Np mrd loader

Showing NP-Card for trans-Δ2, cis-Δ4-decadienoyl-CoA (NP0340001)

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Record Information
Version2.0
Created at2024-09-12 00:49:09 UTC
Updated at2024-09-12 00:49:09 UTC
NP-MRD IDNP0340001
Secondary Accession NumbersNone
Natural Product Identification
Common Nametrans-Δ2, cis-Δ4-decadienoyl-CoA
Description(Z,2R)-4-({[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-{2-[(Z)-{2-[(2E,4Z)-deca-2,4-dienoylsulfanyl]ethyl}carboximidato]ethyl}-2-hydroxy-3,3-dimethylbutanimidate belongs to the class of organic compounds known as medium-chain 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a medium-chain 2-enoyl chain of 5 to 12 carbon atoms. Based on a literature review very few articles have been published on (Z,2R)-4-({[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-{2-[(Z)-{2-[(2E,4Z)-deca-2,4-dienoylsulfanyl]ethyl}carboximidato]ethyl}-2-hydroxy-3,3-dimethylbutanimidate.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0340001 (trans-Δ2, cis-Δ4-decadienoyl-CoA)


  Mrv2104 05252301582D          

 68 70  0  0  1  0            999 V2000
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   10.1952    0.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.2142   -4.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4998   -3.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.7853   -2.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7853   -1.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  4  39  -1  43  -1  44  -1  45  -1
M  END
Download

3D MOL for NP0340001 (trans-Δ2, cis-Δ4-decadienoyl-CoA)

Download
3D SDF for NP0340001 (trans-Δ2, cis-Δ4-decadienoyl-CoA)

  Mrv2104 05252301582D          

 68 70  0  0  1  0            999 V2000
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   10.1952    0.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3702   -0.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2142   -4.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 45 56  1  0  0  0  0
 46 56  2  0  0  0  0
 47 57  1  0  0  0  0
 48 57  2  0  0  0  0
 49 58  1  0  0  0  0
 50 58  2  0  0  0  0
 51 57  1  0  0  0  0
 52 58  1  0  0  0  0
 54 56  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  1  0  0  0  0
M  CHG  4  39  -1  43  -1  44  -1  45  -1
M  END
> <DATABASE_ID>
NP0340001

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(CCCCC)=C(\[H])/C(/[H])=C(/[H])C(=O)SCC\N=C(/[O-])CC\N=C(/[O-])[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H50N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h8-11,18-20,24-26,30,41-42H,4-7,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-4/b9-8+,11-10-/t20-,24-,25-,26+,30-/m1/s1

> <INCHI_KEY>
FASAKYLWSRDQOH-STEVQDCBSA-J

> <FORMULA>
C31H46N7O17P3S

> <MOLECULAR_WEIGHT>
913.72

> <EXACT_MASS>
913.190569537

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
84.95917835266069

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(Z,2R)-4-({[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-{2-[(Z)-{2-[(2Z,4E)-deca-2,4-dienoylsulfanyl]ethyl}carboximidato]ethyl}-2-hydroxy-3,3-dimethylbutanimidate

> <JCHEM_LOGP>
-0.7482485155713227

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
0.9129236277643724

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8196851577067489

> <JCHEM_PKA_STRONGEST_BASIC>
4.855204807543389

> <JCHEM_POLAR_SURFACE_AREA>
381.9300000000001

> <JCHEM_REFRACTIVITY>
231.15240000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(Z,2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-{2-[(Z)-{2-[(2Z,4E)-deca-2,4-dienoylsulfanyl]ethyl}carboximidato]ethyl}-2-hydroxy-3,3-dimethylbutanimidate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0340001 (trans-Δ2, cis-Δ4-decadienoyl-CoA)
Download
PDB for NP0340001 (trans-Δ2, cis-Δ4-decadienoyl-CoA)
HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0      39.600  -9.095   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.031   1.479   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.491  -1.189   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      39.600  -7.555   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      38.266  -6.785   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      38.266  -5.245   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      36.933  -4.475   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      36.933  -2.935   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      35.599  -2.165   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      35.599  -0.625   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      34.265   0.145   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.929  -0.625   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.596   0.145   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.930   0.145   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      30.264  -0.625   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.925   0.915   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.927   0.915   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.507  -3.793   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.853   1.122   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.592   0.145   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      26.263   0.145   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      32.931  -0.625   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.185  -0.730   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.924  -1.707   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.431  -1.387   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      19.595  -0.625   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.061  -1.635   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.592  -1.357   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.928   0.145   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.154  -0.373   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.261   0.145   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      -1.467  -1.009   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0      27.597  -0.625   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0      22.262  -0.625   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0       0.100  -3.167   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0       2.753  -2.888   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0       1.346   0.801   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0       3.623  -0.212   0.000  0.00  0.00           N+0
HETATM   39  O   UNK     0      26.263   1.685   0.000  0.00  0.00           O-1
HETATM   40  O   UNK     0      32.931  -2.165   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       5.298  -3.114   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      19.595  -2.165   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      20.928   1.685   0.000  0.00  0.00           O-1
HETATM   44  O   UNK     0       6.749  -3.603   0.000  0.00  0.00           O-1
HETATM   45  O   UNK     0       9.761  -4.244   0.000  0.00  0.00           O-1
HETATM   46  O   UNK     0       7.935  -5.430   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      10.823   2.249   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      12.363  -0.419   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      15.030   2.249   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      13.490  -0.419   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      10.259   0.145   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      15.594   0.145   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       6.185   0.771   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       8.575  -2.417   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      12.926   1.685   0.000  0.00  0.00           O+0
HETATM   56  P   UNK     0       8.255  -3.923   0.000  0.00  0.00           P+0
HETATM   57  P   UNK     0      11.593   0.915   0.000  0.00  0.00           P+0
HETATM   58  P   UNK     0      14.260   0.915   0.000  0.00  0.00           P+0
HETATM   59  S   UNK     0      31.598   0.145   0.000  0.00  0.00           S+0
HETATM   60  H   UNK     0      38.266  -2.165   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0      34.265  -2.935   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0      36.933   0.145   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0      34.265   1.685   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0       7.511   1.683   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.386  -1.787   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0       8.868  -0.835   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0      19.595   0.915   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.602   1.065   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2   31                                                            
CONECT    3   31                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   60    9                                                  
CONECT    9    8   61   10                                                  
CONECT   10    9   62   11                                                  
CONECT   11   10   63   22                                                  
CONECT   12   13   21                                                       
CONECT   13   12   34                                                       
CONECT   14   15   33                                                       
CONECT   15   14   59                                                       
CONECT   16   20   51                                                       
CONECT   17   31   52                                                       
CONECT   18   35   36                                                       
CONECT   19   37   38                                                       
CONECT   20   16   64   25   53                                             
CONECT   21   12   33   39                                                  
CONECT   22   11   40   59                                                  
CONECT   23   27   28   37                                                  
CONECT   24   65   25   30   41                                             
CONECT   25   20   24   66   54                                             
CONECT   26   67   29   31   42                                             
CONECT   27   23   32   35                                                  
CONECT   28   23   36   38                                                  
CONECT   29   26   34   43                                                  
CONECT   30   24   68   38   53                                             
CONECT   31    2    3   17   26                                             
CONECT   32   27                                                            
CONECT   33   14   21                                                       
CONECT   34   13   29                                                       
CONECT   35   18   27                                                       
CONECT   36   18   28                                                       
CONECT   37   19   23                                                       
CONECT   38   19   28   30                                                  
CONECT   39   21                                                            
CONECT   40   22                                                            
CONECT   41   24                                                            
CONECT   42   26                                                            
CONECT   43   29                                                            
CONECT   44   56                                                            
CONECT   45   56                                                            
CONECT   46   56                                                            
CONECT   47   57                                                            
CONECT   48   57                                                            
CONECT   49   58                                                            
CONECT   50   58                                                            
CONECT   51   16   57                                                       
CONECT   52   17   58                                                       
CONECT   53   20   30                                                       
CONECT   54   25   56                                                       
CONECT   55   57   58                                                       
CONECT   56   44   45   46   54                                             
CONECT   57   47   48   51   55                                             
CONECT   58   49   50   52   55                                             
CONECT   59   15   22                                                       
CONECT   60    8                                                            
CONECT   61    9                                                            
CONECT   62   10                                                            
CONECT   63   11                                                            
CONECT   64   20                                                            
CONECT   65   24                                                            
CONECT   66   25                                                            
CONECT   67   26                                                            
CONECT   68   30                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  140    0
END

Download
3D PDB for NP0340001 (trans-Δ2, cis-Δ4-decadienoyl-CoA)
Download
SMILES for NP0340001 (trans-Δ2, cis-Δ4-decadienoyl-CoA)
[H]\C(CCCCC)=C(\[H])/C(/[H])=C(/[H])C(=O)SCC\N=C(/[O-])CC\N=C(/[O-])[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O
Download
INCHI for NP0340001 (trans-Δ2, cis-Δ4-decadienoyl-CoA)
InChI=1S/C31H50N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h8-11,18-20,24-26,30,41-42H,4-7,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-4/b9-8+,11-10-/t20-,24-,25-,26+,30-/m1/s1
Download
View in JSmol
Synonyms
ValueSource
(Z,2R)-4-({[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-{2-[(Z)-{2-[(2E,4Z)-deca-2,4-dienoylsulfanyl]ethyl}carboximidato]ethyl}-2-hydroxy-3,3-dimethylbutanimidic acidGenerator
(Z,2R)-4-({[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-{2-[(Z)-{2-[(2E,4Z)-deca-2,4-dienoylsulphanyl]ethyl}carboximidato]ethyl}-2-hydroxy-3,3-dimethylbutanimidateGenerator
(Z,2R)-4-({[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-{2-[(Z)-{2-[(2E,4Z)-deca-2,4-dienoylsulphanyl]ethyl}carboximidato]ethyl}-2-hydroxy-3,3-dimethylbutanimidic acidGenerator
Chemical FormulaC31H46N7O17P3S
Average Mass913.7200 Da
Monoisotopic Mass913.19057 Da
IUPAC Name(Z,2R)-4-({[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-{2-[(Z)-{2-[(2Z,4E)-deca-2,4-dienoylsulfanyl]ethyl}carboximidato]ethyl}-2-hydroxy-3,3-dimethylbutanimidate
Traditional Name(Z,2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-{2-[(Z)-{2-[(2Z,4E)-deca-2,4-dienoylsulfanyl]ethyl}carboximidato]ethyl}-2-hydroxy-3,3-dimethylbutanimidate
CAS Registry NumberNot Available
SMILES
[H]\C(CCCCC)=C(\[H])/C(/[H])=C(/[H])C(=O)SCC\N=C(/[O-])CC\N=C(/[O-])[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O
InChI Identifier
InChI=1S/C31H50N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h8-11,18-20,24-26,30,41-42H,4-7,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-4/b9-8+,11-10-/t20-,24-,25-,26+,30-/m1/s1
InChI KeyFASAKYLWSRDQOH-STEVQDCBSA-J
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a medium-chain 2-enoyl chain of 5 to 12 carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acyl thioesters  
Direct ParentMedium-chain 2-enoyl CoAs  
Alternative Parents
Substituents
  • Coenzyme a or derivatives
    • 

  • Purine ribonucleoside 3',5'-bisphosphate
    • 

  • Purine ribonucleoside bisphosphate
    • 

  • Purine ribonucleoside diphosphate
    • 

  • Ribonucleoside 3'-phosphate
    • 

  • Pentose phosphate
    • 

  • Pentose-5-phosphate
    • 

  • Glycosyl compound
    • 

  • N-glycosyl compound
    • 

  • 6-aminopurine
    • 

  • Monosaccharide phosphate
    • 

  • Organic pyrophosphate
    • 

  • Imidazopyrimidine
    • 

  • Purine
    • 

  • Aminopyrimidine
    • 

  • Monoalkyl phosphate
    • 

  • Alkyl phosphate
    • 

  • Pyrimidine
    • 

  • Imidolactam
    • 

  • Phosphoric acid ester
    • 

  • Monosaccharide
    • 

  • N-substituted imidazole
    • 

  • Organic phosphoric acid derivative
    • 

  • Tetrahydrofuran
    • 

  • Azole
    • 

  • Imidazole
    • 

  • Heteroaromatic compound
    • 

  • Thiocarboxylic acid ester
    • 

  • Secondary alcohol
    • 

  • Amino acid or derivatives
    • 

  • Carbothioic s-ester
    • 

  • Thiocarboxylic acid or derivatives
    • 

  • Sulfenyl compound
    • 

  • Carboximidic acid
    • 

  • Carboximidic acid derivative
    • 

  • Carboxylic acid derivative
    • 

  • Organoheterocyclic compound
    • 

  • Azacycle
    • 

  • Oxacycle
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Alcohol
    • 

  • Amine
    • 

  • Primary amine
    • 

  • Hydrocarbon derivative
    • 

  • Organosulfur compound
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Organonitrogen compound
    • 

  • Organic anion
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic 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
logP-0.75ChemAxon
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.86ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area381.93 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity231.15 m³·mol⁻¹ChemAxon
Polarizability84.96 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available