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Showing NP-Card for 3-Keto-24-epi-7,8-didehydrocimigenol (NP0066515)

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Record Information
Version1.0
Created at2022-04-28 10:46:13 UTC
Updated at2022-04-28 10:46:13 UTC
NP-MRD IDNP0066515
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Keto-24-epi-7,8-didehydrocimigenol
Description(1R,2R,3R,7S,12R,14R,17R,18R,19R,21R,22R)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]Tetracos-4-en-9-one belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. 3-Keto-24-epi-7,8-didehydrocimigenol is found in Actaea heracleifolia and Cimicifuga heracleifolia KOMAROV . Based on a literature review very few articles have been published on (1R,2R,3R,7S,12R,14R,17R,18R,19R,21R,22R)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]Tetracos-4-en-9-one.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0066515 (3-Keto-24-epi-7,8-didehydrocimigenol)


  Mrv1652304282212462D          

 35 41  0  0  1  0            999 V2000
    7.0094    3.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2362    4.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0366    4.5997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6627    4.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8623    4.7923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6355    3.9991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2091    3.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8352    3.7989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2616    4.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4884    5.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2888    5.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4613    4.1917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2331    3.3937    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8081    2.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084    3.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3903    3.3464    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0649    4.1636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7650    4.6453    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7546    5.4703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4689    4.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541    4.5080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7030    3.6386    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0108    2.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8568    2.6588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1464    1.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3931    3.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0396    4.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7334    5.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4069    5.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861    4.2607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9345    2.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5978    5.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4087    3.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2353    5.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4905    5.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
  1  7  1  0  0  0  0
  6  8  1  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
  5 11  1  6  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 15  1  0  0  0  0
 16 13  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  6  0  0  0
 17 20  1  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
 23 24  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  6  0  0  0
 22 26  1  1  0  0  0
 17 26  1  6  0  0  0
 21 27  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 13 31  1  1  0  0  0
 12 32  1  6  0  0  0
  8 33  1  1  0  0  0
  6 33  1  1  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
M  END
Download

3D MOL for NP0066515 (3-Keto-24-epi-7,8-didehydrocimigenol)

Download
3D SDF for NP0066515 (3-Keto-24-epi-7,8-didehydrocimigenol)

  Mrv1652304282212462D          

 35 41  0  0  1  0            999 V2000
    7.0094    3.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2362    4.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0366    4.5997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6627    4.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8623    4.7923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6355    3.9991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2091    3.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8352    3.7989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2616    4.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4884    5.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2888    5.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4613    4.1917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2331    3.3937    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8081    2.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084    3.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3903    3.3464    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0649    4.1636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7650    4.6453    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7546    5.4703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4689    4.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541    4.5080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7030    3.6386    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0108    2.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8568    2.6588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1464    1.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3931    3.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0396    4.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7334    5.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4069    5.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861    4.2607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9345    2.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5978    5.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4087    3.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2353    5.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4905    5.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
  1  7  1  0  0  0  0
  6  8  1  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
  5 11  1  6  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 15  1  0  0  0  0
 16 13  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  6  0  0  0
 17 20  1  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
 23 24  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  6  0  0  0
 22 26  1  1  0  0  0
 17 26  1  6  0  0  0
 21 27  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 13 31  1  1  0  0  0
 12 32  1  6  0  0  0
  8 33  1  1  0  0  0
  6 33  1  1  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0066515

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1C[C@H]2O[C@]3(O[C@H]2C(C)(C)O)[C@H](O)[C@@]2(C)C4=CC[C@H]5[C@]6(C[C@@]46CC[C@]2(C)[C@@H]13)CCC(=O)C5(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O5/c1-16-14-17-22(25(4,5)33)35-30(34-17)21(16)26(6)12-13-29-15-28(29)11-10-20(31)24(2,3)18(28)8-9-19(29)27(26,7)23(30)32/h9,16-18,21-23,32-33H,8,10-15H2,1-7H3/t16-,17-,18-,21-,22-,23-,26-,27-,28-,29+,30-/m1/s1

> <INCHI_KEY>
ZFTRSHQMBROXDO-UVAIDWSRSA-N

> <FORMULA>
C30H44O5

> <MOLECULAR_WEIGHT>
484.677

> <EXACT_MASS>
484.318874517

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
62.053413018927216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3R,7S,12R,14R,17R,18R,19R,21R,22R)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0^{1,18}.0^{3,17}.0^{4,14}.0^{7,12}.0^{12,14}]tetracos-4-en-9-one

> <ALOGPS_LOGP>
4.58

> <JCHEM_LOGP>
4.281879612000001

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.252291256995544

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.780824714647306

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1327218703025626

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
133.0723

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3R,7S,12R,14R,17R,18R,19R,21R,22R)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0^{1,18}.0^{3,17}.0^{4,14}.0^{7,12}.0^{12,14}]tetracos-4-en-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0066515 (3-Keto-24-epi-7,8-didehydrocimigenol)
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PDB for NP0066515 (3-Keto-24-epi-7,8-didehydrocimigenol)
HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      13.084   6.732   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.508   8.212   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      15.002   8.586   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      12.437   9.319   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.943   8.946   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.520   7.465   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.590   6.358   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.026   7.091   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.955   8.198   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.378   9.679   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.872  10.053   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.461   7.824   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.035   6.335   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.108   5.237   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.602   5.611   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.462   6.247   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.855   7.772   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.161   8.671   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.142  10.211   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.742   9.006   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.221   8.415   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.312   6.792   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.887   5.272   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.466   4.963   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.007   3.521   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.600   7.208   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.074   9.248   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.369  10.082   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.759  10.543   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.907   7.953   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.478   4.899   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.716   9.343   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.096   5.984   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.506  10.428   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.116  10.825   0.000  0.00  0.00           C+0
CONECT    1    2    7                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   34   35                                             
CONECT    5    4    6   11                                                  
CONECT    6    5    7    8   33                                             
CONECT    7    6    1                                                       
CONECT    8    6    9   15   33                                             
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10    5                                                       
CONECT   12    9   13   18   32                                             
CONECT   13   12   14   16   31                                             
CONECT   14   13   15                                                       
CONECT   15   14    8                                                       
CONECT   16   13   17   24                                                  
CONECT   17   16   18   20   26                                             
CONECT   18   17   12   19                                                  
CONECT   19   18                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   16   25                                                  
CONECT   25   24                                                            
CONECT   26   22   17                                                       
CONECT   27   21   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27                                                            
CONECT   31   13                                                            
CONECT   32   12                                                            
CONECT   33    8    6                                                       
CONECT   34    4                                                            
CONECT   35    4                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   82    0
END

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3D PDB for NP0066515 (3-Keto-24-epi-7,8-didehydrocimigenol)
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SMILES for NP0066515 (3-Keto-24-epi-7,8-didehydrocimigenol)
C[C@@H]1C[C@H]2O[C@]3(O[C@H]2C(C)(C)O)[C@H](O)[C@@]2(C)C4=CC[C@H]5[C@]6(C[C@@]46CC[C@]2(C)[C@@H]13)CCC(=O)C5(C)C
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INCHI for NP0066515 (3-Keto-24-epi-7,8-didehydrocimigenol)
InChI=1S/C30H44O5/c1-16-14-17-22(25(4,5)33)35-30(34-17)21(16)26(6)12-13-29-15-28(29)11-10-20(31)24(2,3)18(28)8-9-19(29)27(26,7)23(30)32/h9,16-18,21-23,32-33H,8,10-15H2,1-7H3/t16-,17-,18-,21-,22-,23-,26-,27-,28-,29+,30-/m1/s1
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SynonymsNot Available
Chemical FormulaC30H44O5
Average Mass484.6770 Da
Monoisotopic Mass484.31887 Da
IUPAC Name(1R,2R,3R,7S,12R,14R,17R,18R,19R,21R,22R)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0^{1,18}.0^{3,17}.0^{4,14}.0^{7,12}.0^{12,14}]tetracos-4-en-9-one
Traditional Name(1R,2R,3R,7S,12R,14R,17R,18R,19R,21R,22R)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0^{1,18}.0^{3,17}.0^{4,14}.0^{7,12}.0^{12,14}]tetracos-4-en-9-one
CAS Registry NumberNot Available
SMILES
C[C@@H]1C[C@H]2O[C@]3(O[C@H]2C(C)(C)O)[C@H](O)[C@@]2(C)C4=CC[C@H]5[C@]6(C[C@@]46CC[C@]2(C)[C@@H]13)CCC(=O)C5(C)C
InChI Identifier
InChI=1S/C30H44O5/c1-16-14-17-22(25(4,5)33)35-30(34-17)21(16)26(6)12-13-29-15-28(29)11-10-20(31)24(2,3)18(28)8-9-19(29)27(26,7)23(30)32/h9,16-18,21-23,32-33H,8,10-15H2,1-7H3/t16-,17-,18-,21-,22-,23-,26-,27-,28-,29+,30-/m1/s1
InChI KeyZFTRSHQMBROXDO-UVAIDWSRSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Actaea heracleifoliaLOTUS Database
Cimicifuga heracleifolia KOMAROVPlant
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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  • Cycloartane-skeleton
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  • 9b,19-cyclo-lanostane-skeleton
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  • 3-oxo-5-beta-steroid
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  • Oxosteroid
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  • Hydroxysteroid
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  • 15-hydroxysteroid
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  • 3-oxosteroid
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  • Ketal
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  • Oxepane
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  • Oxane
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  • Tertiary alcohol
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  • Cyclic alcohol
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  • Meta-dioxolane
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  • Cyclic ketone
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  • Secondary alcohol
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  • Ketone
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  • Oxacycle
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  • Organoheterocyclic compound
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  • Acetal
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  • Organic oxygen compound
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  • Organic oxide
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  • Hydrocarbon derivative
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  • Organooxygen compound
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  • Carbonyl group
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  • Alcohol
    • 

  • 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
logP4.58ALOGPS
logP4.28ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)12.78ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area75.99 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity133.07 m³·mol⁻¹ChemAxon
Polarizability62.05 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound162860348  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available