Np mrd loader

Showing NP-Card for Luteoxanthin (NP0047154)

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Record Information
Version2.0
Created at2022-03-17 20:35:32 UTC
Updated at2022-03-17 20:35:32 UTC
NP-MRD IDNP0047154
Secondary Accession NumbersNone
Natural Product Identification
Common NameLuteoxanthin
DescriptionLuteoxanthin belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. Luteoxanthin is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0047154 (Luteoxanthin)


  Mrv0541 02241212522D          

 44 47  0  0  0  0            999 V2000
   -4.3018    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0163    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0163   -0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3018   -1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5873   -0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5873    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8728    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1584    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7294    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6995    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1284    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8429    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5574    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2719    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9863    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439    1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140    1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7008    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4153    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9863   -0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1297    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8442    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5587    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8442   -0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2731    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5587    1.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9876    1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9876    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7021    1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7021    0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4165    1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9876    2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1310    1.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2896   -0.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1146   -0.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7307   -1.1196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 43  1  0  0  0  0
  3 44  1  0  0  0  0
M  END
Download

3D MOL for NP0047154 (Luteoxanthin)

Download
3D SDF for NP0047154 (Luteoxanthin)

  Mrv0541 02241212522D          

 44 47  0  0  0  0            999 V2000
   -4.3018    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0163   -0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3018   -1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5873   -0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5873    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1584    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7294    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6995    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1284    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8429    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5574    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2719    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9863    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439    1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140    1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7008    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4153    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9863   -0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1297    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8442    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5587    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8442   -0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2731    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5587    1.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9876    1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9876    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7021    1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7021    0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4165    0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4165    1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9876    2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1310    1.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2896   -0.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1146   -0.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8728   -0.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1979   -1.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7143    1.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8893    1.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7307   -1.1196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  9 19  1  0  0  0  0
 13 20  1  0  0  0  0
 18 21  1  0  0  0  0
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 18 23  1  0  0  0  0
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 24 25  2  0  0  0  0
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 28 26  1  0  0  0  0
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 32 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 33  1  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 36  1  0  0  0  0
 35 37  1  0  0  0  0
 33 38  1  0  0  0  0
 33 39  1  0  0  0  0
  6 40  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  3 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047154

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(\C=C\C=C(/C)\C=C\C12OC1(C)CC(O)CC2(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)C1OC2(C)CC(O)CC(C)(C)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-40-37(7,8)25-33(42)27-39(40,10)44-40)15-11-12-16-29(2)19-14-20-31(4)34-23-35-36(5,6)24-32(41)26-38(35,9)43-34/h11-23,32-34,41-42H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+

> <INCHI_KEY>
YNNRPBRNWWIQPQ-OMSIYMKDSA-N

> <FORMULA>
C40H56O4

> <MOLECULAR_WEIGHT>
600.8702

> <EXACT_MASS>
600.41786028

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
74.7924543308581

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-ol

> <ALOGPS_LOGP>
8.21

> <JCHEM_LOGP>
6.986384524

> <ALOGPS_LOGS>
-5.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.43538458296916

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.833258377926263

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7377022034819802

> <JCHEM_POLAR_SURFACE_AREA>
62.22

> <JCHEM_REFRACTIVITY>
192.20180000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.26e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
luteoxanthin

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0047154 (Luteoxanthin)
Download
PDB for NP0047154 (Luteoxanthin)
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      -8.030   0.990   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.364   0.220   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.364  -1.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.030  -2.090   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.696  -1.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.696   0.220   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.363   0.990   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.029   0.220   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.695   0.990   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.362   0.220   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.028   0.990   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.306   0.220   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.639   0.990   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.973   0.220   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.307   0.990   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.640   0.220   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.974   0.990   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.308   0.220   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.695   2.530   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.639   2.530   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.641   0.990   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.975   0.220   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.308  -1.320   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.309   0.990   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.643   0.220   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.976   0.990   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.643  -1.320   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.310   0.220   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      15.976   2.530   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      18.644   2.530   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.644   0.990   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.977   3.300   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.977   0.220   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.311   0.990   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.311   2.530   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.644   4.070   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      22.645   3.300   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      19.207  -1.114   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      20.747  -1.114   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.363  -0.660   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -5.969  -2.678   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.800   2.324   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.260   2.324   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -10.697  -2.090   0.000  0.00  0.00           O+0
CONECT    1    2    6   42   43                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   44                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   40   41                                             
CONECT    6    1    5    7   40                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   19                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   21   23                                                  
CONECT   19    9                                                            
CONECT   20   13                                                            
CONECT   21   18   22                                                       
CONECT   22   21   24                                                       
CONECT   23   18                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   28   29                                                  
CONECT   27   25                                                            
CONECT   28   26   31                                                       
CONECT   29   26   30                                                       
CONECT   30   29   32   31   36                                             
CONECT   31   28   30   33                                                  
CONECT   32   30   35                                                       
CONECT   33   31   34   38   39                                             
CONECT   34   33   35                                                       
CONECT   35   32   34   37                                                  
CONECT   36   30                                                            
CONECT   37   35                                                            
CONECT   38   33                                                            
CONECT   39   33                                                            
CONECT   40    6    5                                                       
CONECT   41    5                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    3                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

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3D PDB for NP0047154 (Luteoxanthin)
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SMILES for NP0047154 (Luteoxanthin)
C\C(\C=C\C=C(/C)\C=C\C12OC1(C)CC(O)CC2(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)C1OC2(C)CC(O)CC(C)(C)C2=C1
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INCHI for NP0047154 (Luteoxanthin)
InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-40-37(7,8)25-33(42)27-39(40,10)44-40)15-11-12-16-29(2)19-14-20-31(4)34-23-35-36(5,6)24-32(41)26-38(35,9)43-34/h11-23,32-34,41-42H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+
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View in JSmol
Synonyms
ValueSource
5,6:5',8'-Diepoxy-5,6,5',8'-tetrahydro-beta,beta-carotene-3,3'-diolChEBI
5,6:5',8'-Diepoxy-5,6,5',8'-tetrahydro-b,b-carotene-3,3'-diolGenerator
5,6:5',8'-Diepoxy-5,6,5',8'-tetrahydro-β,β-carotene-3,3'-diolGenerator
Chemical FormulaC40H56O4
Average Mass600.8702 Da
Monoisotopic Mass600.41786 Da
IUPAC Name2-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-ol
Traditional Nameluteoxanthin
CAS Registry NumberNot Available
SMILES
C\C(\C=C\C=C(/C)\C=C\C12OC1(C)CC(O)CC2(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)C1OC2(C)CC(O)CC(C)(C)C2=C1
InChI Identifier
InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-40-37(7,8)25-33(42)27-39(40,10)44-40)15-11-12-16-29(2)19-14-20-31(4)34-23-35-36(5,6)24-32(41)26-38(35,9)43-34/h11-23,32-34,41-42H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+
InChI KeyYNNRPBRNWWIQPQ-OMSIYMKDSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Capsicum annuumFooDB
Malus pumilaFooDB
Vitis vinifera L.FooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTetraterpenoids  
Direct ParentXanthophylls  
Alternative Parents
Substituents
  • Xanthophyll
    • 

  • Benzofuran
    • 

  • Oxepane
    • 

  • Cyclic alcohol
    • 

  • Dihydrofuran
    • 

  • Secondary alcohol
    • 

  • Dialkyl ether
    • 

  • Oxacycle
    • 

  • Oxirane
    • 

  • Ether
    • 

  • Organoheterocyclic compound
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External Descriptors
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
logP8.21ALOGPS
logP6.99ChemAxon
logS-6ALOGPS
pKa (Strongest Acidic)14.83ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area62.22 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity192.2 m³·mol⁻¹ChemAxon
Polarizability74.79 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB007578  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14251665  
PDB IDNot Available
ChEBI ID35334  
Good Scents IDNot Available
References
General ReferencesNot Available