -7.510   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.052  -8.280   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.718  -7.510   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.385  -8.280   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.051  -7.510   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.717  -8.280   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      10.051  -5.970   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.385  -5.200   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.718  -5.970   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.718  -4.430   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.052  -5.200   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.052  -3.660   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.386  -2.890   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.719  -3.660   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.880  -2.129   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.184  -3.185   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.089  -1.939   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.613  -0.474   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.554  -2.415   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      20.393  -0.883   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      21.639   0.022   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      23.045  -0.604   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      24.291   0.301   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      23.207  -2.136   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.961  -3.041   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      20.554  -3.955   0.000  0.00  0.00           O+0
HETATM   31  H   UNK     0      18.184  -1.645   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      19.859  -5.764   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      16.719  -6.740   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      15.386  -4.430   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      14.052  -6.740   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      12.718  -9.050   0.000  0.00  0.00           H+0
CONECT    1    2   20   30   32                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   18   33                                             
CONECT    4    3    5   15   34                                             
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   13   36                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    7   14   15                                             
CONECT   14   13                                                            
CONECT   15   13    4   16   35                                             
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17    3   19   20                                             
CONECT   19   18                                                            
CONECT   20   18    1   21   31                                             
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   29   30                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   23                                                       
CONECT   30   23    1                                                       
CONECT   31   20                                                            
CONECT   32    1                                                            
CONECT   33    3                                                            
CONECT   34    4                                                            
CONECT   35   15                                                            
CONECT   36    7                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   82    0
END

Download
3D PDB for NP0336887 (Epismilagenin)
Download
SMILES for NP0336887 (Epismilagenin)
[H][C@]12C[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2
Download
INCHI for NP0336887 (Epismilagenin)
InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17+,18-,19-,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1
Download
View in JSmol
Synonyms
ValueSource
Epi-sarsasapogeninMeSH
Sarsasapogenin, (3beta,5beta)-isomerMeSH
Sarsasapogenin, (3beta,5beta,25S)-isomerMeSH
TigogeninMeSH
SarsaponinMeSH
SarsasapogeninMeSH
SmilageninMeSH
Sarsasapogenin, (3beta,5alpha,25R)-isomerMeSH
Sarsasapogenin, (3beta,5beta,25R)-isomerMeSH
Sarsasapogenin, (3beta,5alpha,25S)-isomerMeSH
Chemical FormulaC27H44O3
Average Mass416.6365 Da
Monoisotopic Mass416.32905 Da
IUPAC Name(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'R,18'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16'-ol
Traditional Name(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'R,18'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16'-ol
CAS Registry NumberNot Available
SMILES
[H][C@]12C[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2
InChI Identifier
InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17+,18-,19-,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1
InChI KeyGMBQZIIUCVWOCD-SGKIHABASA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTriterpenoids  
Direct ParentTriterpenoids  
Alternative Parents
Substituents
  • Triterpenoid
    • 

  • Spirostane skeleton
    • 

  • 3-hydroxysteroid
    • 

  • Hydroxysteroid
    • 

  • 3-alpha-hydroxysteroid
    • 

  • Steroid
    • 

  • Ketal
    • 

  • Oxane
    • 

  • Tetrahydrofuran
    • 

  • Cyclic alcohol
    • 

  • Secondary alcohol
    • 

  • Acetal
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Alcohol
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP4.52ALOGPS
logP5.33ChemAxon
logS-7.1ALOGPS
pKa (Strongest Acidic)18.3ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.69 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity119.42 m³·mol⁻¹ChemAxon
Polarizability50.67 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008514  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound99512  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available