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Showing NP-Card for 7,8-Didehydrocimigenol (NP0066511)

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Record Information
Version2.0
Created at2022-04-28 10:46:02 UTC
Updated at2022-04-28 10:46:02 UTC
NP-MRD IDNP0066511
Secondary Accession NumbersNone
Natural Product Identification
Common Name7,8-Didehydrocimigenol
Description(1R,2R,3R,7R,9S,12R,14R,17R,18R,19R,21R,22S)-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-ene-2,9-diol belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. 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,7R,9S,12R,14R,17R,18R,19R,21R,22S)-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-ene-2,9-diol.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0066511 (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  1  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  1  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  1  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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861    4.2607    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
    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
    8.0366    4.5997    0.0000 O   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
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  1  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
 15 12  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  6  0  0  0
 16 19  1  0  0  0  0
 19 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
 15 23  1  0  0  0  0
 23 24  1  6  0  0  0
 21 25  1  1  0  0  0
 16 25  1  6  0  0  0
 20 26  1  1  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 12 30  1  1  0  0  0
 11 31  1  6  0  0  0
  7 32  1  1  0  0  0
  5 32  1  1  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  2 35  1  1  0  0  0
M  END
Download

3D MOL for NP0066511 (7,8-Didehydrocimigenol)

Download
3D SDF for NP0066511 (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  1  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  1  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  1  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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861    4.2607    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
    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
    8.0366    4.5997    0.0000 O   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
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  1  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
 15 12  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  6  0  0  0
 16 19  1  0  0  0  0
 19 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
 15 23  1  0  0  0  0
 23 24  1  6  0  0  0
 21 25  1  1  0  0  0
 16 25  1  6  0  0  0
 20 26  1  1  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 12 30  1  1  0  0  0
 11 31  1  6  0  0  0
  7 32  1  1  0  0  0
  5 32  1  1  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  2 35  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0066511

> <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)CC[C@H](O)C5(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O5/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/h9,16-18,20-23,31-33H,8,10-15H2,1-7H3/t16-,17-,18+,20+,21-,22+,23-,26-,27-,28-,29+,30-/m1/s1

> <INCHI_KEY>
VFWGQUZLHBLDFF-JHYKOZFASA-N

> <FORMULA>
C30H46O5

> <MOLECULAR_WEIGHT>
486.693

> <EXACT_MASS>
486.334524581

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
60.62708973542596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3R,7R,9S,12R,14R,17R,18R,19R,21R,22S)-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-ene-2,9-diol

> <ALOGPS_LOGP>
4.35

> <JCHEM_LOGP>
3.718351906333334

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.252292381406587

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.780824758465421

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8065940140954991

> <JCHEM_POLAR_SURFACE_AREA>
79.15

> <JCHEM_REFRACTIVITY>
133.8946

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3R,7R,9S,12R,14R,17R,18R,19R,21R,22S)-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-ene-2,9-diol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0066511 (7,8-Didehydrocimigenol)
Download
PDB for NP0066511 (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  C   UNK     0      12.437   9.319   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.943   8.946   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.520   7.465   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.590   6.358   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.026   7.091   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.955   8.198   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.378   9.679   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.872  10.053   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.461   7.824   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.035   6.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.108   5.237   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.602   5.611   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.462   6.247   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.855   7.772   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.161   8.671   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.142  10.211   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.742   9.006   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.221   8.415   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.312   6.792   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.887   5.272   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.466   4.963   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.007   3.521   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.600   7.208   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.074   9.248   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.369  10.082   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.907   7.953   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  C   UNK     0       5.478   4.899   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.716   9.343   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.096   5.984   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.506  10.428   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.116  10.825   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      15.002   8.586   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   35                                                  
CONECT    3    2    4   33   34                                             
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   32                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   14   32                                             
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12   17   31                                             
CONECT   12   11   13   15   30                                             
CONECT   13   12   14                                                       
CONECT   14   13    7                                                       
CONECT   15   12   16   23                                                  
CONECT   16   15   17   19   25                                             
CONECT   17   16   11   18                                                  
CONECT   18   17                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   15   24                                                  
CONECT   24   23                                                            
CONECT   25   21   16                                                       
CONECT   26   20   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26                                                            
CONECT   30   12                                                            
CONECT   31   11                                                            
CONECT   32    7    5                                                       
CONECT   33    3                                                            
CONECT   34    3                                                            
CONECT   35    2                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   82    0
END

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3D PDB for NP0066511 (7,8-Didehydrocimigenol)
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SMILES for NP0066511 (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)CC[C@H](O)C5(C)C
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INCHI for NP0066511 (7,8-Didehydrocimigenol)
InChI=1S/C30H46O5/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/h9,16-18,20-23,31-33H,8,10-15H2,1-7H3/t16-,17-,18+,20+,21-,22+,23-,26-,27-,28-,29+,30-/m1/s1
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SynonymsNot Available
Chemical FormulaC30H46O5
Average Mass486.6930 Da
Monoisotopic Mass486.33452 Da
IUPAC Name(1R,2R,3R,7R,9S,12R,14R,17R,18R,19R,21R,22S)-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-ene-2,9-diol
Traditional Name(1R,2R,3R,7R,9S,12R,14R,17R,18R,19R,21R,22S)-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-ene-2,9-diol
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)CC[C@H](O)C5(C)C
InChI Identifier
InChI=1S/C30H46O5/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/h9,16-18,20-23,31-33H,8,10-15H2,1-7H3/t16-,17-,18+,20+,21-,22+,23-,26-,27-,28-,29+,30-/m1/s1
InChI KeyVFWGQUZLHBLDFF-JHYKOZFASA-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-beta-hydroxysteroid
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  • Hydroxysteroid
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  • 15-hydroxysteroid
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  • 3-hydroxysteroid
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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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  • Secondary alcohol
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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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  • Hydrocarbon derivative
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  • Organooxygen compound
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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
logP4.35ALOGPS
logP3.72ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)12.78ChemAxon
pKa (Strongest Basic)-0.81ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area79.15 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity133.89 m³·mol⁻¹ChemAxon
Polarizability60.63 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 Compound162995574  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available