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Showing NP-Card for Ganosporelactone A (NP0048498)

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Record Information
Version2.0
Created at2022-03-17 20:57:25 UTC
Updated at2022-03-17 20:57:25 UTC
NP-MRD IDNP0048498
Secondary Accession NumbersNone
Natural Product Identification
Common NameGanosporelactone A
DescriptionGanosporelactone A belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring. Ganosporelactone A is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, ganosporelactone a has been detected, but not quantified in, mushrooms. This could make ganosporelactone a a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0048498 (Ganosporelactone A)


  Mrv0541 02241219452D          

 37 42  0  0  0  0            999 V2000
   -3.4964   -0.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4964   -1.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7805   -1.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660   -1.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660   -0.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7805   -0.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502   -1.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358   -1.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358   -0.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502   -0.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772   -0.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772    0.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358    1.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502    0.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2136   -1.7295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1943   -2.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3668   -2.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772   -1.7295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8592   -0.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3407    0.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8592    0.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1185    0.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1185    1.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3407    1.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1185   -0.2386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992   -0.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3860    0.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992    0.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660    1.1586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358    1.9861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772    1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772   -0.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0854    2.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2136    0.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1516   -1.2855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660    0.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1158   -1.1158    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
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 36  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 14 29  2  0  0  0  0
 19 20  1  0  0  0  0
 19 37  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 24 33  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 35  2  0  0  0  0
 27 28  1  0  0  0  0
 27 34  1  0  0  0  0
M  END
Download

3D MOL for NP0048498 (Ganosporelactone A)

Download
3D SDF for NP0048498 (Ganosporelactone A)

  Mrv0541 02241219452D          

 37 42  0  0  0  0            999 V2000
   -3.4964   -0.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4964   -1.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7805   -1.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660   -1.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660   -0.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7805   -0.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502   -1.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358   -1.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358   -0.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502   -0.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772   -0.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772    0.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358    1.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502    0.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2136   -1.7295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1943   -2.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3668   -2.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772   -1.7295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8592   -0.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3407    0.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8592    0.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1185    0.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1185    1.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3407    1.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1185   -0.2386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992   -0.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3860    0.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992    0.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660    1.1586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358    1.9861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772    1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772   -0.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0854    2.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2136    0.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1516   -1.2855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660    0.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1158   -1.1158    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
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 36  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 14 29  2  0  0  0  0
 19 20  1  0  0  0  0
 19 37  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 24 33  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 35  2  0  0  0  0
 27 28  1  0  0  0  0
 27 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048498

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC2(CC(C)C(=O)O2)C2C1C1(C)C(O)C(=O)C3=C(C(O)CC4C(C)(C)C(=O)CCC34C)C1(C)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H40O7/c1-13-11-30(12-14(2)25(36)37-30)21-18(13)28(6)24(35)22(33)20-19(29(28,7)23(21)34)15(31)10-16-26(3,4)17(32)8-9-27(16,20)5/h13-16,18,21,24,31,35H,8-12H2,1-7H3

> <INCHI_KEY>
BINIQAMAYCKIRZ-UHFFFAOYSA-N

> <FORMULA>
C30H40O7

> <MOLECULAR_WEIGHT>
512.6344

> <EXACT_MASS>
512.277403634

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
55.15251111841248

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10',20'-dihydroxy-2',4,7',9',13',17',17'-heptamethylspiro[oxolane-2,5'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-1'(12')-ene-3',5,11',16'-tetrone

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
3.3132823763333343

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.524387983232117

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.893421089140272

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0126846033904977

> <JCHEM_POLAR_SURFACE_AREA>
117.97

> <JCHEM_REFRACTIVITY>
134.9586

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10',20'-dihydroxy-2',4,7',9',13',17',17'-heptamethylspiro[oxolane-2,5'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-1'(12')-ene-3',5,11',16'-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0048498 (Ganosporelactone A)
Download
PDB for NP0048498 (Ganosporelactone A)
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      -6.527  -0.911   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.527  -2.456   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.190  -3.228   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.857  -2.456   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.857  -0.911   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.190  -0.141   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.520  -3.228   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.187  -2.456   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.187  -0.911   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.520  -0.141   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.144  -0.141   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.144   1.395   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.187   2.163   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.520   1.395   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -7.865  -3.228   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -5.963  -4.567   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.418  -4.567   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.144  -3.228   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.604  -0.615   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.503   0.628   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.604   1.866   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.955   1.099   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.955   2.626   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.503   3.097   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.955  -0.445   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.412  -0.929   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.321   0.314   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.412   1.563   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.857   2.163   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.187   3.707   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.144   2.940   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.144  -1.686   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.026   4.567   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.865   0.314   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.883  -2.400   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.857   0.628   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.083  -2.083   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   15                                                  
CONECT    3    2    4   16   17                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   36                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   18                                                  
CONECT    9    8   10   11                                                  
CONECT   10    5    9   14                                                  
CONECT   11    9   12   19   32                                             
CONECT   12   11   13   21   31                                             
CONECT   13   12   14   30                                                  
CONECT   14   10   13   29                                                  
CONECT   15    2                                                            
CONECT   16    3                                                            
CONECT   17    3                                                            
CONECT   18    8                                                            
CONECT   19   11   20   37                                                  
CONECT   20   19   21   22                                                  
CONECT   21   12   20   24                                                  
CONECT   22   20   23   25   28                                             
CONECT   23   22   24                                                       
CONECT   24   21   23   33                                                  
CONECT   25   22   26                                                       
CONECT   26   25   27   35                                                  
CONECT   27   26   28   34                                                  
CONECT   28   22   27                                                       
CONECT   29   14                                                            
CONECT   30   13                                                            
CONECT   31   12                                                            
CONECT   32   11                                                            
CONECT   33   24                                                            
CONECT   34   27                                                            
CONECT   35   26                                                            
CONECT   36    5                                                            
CONECT   37   19                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   84    0
END

Download
3D PDB for NP0048498 (Ganosporelactone A)
Download
SMILES for NP0048498 (Ganosporelactone A)
CC1CC2(CC(C)C(=O)O2)C2C1C1(C)C(O)C(=O)C3=C(C(O)CC4C(C)(C)C(=O)CCC34C)C1(C)C2=O
Download
INCHI for NP0048498 (Ganosporelactone A)
InChI=1S/C30H40O7/c1-13-11-30(12-14(2)25(36)37-30)21-18(13)28(6)24(35)22(33)20-19(29(28,7)23(21)34)15(31)10-16-26(3,4)17(32)8-9-27(16,20)5/h13-16,18,21,24,31,35H,8-12H2,1-7H3
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View in JSmol
Synonyms
ValueSource
Ganosporelactone aMeSH
Chemical FormulaC30H40O7
Average Mass512.6344 Da
Monoisotopic Mass512.27740 Da
IUPAC Name10',20'-dihydroxy-2',4,7',9',13',17',17'-heptamethylspiro[oxolane-2,5'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-1'(12')-ene-3',5,11',16'-tetrone
Traditional Name10',20'-dihydroxy-2',4,7',9',13',17',17'-heptamethylspiro[oxolane-2,5'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-1'(12')-ene-3',5,11',16'-tetrone
CAS Registry Number138008-04-5
SMILES
CC1CC2(CC(C)C(=O)O2)C2C1C1(C)C(O)C(=O)C3=C(C(O)CC4C(C)(C)C(=O)CCC34C)C1(C)C2=O
InChI Identifier
InChI=1S/C30H40O7/c1-13-11-30(12-14(2)25(36)37-30)21-18(13)28(6)24(35)22(33)20-19(29(28,7)23(21)34)15(31)10-16-26(3,4)17(32)8-9-27(16,20)5/h13-16,18,21,24,31,35H,8-12H2,1-7H3
InChI KeyBINIQAMAYCKIRZ-UHFFFAOYSA-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...
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 withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSteroids and steroid derivatives  
Sub ClassSteroid lactones  
Direct ParentWithanolides and derivatives  
Alternative Parents
Substituents
  • Triterpenoid
    • 

  • Withanolide-skeleton
    • 

  • 3-oxosteroid
    • 

  • 12-hydroxysteroid
    • 

  • Hydroxysteroid
    • 

  • 11-oxosteroid
    • 

  • 15-oxosteroid
    • 

  • Oxosteroid
    • 

  • 7-hydroxysteroid
    • 

  • Cyclohexenone
    • 

  • Gamma butyrolactone
    • 

  • Tetrahydrofuran
    • 

  • Cyclic ketone
    • 

  • Secondary alcohol
    • 

  • Ketone
    • 

  • Lactone
    • 

  • Carboxylic acid ester
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Alcohol
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • 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
logP2.97ALOGPS
logP3.31ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)12.89ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area117.97 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity134.96 m³·mol⁻¹ChemAxon
Polarizability55.15 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0036406  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015286  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound78384957  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References