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Showing NP-Card for 6-Deoxocastasterone (NP0047806)

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Record Information
Version2.0
Created at2022-03-17 20:46:17 UTC
Updated at2022-03-17 20:46:17 UTC
NP-MRD IDNP0047806
Secondary Accession NumbersNone
Natural Product Identification
Common Name6-Deoxocastasterone
Description6-Deoxocastasterone belongs to the class of organic compounds known as tetrahydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears four hydroxyl groups. Thus, 6-deoxocastasterone is considered to be a sterol lipid molecule. 6-Deoxocastasterone is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, 6-Deoxocastasterone has been detected, but not quantified in, several different foods, such as sunburst squash (pattypan squash), agaves, cardamoms, oil-seed camellia, and borages. This could make 6-deoxocastasterone a potential biomarker for the consumption of these foods. 6-Deoxocastasterone is found in Arabidopsis thaliana, Catharanthus roseus, Ornithopus sativus, Robinia pseudoacacia and Secale cereale. A 3alpha-hydroxy steroid that is castasterone which is lacking the oxo substituent at position 6.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047806 (6-Deoxocastasterone)


  Mrv0541 02241220122D          

 37 40  0  0  0  0            999 V2000
   -1.3218   -0.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0363   -1.2347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0363   -2.0597    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3218   -2.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6074   -2.0597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6074   -1.2347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1071   -0.8222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1071   -2.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8216   -2.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8216   -1.2347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8216    0.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1071    0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3206    0.2577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5360    0.0028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5360   -0.8222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3207   -1.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8056   -0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7508   -2.4722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7508   -0.8222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6074   -0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6074   -2.8847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1071   -1.6472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8216   -0.4097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5360    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5360   -1.6472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3206    1.0827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0351    1.4952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7496    1.0827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4641    1.4952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1785    1.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8930    1.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1785    0.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6062    1.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1175    0.4712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0351    2.3202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7496    0.2577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    2.3202    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 12  7  1  0  0  0  0
  7 10  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
  3 18  1  6  0  0  0
  2 19  1  6  0  0  0
  6 20  1  1  0  0  0
  5 21  1  6  0  0  0
  7 22  1  6  0  0  0
 10 23  1  1  0  0  0
 14 24  1  1  0  0  0
 15 25  1  6  0  0  0
 13 26  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
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 26 33  1  6  0  0  0
 13 34  1  6  0  0  0
 27 35  1  1  0  0  0
 28 36  1  1  0  0  0
 29 37  1  1  0  0  0
M  END
Download

3D MOL for NP0047806 (6-Deoxocastasterone)

Download
3D SDF for NP0047806 (6-Deoxocastasterone)

  Mrv0541 02241220122D          

 37 40  0  0  0  0            999 V2000
   -1.3218   -0.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0363   -1.2347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0363   -2.0597    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3218   -2.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6074   -2.0597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6074   -1.2347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1071   -0.8222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1071   -2.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8216   -2.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8216   -1.2347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8216    0.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1071    0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3206    0.2577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5360    0.0028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5360   -0.8222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3207   -1.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8056   -0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7508   -2.4722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7508   -0.8222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6074   -0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6074   -2.8847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1071   -1.6472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8216   -0.4097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5360    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5360   -1.6472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3206    1.0827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0351    1.4952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7496    1.0827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4641    1.4952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1785    1.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8930    1.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1785    0.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6062    1.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1175    0.4712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0351    2.3202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7496    0.2577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    2.3202    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 12  7  1  0  0  0  0
  7 10  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
  3 18  1  6  0  0  0
  2 19  1  6  0  0  0
  6 20  1  1  0  0  0
  5 21  1  6  0  0  0
  7 22  1  6  0  0  0
 10 23  1  1  0  0  0
 14 24  1  1  0  0  0
 15 25  1  6  0  0  0
 13 26  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
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 26 33  1  6  0  0  0
 13 34  1  6  0  0  0
 27 35  1  1  0  0  0
 28 36  1  1  0  0  0
 29 37  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0047806

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@H](O)[C@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C28H50O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15-26,29-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23-,24+,25+,26+,27+,28-/m0/s1

> <INCHI_KEY>
VXBLCLVRWCLEOX-BFYSZXNBSA-N

> <FORMULA>
C28H50O4

> <MOLECULAR_WEIGHT>
450.6942

> <EXACT_MASS>
450.370910088

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
54.880082475342306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4R,5S,7S,10R,11S,14R,15S)-14-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-4,5-diol

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
4.424869327333334

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.056499775141976

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.457880230015501

> <JCHEM_PKA_STRONGEST_BASIC>
-3.148853305169803

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
128.5536

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-deoxocastasterone

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0047806 (6-Deoxocastasterone)
Download
PDB for NP0047806 (6-Deoxocastasterone)
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      -2.467  -1.535   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.801  -2.305   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.801  -3.845   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.467  -4.615   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.134  -3.845   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.134  -2.305   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.200  -1.535   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.200  -4.615   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.534  -3.845   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.534  -2.305   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.534   0.775   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.200   0.005   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.332   0.481   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.867   0.005   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.867  -1.535   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.332  -2.011   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.237  -0.765   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.135  -4.615   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -5.135  -1.535   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.134  -0.765   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0      -1.134  -5.385   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0       0.200  -3.075   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0       1.534  -0.765   0.000  0.00  0.00           H+0
HETATM   24  C   UNK     0       2.867   1.545   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0       2.867  -3.075   0.000  0.00  0.00           H+0
HETATM   26  C   UNK     0       4.332   2.021   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.666   2.791   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.999   2.021   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.333   2.791   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.667   2.021   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.000   2.791   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.667   0.481   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.998   2.791   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0       5.819   0.880   0.000  0.00  0.00           H+0
HETATM   35  O   UNK     0       5.666   4.331   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       6.999   0.481   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.333   4.331   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   19                                                  
CONECT    3    2    4   18                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8   21                                             
CONECT    6    1    7    5   20                                             
CONECT    7    6   12   10   22                                             
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    7   15   23                                             
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   14   17   26   34                                             
CONECT   14   11   13   15   24                                             
CONECT   15   10   16   14   25                                             
CONECT   16   15   17                                                       
CONECT   17   16   13                                                       
CONECT   18    3                                                            
CONECT   19    2                                                            
CONECT   20    6                                                            
CONECT   21    5                                                            
CONECT   22    7                                                            
CONECT   23   10                                                            
CONECT   24   14                                                            
CONECT   25   15                                                            
CONECT   26   13   27   33                                                  
CONECT   27   26   28   35                                                  
CONECT   28   27   29   36                                                  
CONECT   29   28   30   37                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   26                                                            
CONECT   34   13                                                            
CONECT   35   27                                                            
CONECT   36   28                                                            
CONECT   37   29                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

Download
3D PDB for NP0047806 (6-Deoxocastasterone)
Download
SMILES for NP0047806 (6-Deoxocastasterone)
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@H](O)[C@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C
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INCHI for NP0047806 (6-Deoxocastasterone)
InChI=1S/C28H50O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15-26,29-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23-,24+,25+,26+,27+,28-/m0/s1
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Synonyms
ValueSource
(22R,23R)-5alpha-Campestane-2alpha,3alpha,22,23-tetraolHMDB
(2alpha,3alpha,5alpha,22R,23R,24S)-Ergostane-2,3,22,23-tetrolHMDB
(2α,3α,5α,22R,23R,24S)-Ergostane-2,3,22,23-tetrolHMDB
6-DeoxocastasteroneHMDB
Chemical FormulaC28H50O4
Average Mass450.6942 Da
Monoisotopic Mass450.37091 Da
IUPAC Name(1S,2S,4R,5S,7S,10R,11S,14R,15S)-14-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-4,5-diol
Traditional Name6-deoxocastasterone
CAS Registry Number87833-54-3
SMILES
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@H](O)[C@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C
InChI Identifier
InChI=1S/C28H50O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15-26,29-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23-,24+,25+,26+,27+,28-/m0/s1
InChI KeyVXBLCLVRWCLEOX-BFYSZXNBSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Arabidopsis thalianaPlant
Castanea crenataFooDB
Catharanthus roseusLOTUS Database
Lablab purpureusFooDB
Ornithopus sativusLOTUS Database
Phaseolus vulgarisFooDB
Robinia pseudoacaciaLOTUS Database
Secale cerealeLOTUS Database
Zea mays L.FooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetrahydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears four hydroxyl groups.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSteroids and steroid derivatives  
Sub ClassBile acids, alcohols and derivatives  
Direct ParentTetrahydroxy bile acids, alcohols and derivatives  
Alternative Parents
Substituents
  • Ergosterol-skeleton
    • 

  • Ergostane-skeleton
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  • Tetrahydroxy bile acid, alcohol, or derivatives
    • 

  • 23-hydroxysteroid
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  • 22-hydroxysteroid
    • 

  • 3-hydroxysteroid
    • 

  • 2-hydroxysteroid
    • 

  • 3-alpha-hydroxysteroid
    • 

  • Hydroxysteroid
    • 

  • Cyclic alcohol
    • 

  • Secondary alcohol
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic 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
logP3.7ALOGPS
logP4.42ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)13.46ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area80.92 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity128.55 m³·mol⁻¹ChemAxon
Polarizability54.88 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0033984  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012216  
KNApSAcK IDC00000199  
Chemspider ID21864867  
KEGG Compound IDC15802  
BioCyc IDCPD-723  
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13870433  
PDB IDNot Available
ChEBI ID20712  
Good Scents IDNot Available
References
General References