Np mrd loader

Showing NP-Card for (24E)-3beta,15alpha,22S-Triacetoxylanosta-7,9(11),24-trien-26-oic acid (NP0048265)

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Record Information
Version2.0
Created at2022-03-17 20:53:43 UTC
Updated at2022-03-17 20:53:43 UTC
NP-MRD IDNP0048265
Secondary Accession NumbersNone
Natural Product Identification
Common Name(24E)-3beta,15alpha,22S-Triacetoxylanosta-7,9(11),24-trien-26-oic acid
Description(24E)-3beta,15alpha,22S-Triacetoxylanosta-7,9(11),24-trien-26-oic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units (24E)-3beta,15alpha,22S-Triacetoxylanosta-7,9(11),24-trien-26-oic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, (24E)-3beta,15alpha,22S-triacetoxylanosta-7,9(11),24-trien-26-Oic acid has been detected, but not quantified in, mushrooms. (24E)-3beta,15alpha,22S-Triacetoxylanosta-7,9(11),24-trien-26-oic acid is found in Ganoderma lucidum . This could make (24E)-3beta,15alpha,22S-triacetoxylanosta-7,9(11),24-trien-26-Oic acid a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0048265 ((24E)-3beta,15alpha,22S-Triacetoxylanosta-7,9(11),24-trien-26-oic acid)


  Mrv0541 02241209352D          

 44 47  0  0  0  0            999 V2000
    0.7842    1.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6346    1.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568    1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9051    0.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568    0.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6806   -0.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3072   -1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496   -3.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7726   -2.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3993   -1.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6519   -1.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5022   -0.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0252   -0.2983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4115   -0.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6346    0.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1116    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7842    1.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1116    1.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1864    2.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8590    2.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6058    2.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7554    2.1665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 43 44  1  0  0  0  0
M  END
Download

3D MOL for NP0048265 ((24E)-3beta,15alpha,22S-Triacetoxylanosta-7,9(11),24-trien-26-oic acid)

Download
3D SDF for NP0048265 ((24E)-3beta,15alpha,22S-Triacetoxylanosta-7,9(11),24-trien-26-oic acid)

  Mrv0541 02241209352D          

 44 47  0  0  0  0            999 V2000
    0.7842    1.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6346    1.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568    1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9051    0.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568    0.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6806   -0.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3072   -1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496   -3.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7726   -2.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3993   -1.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6519   -1.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5022   -0.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0252   -0.2983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4115   -0.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6346    0.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1116    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1864    2.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8590    2.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6058    2.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310    1.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9051    0.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3532    1.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0252    1.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9511    2.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6979    2.8386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8303    3.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3705   -1.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8474   -0.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3705    0.3738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1173   -2.1665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5942   -2.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8187   -3.5860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748    1.7932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5022    2.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8015    3.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4453    1.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3705    2.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1173    2.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 34  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  2  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
 22 31  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 25 40  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
 29 43  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048265

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C(C\C=C(/C)C(O)=O)OC(C)=O)C1CC(OC(C)=O)C2(C)C3=CCC4C(C)(C)C(CCC4(C)C3=CCC12C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H52O8/c1-20(32(40)41)11-13-28(42-22(3)37)21(2)27-19-31(44-24(5)39)36(10)26-12-14-29-33(6,7)30(43-23(4)38)16-17-34(29,8)25(26)15-18-35(27,36)9/h11-12,15,21,27-31H,13-14,16-19H2,1-10H3,(H,40,41)/b20-11+

> <INCHI_KEY>
OCLVBEOPEKEKNM-RGVLZGJSSA-N

> <FORMULA>
C36H52O8

> <MOLECULAR_WEIGHT>
612.7933

> <EXACT_MASS>
612.36621864

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
68.7841172575786

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-5-(acetyloxy)-6-[5,12-bis(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid

> <ALOGPS_LOGP>
6.96

> <JCHEM_LOGP>
5.320243830333334

> <ALOGPS_LOGS>
-6.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.446618893880847

> <JCHEM_PKA_STRONGEST_BASIC>
-6.526949973432118

> <JCHEM_POLAR_SURFACE_AREA>
116.19999999999999

> <JCHEM_REFRACTIVITY>
167.9410000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.13e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-5-(acetyloxy)-6-[5,12-bis(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0048265 ((24E)-3beta,15alpha,22S-Triacetoxylanosta-7,9(11),24-trien-26-oic acid)
Download
PDB for NP0048265 ((24E)-3beta,15alpha,22S-Triacetoxylanosta-7,9(11),24-trien-26-oic acid)
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       1.464   3.625   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.185   2.092   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.719   2.649   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.556   1.395   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.719   0.140   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.137  -1.255   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.440  -2.649   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.066  -6.275   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.042  -5.021   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.345  -3.625   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.950  -3.068   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.671  -1.533   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.647  -0.557   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.768  -0.976   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.185   0.559   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.208   0.001   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.464   0.698   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.464   2.092   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.208   2.928   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.348   4.462   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.603   5.021   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.997   4.462   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.858   2.928   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.556   1.395   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.277   4.044   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.393   2.231   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.647   3.068   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.509   4.602   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -6.903   5.299   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -5.090   6.694   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.253   5.438   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.417   6.694   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.158  -1.952   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.182  -0.696   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.158   0.698   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       9.552  -4.044   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.576  -5.299   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.995  -6.694   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       5.926   3.347   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.671   4.323   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.229   5.857   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -8.298   2.928   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -8.158   4.462   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -9.552   5.299   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   15   19                                             
CONECT    3    2    4   25                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    8   10   37                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12    6   11   13                                                  
CONECT   13   12   34                                                       
CONECT   14   15                                                            
CONECT   15    2    5   14   16                                             
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19    2   18   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   31                                                  
CONECT   23   18   22   24   26                                             
CONECT   24   23                                                            
CONECT   25    3   40                                                       
CONECT   26   23   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   43                                                       
CONECT   30   31                                                            
CONECT   31   22   28   30   32                                             
CONECT   32   31                                                            
CONECT   33   34                                                            
CONECT   34   13   33   35                                                  
CONECT   35   34                                                            
CONECT   36   37                                                            
CONECT   37    9   36   38                                                  
CONECT   38   37                                                            
CONECT   39   40                                                            
CONECT   40   25   39   41                                                  
CONECT   41   40                                                            
CONECT   42   43                                                            
CONECT   43   29   42   44                                                  
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

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3D PDB for NP0048265 ((24E)-3beta,15alpha,22S-Triacetoxylanosta-7,9(11),24-trien-26-oic acid)
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SMILES for NP0048265 ((24E)-3beta,15alpha,22S-Triacetoxylanosta-7,9(11),24-trien-26-oic acid)
CC(C(C\C=C(/C)C(O)=O)OC(C)=O)C1CC(OC(C)=O)C2(C)C3=CCC4C(C)(C)C(CCC4(C)C3=CCC12C)OC(C)=O
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INCHI for NP0048265 ((24E)-3beta,15alpha,22S-Triacetoxylanosta-7,9(11),24-trien-26-oic acid)
InChI=1S/C36H52O8/c1-20(32(40)41)11-13-28(42-22(3)37)21(2)27-19-31(44-24(5)39)36(10)26-12-14-29-33(6,7)30(43-23(4)38)16-17-34(29,8)25(26)15-18-35(27,36)9/h11-12,15,21,27-31H,13-14,16-19H2,1-10H3,(H,40,41)/b20-11+
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Synonyms
ValueSource
(24E)-3b,15a,22S-Triacetoxylanosta-7,9(11),24-trien-26-OateGenerator
(24E)-3b,15a,22S-Triacetoxylanosta-7,9(11),24-trien-26-Oic acidGenerator
(24E)-3beta,15alpha,22S-Triacetoxylanosta-7,9(11),24-trien-26-OateGenerator
(24E)-3Β,15α,22S-triacetoxylanosta-7,9(11),24-trien-26-OateGenerator
(24E)-3Β,15α,22S-triacetoxylanosta-7,9(11),24-trien-26-Oic acidGenerator
3b,15a,22S-Triacetoxylanosta-7,9(11),24E-trien-26-Oic acidHMDB
(2E)-5-(Acetyloxy)-6-[5,12-bis(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoateGenerator
Chemical FormulaC36H52O8
Average Mass612.7933 Da
Monoisotopic Mass612.36622 Da
IUPAC Name(2E)-5-(acetyloxy)-6-[5,12-bis(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid
Traditional Name(2E)-5-(acetyloxy)-6-[5,12-bis(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid
CAS Registry Number112430-70-3
SMILES
CC(C(C\C=C(/C)C(O)=O)OC(C)=O)C1CC(OC(C)=O)C2(C)C3=CCC4C(C)(C)C(CCC4(C)C3=CCC12C)OC(C)=O
InChI Identifier
InChI=1S/C36H52O8/c1-20(32(40)41)11-13-28(42-22(3)37)21(2)27-19-31(44-24(5)39)36(10)26-12-14-29-33(6,7)30(43-23(4)38)16-17-34(29,8)25(26)15-18-35(27,36)9/h11-12,15,21,27-31H,13-14,16-19H2,1-10H3,(H,40,41)/b20-11+
InChI KeyOCLVBEOPEKEKNM-RGVLZGJSSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Agaricus bisporusFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Ganoderma lucidumFungi
Pleurotus ostreatusFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
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
    • 

  • Cholane-skeleton
    • 

  • Bile acid, alcohol, or derivatives
    • 

  • Steroid ester
    • 

  • Steroid acid
    • 

  • Steroid
    • 

  • Delta-7-steroid
    • 

  • Tetracarboxylic acid or derivatives
    • 

  • Carboxylic acid ester
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • 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
logP6.96ALOGPS
logP5.32ChemAxon
logS-6.1ALOGPS
pKa (Strongest Acidic)4.45ChemAxon
pKa (Strongest Basic)-6.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area116.2 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity167.94 m³·mol⁻¹ChemAxon
Polarizability68.78 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0035606  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB014304  
KNApSAcK IDC00023848  
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13916690  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References