Np mrd loader

Showing NP-Card for Ligstroside (NP0341433)

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Record Information
Version2.0
Created at2024-09-12 09:12:10 UTC
Updated at2024-09-12 09:12:10 UTC
NP-MRD IDNP0341433
Secondary Accession NumbersNone
Natural Product Identification
Common NameLigstroside
Description Methyl 3-ethylidene-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-2-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0341433 (Ligstroside)


  Mrv1652304022019472D          

 40 42  0  0  1  0            999 V2000
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    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
   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    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
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    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
    4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 C   0  0  2  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
    7.1447    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0012    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    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
    7.8592    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  1  0  0  0  0
 13  4  2  0  0  0  0
 13  5  1  0  0  0  0
 13  8  1  0  0  0  0
 14  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  3  2  0  0  0  0
 16 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17 12  2  0  0  0  0
 17 16  1  0  0  0  0
 18 11  1  1  0  0  0
 19 10  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 17  1  0  0  0  0
 24 15  1  0  0  0  0
 25 22  1  0  0  0  0
 26 11  1  0  0  0  0
 27 14  1  0  0  0  0
 28 19  2  0  0  0  0
 20 29  1  6  0  0  0
 21 30  1  6  0  0  0
 22 31  1  6  0  0  0
 32 23  2  0  0  0  0
 33  2  1  0  0  0  0
 33 23  1  0  0  0  0
 34  9  1  0  0  0  0
 34 19  1  0  0  0  0
 35 12  1  0  0  0  0
 35 24  1  0  0  0  0
 36 18  1  0  0  0  0
 36 25  1  0  0  0  0
 37 24  1  0  0  0  0
 25 37  1  1  0  0  0
 38  3  1  0  0  0  0
 39 16  1  0  0  0  0
 40 24  1  0  0  0  0
M  END
Download

3D MOL for NP0341433 (Ligstroside)

Download
3D SDF for NP0341433 (Ligstroside)

  Mrv1652304022019472D          

 40 42  0  0  1  0            999 V2000
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    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
   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    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
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    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
    4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 C   0  0  2  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
    7.1447    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0012    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    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
    7.8592    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  1  0  0  0  0
 13  4  2  0  0  0  0
 13  5  1  0  0  0  0
 13  8  1  0  0  0  0
 14  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  3  2  0  0  0  0
 16 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17 12  2  0  0  0  0
 17 16  1  0  0  0  0
 18 11  1  1  0  0  0
 19 10  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 17  1  0  0  0  0
 24 15  1  0  0  0  0
 25 22  1  0  0  0  0
 26 11  1  0  0  0  0
 27 14  1  0  0  0  0
 28 19  2  0  0  0  0
 20 29  1  6  0  0  0
 21 30  1  6  0  0  0
 22 31  1  6  0  0  0
 32 23  2  0  0  0  0
 33  2  1  0  0  0  0
 33 23  1  0  0  0  0
 34  9  1  0  0  0  0
 34 19  1  0  0  0  0
 35 12  1  0  0  0  0
 35 24  1  0  0  0  0
 36 18  1  0  0  0  0
 36 25  1  0  0  0  0
 37 24  1  0  0  0  0
 25 37  1  1  0  0  0
 38  3  1  0  0  0  0
 39 16  1  0  0  0  0
 40 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0341433

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(C)=C1C([H])(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)OC=C(C(=O)OC)C1([H])CC(=O)OCCC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H32O12/c1-3-15-16(10-19(28)34-9-8-13-4-6-14(27)7-5-13)17(23(32)33-2)12-35-24(15)37-25-22(31)21(30)20(29)18(11-26)36-25/h3-7,12,16,18,20-22,24-27,29-31H,8-11H2,1-2H3/b15-3-/t16?,18-,20-,21-,22-,24?,25+/m1/s1

> <INCHI_KEY>
GMQXOLRKJQWPNB-INPORNBYSA-N

> <FORMULA>
C25H32O12

> <MOLECULAR_WEIGHT>
524.519

> <EXACT_MASS>
524.18937647

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
52.302281586844

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 3-ethylidene-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-2-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
0.41484107733333386

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.207358372188862

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.502880966570586

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810849052288235

> <JCHEM_POLAR_SURFACE_AREA>
181.43999999999997

> <JCHEM_REFRACTIVITY>
126.23729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 5-ethylidene-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-6-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0341433 (Ligstroside)
Download
PDB for NP0341433 (Ligstroside)
HEADER    PROTEIN                                 02-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-APR-20         0                                  
HETATM    1  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  16.940   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  12.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669  12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  12.320   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003   5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  12.320   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.337   7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336  14.630   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336  10.010   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669   7.700   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      13.337   3.080   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -4.001  10.010   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.335  10.780   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      14.671   5.390   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      14.671   8.470   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      12.003  10.010   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      10.669  15.400   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       8.002  15.400   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.001  13.090   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      10.669  10.780   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      10.669   6.160   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   38  H   UNK     0       5.335   9.240   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       8.002  13.860   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       8.002   9.240   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2   33                                                            
CONECT    3    1   15   38                                                  
CONECT    4    6   13                                                       
CONECT    5    7   13                                                       
CONECT    6    4   14                                                       
CONECT    7    5   14                                                       
CONECT    8    9   13                                                       
CONECT    9    8   34                                                       
CONECT   10   16   19                                                       
CONECT   11   18   26                                                       
CONECT   12   17   35                                                       
CONECT   13    4    5    8                                                  
CONECT   14    6    7   27                                                  
CONECT   15    3   16   24                                                  
CONECT   16   10   15   17   39                                             
CONECT   17   12   16   23                                                  
CONECT   18   11   20   36                                                  
CONECT   19   10   28   34                                                  
CONECT   20   18   21   29                                                  
CONECT   21   20   22   30                                                  
CONECT   22   21   25   31                                                  
CONECT   23   17   32   33                                                  
CONECT   24   15   35   37   40                                             
CONECT   25   22   36   37                                                  
CONECT   26   11                                                            
CONECT   27   14                                                            
CONECT   28   19                                                            
CONECT   29   20                                                            
CONECT   30   21                                                            
CONECT   31   22                                                            
CONECT   32   23                                                            
CONECT   33    2   23                                                       
CONECT   34    9   19                                                       
CONECT   35   12   24                                                       
CONECT   36   18   25                                                       
CONECT   37   24   25                                                       
CONECT   38    3                                                            
CONECT   39   16                                                            
CONECT   40   24                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   84    0
END

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3D PDB for NP0341433 (Ligstroside)
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SMILES for NP0341433 (Ligstroside)
[H]C(C)=C1C([H])(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)OC=C(C(=O)OC)C1([H])CC(=O)OCCC1=CC=C(O)C=C1
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INCHI for NP0341433 (Ligstroside)
InChI=1S/C25H32O12/c1-3-15-16(10-19(28)34-9-8-13-4-6-14(27)7-5-13)17(23(32)33-2)12-35-24(15)37-25-22(31)21(30)20(29)18(11-26)36-25/h3-7,12,16,18,20-22,24-27,29-31H,8-11H2,1-2H3/b15-3-/t16?,18-,20-,21-,22-,24?,25+/m1/s1
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Synonyms
ValueSource
Methyl 3-ethylidene-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-2-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylic acidGenerator
Chemical FormulaC25H32O12
Average Mass524.5190 Da
Monoisotopic Mass524.18938 Da
IUPAC Namemethyl 3-ethylidene-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-2-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate
Traditional Namemethyl 5-ethylidene-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-6-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate
CAS Registry NumberNot Available
SMILES
[H]C(C)=C1C([H])(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)OC=C(C(=O)OC)C1([H])CC(=O)OCCC1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C25H32O12/c1-3-15-16(10-19(28)34-9-8-13-4-6-14(27)7-5-13)17(23(32)33-2)12-35-24(15)37-25-22(31)21(30)20(29)18(11-26)36-25/h3-7,12,16,18,20-22,24-27,29-31H,8-11H2,1-2H3/b15-3-/t16?,18-,20-,21-,22-,24?,25+/m1/s1
InChI KeyGMQXOLRKJQWPNB-INPORNBYSA-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
logP0.77ALOGPS
logP0.41ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)9.5ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area181.44 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity126.24 m³·mol⁻¹ChemAxon
Polarizability52.3 ųChemAxon
Number of Rings3ChemAxon
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