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Showing NP-Card for Ananasic acid (NP0049024)

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Record Information
Version2.0
Created at2022-03-17 21:05:56 UTC
Updated at2022-03-17 21:05:56 UTC
NP-MRD IDNP0049024
Secondary Accession NumbersNone
Natural Product Identification
Common NameAnanasic acid
DescriptionAnanasic acid, also known as ananasate, belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. Ananasic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Ananasic acid has been detected, but not quantified in, fruits and pineapples. This could make ananasic acid a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0049024 (Ananasic acid)


  Mrv1652305221920342D          

 36 40  0  0  0  0            999 V2000
    5.3966    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7876    5.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9938    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7749    4.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4640    5.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9703    5.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0730    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6594    6.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2485    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8121    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5927    0.1240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3727    3.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8422    6.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1658    7.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467    5.1479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 17  1  1  0  0  0  0
 17  8  1  0  0  0  0
 18  2  1  0  0  0  0
 18  9  2  0  0  0  0
 19 14  1  0  0  0  0
 19 17  1  0  0  0  0
 20 10  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25 18  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 20  1  0  0  0  0
 26 22  1  0  0  0  0
 27  5  1  0  0  0  0
 27 15  1  0  0  0  0
 27 19  1  0  0  0  0
 28  6  1  0  0  0  0
 28 21  1  0  0  0  0
 28 23  1  0  0  0  0
 28 27  1  0  0  0  0
 29 13  1  0  0  0  0
 29 16  1  0  0  0  0
 29 20  1  0  0  0  0
 30 16  1  0  0  0  0
 30 21  1  0  0  0  0
 30 24  1  0  0  0  0
 30 29  1  0  0  0  0
 31 22  1  0  0  0  0
 32 23  1  0  0  0  0
 33 24  1  0  0  0  0
 34 25  2  0  0  0  0
 35 25  1  0  0  0  0
 36  9  1  0  0  0  0
M  END
Download

3D MOL for NP0049024 (Ananasic acid)

Download
3D SDF for NP0049024 (Ananasic acid)

  Mrv1652305221920342D          

 36 40  0  0  0  0            999 V2000
    5.3966    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7876    5.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9938    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7749    4.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4640    5.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9703    5.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0730    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6594    6.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2485    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8121    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5927    0.1240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3727    3.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8422    6.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1658    7.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467    5.1479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 17  1  1  0  0  0  0
 17  8  1  0  0  0  0
 18  2  1  0  0  0  0
 18  9  2  0  0  0  0
 19 14  1  0  0  0  0
 19 17  1  0  0  0  0
 20 10  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25 18  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 20  1  0  0  0  0
 26 22  1  0  0  0  0
 27  5  1  0  0  0  0
 27 15  1  0  0  0  0
 27 19  1  0  0  0  0
 28  6  1  0  0  0  0
 28 21  1  0  0  0  0
 28 23  1  0  0  0  0
 28 27  1  0  0  0  0
 29 13  1  0  0  0  0
 29 16  1  0  0  0  0
 29 20  1  0  0  0  0
 30 16  1  0  0  0  0
 30 21  1  0  0  0  0
 30 24  1  0  0  0  0
 30 29  1  0  0  0  0
 31 22  1  0  0  0  0
 32 23  1  0  0  0  0
 33 24  1  0  0  0  0
 34 25  2  0  0  0  0
 35 25  1  0  0  0  0
 36  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049024

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(CCC(C)C1CC(O)C2(C)C3CCC4C5(CC35C(O)CC12C)CCC(O)C4(C)C)=C(\C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O5/c1-17(8-7-9-18(2)25(34)35)19-14-23(32)28(6)21-11-10-20-26(3,4)22(31)12-13-29(20)16-30(21,29)24(33)15-27(19,28)5/h9,17,19-24,31-33H,7-8,10-16H2,1-6H3,(H,34,35)/b18-9+

> <INCHI_KEY>
ITIWNCJDHYQADX-GIJQJNRQSA-N

> <FORMULA>
C30H48O5

> <MOLECULAR_WEIGHT>
488.6991

> <EXACT_MASS>
488.350174646

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
57.772505633846094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-2-methyl-6-{6,13,18-trihydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl}hept-2-enoic acid

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
4.277732844333334

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.489408096368283

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.58201662771397

> <JCHEM_PKA_STRONGEST_BASIC>
0.027447360084833172

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
136.78139999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-methyl-6-{6,13,18-trihydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl}hept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0049024 (Ananasic acid)
Download
PDB for NP0049024 (Ananasic acid)
HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0      10.074   5.119   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.803  10.404   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.007   0.186   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.855   0.858   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.736   5.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.172   1.221   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.913   7.972   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.968   6.757   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.333   9.399   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.985   0.725   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.501   0.996   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.993   4.257   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.523   4.528   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.031   2.635   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.071   5.342   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.039   4.799   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.548   5.330   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.278  10.615   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.603   4.114   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.993   1.903   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.025   2.445   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.516   2.809   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.756   1.771   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.555   5.071   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.698  12.041   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.523   1.632   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.064   4.164   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.541   2.716   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.516   3.351   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.032   3.622   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.032   2.538   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.706   0.232   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.562   6.248   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       7.172  12.252   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       9.643  13.257   0.000  0.00  0.00           O+0
HETATM   36  H   UNK     0       6.807   9.609   0.000  0.00  0.00           H+0
CONECT    1   17                                                            
CONECT    2   18                                                            
CONECT    3   26                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7    8    9                                                       
CONECT    8    7   17                                                       
CONECT    9    7   18   36                                                  
CONECT   10   11   20                                                       
CONECT   11   10   21                                                       
CONECT   12   13   22                                                       
CONECT   13   12   29                                                       
CONECT   14   19   23                                                       
CONECT   15   24   27                                                       
CONECT   16   29   30                                                       
CONECT   17    1    8   19                                                  
CONECT   18    2    9   25                                                  
CONECT   19   14   17   27                                                  
CONECT   20   10   26   29                                                  
CONECT   21   11   28   30                                                  
CONECT   22   12   26   31                                                  
CONECT   23   14   28   32                                                  
CONECT   24   15   30   33                                                  
CONECT   25   18   34   35                                                  
CONECT   26    3    4   20   22                                             
CONECT   27    5   15   19   28                                             
CONECT   28    6   21   23   27                                             
CONECT   29   13   16   20   30                                             
CONECT   30   16   21   24   29                                             
CONECT   31   22                                                            
CONECT   32   23                                                            
CONECT   33   24                                                            
CONECT   34   25                                                            
CONECT   35   25                                                            
CONECT   36    9                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

Download
3D PDB for NP0049024 (Ananasic acid)
Download
SMILES for NP0049024 (Ananasic acid)
[H]\C(CCC(C)C1CC(O)C2(C)C3CCC4C5(CC35C(O)CC12C)CCC(O)C4(C)C)=C(\C)C(O)=O
Download
INCHI for NP0049024 (Ananasic acid)
InChI=1S/C30H48O5/c1-17(8-7-9-18(2)25(34)35)19-14-23(32)28(6)21-11-10-20-26(3,4)22(31)12-13-29(20)16-30(21,29)24(33)15-27(19,28)5/h9,17,19-24,31-33H,7-8,10-16H2,1-6H3,(H,34,35)/b18-9+
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View in JSmol
Synonyms
ValueSource
AnanasateGenerator
(-)-2',3'-Dideoxy-5-fluoro-3'-thiacytidineHMDB
(-)-2'-Deoxy-5-fluoro-3'-thiacytidineHMDB
(-)-FTCHMDB
1-(2-(Hydroxymethyl)oxathiolan-5-yl)-5-fluorocytosineHMDB
2',3'-Dideoxy-5-fluoro-3'-thiacytidineHMDB
2'-Deoxy-5-fluoro-3'-oxa-4'-thiocytidineHMDB
2'-Deoxy-5-fluoro-3'-thiacytidineHMDB
2-FTCHMDB
3'-Thia-2'.3'-dideoxy-5-fluorocytidineHMDB
3b,11a,15a-Trihydroxycycloart-24E-en-26-Oic acidHMDB
5-fluoro-1-(2-(Hydroxymethyl)-1,3-oxathiolan-5-yl)cytosineHMDB
5-fluoro-2'-Deoxy-3'-thiacytidineHMDB
CoviracilHMDB
DotfcHMDB
EmtricitabineHMDB
EmtrivaHMDB
ETVHMDB
RacivirHMDB
RCVHMDB
TruvadaHMDB
(2E)-2-Methyl-6-{6,13,18-trihydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}hept-2-enoateGenerator
Chemical FormulaC30H48O5
Average Mass488.6991 Da
Monoisotopic Mass488.35017 Da
IUPAC Name(2E)-2-methyl-6-{6,13,18-trihydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl}hept-2-enoic acid
Traditional Name(2E)-2-methyl-6-{6,13,18-trihydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl}hept-2-enoic acid
CAS Registry Number60877-02-3
SMILES
[H]\C(CCC(C)C1CC(O)C2(C)C3CCC4C5(CC35C(O)CC12C)CCC(O)C4(C)C)=C(\C)C(O)=O
InChI Identifier
InChI=1S/C30H48O5/c1-17(8-7-9-18(2)25(34)35)19-14-23(32)28(6)21-11-10-20-26(3,4)22(31)12-13-29(20)16-30(21,29)24(33)15-27(19,28)5/h9,17,19-24,31-33H,7-8,10-16H2,1-6H3,(H,34,35)/b18-9+
InChI KeyITIWNCJDHYQADX-GIJQJNRQSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Ananas comosusFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSteroids and steroid derivatives  
Sub ClassCycloartanols and derivatives  
Direct ParentCycloartanols and derivatives  
Alternative Parents
Substituents
  • Cycloartanol-skeleton
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  • Triterpenoid
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  • 9b,19-cyclo-lanostane-skeleton
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  • Cycloartane-skeleton
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  • Trihydroxy bile acid, alcohol, or derivatives
    • 

  • Hydroxy bile acid, alcohol, or derivatives
    • 

  • Bile acid, alcohol, or derivatives
    • 

  • Steroid acid
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  • 3-hydroxysteroid
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  • 15-hydroxysteroid
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  • Hydroxysteroid
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  • 11-hydroxysteroid
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  • Medium-chain fatty acid
    • 

  • Hydroxy fatty acid
    • 

  • Unsaturated fatty acid
    • 

  • Fatty acid
    • 

  • Fatty acyl
    • 

  • Cyclic alcohol
    • 

  • Secondary alcohol
    • 

  • Polyol
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • Alcohol
    • 

  • 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
logP3.98ALOGPS
logP4.28ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)4.58ChemAxon
pKa (Strongest Basic)0.027ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area97.99 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity136.78 m³·mol⁻¹ChemAxon
Polarizability57.77 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0038116  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB017341  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752309  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available