Np mrd loader

Showing NP-Card for 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid (NP0334009)

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Record Information
Version2.0
Created at2024-09-09 21:39:31 UTC
Updated at2024-09-09 21:39:32 UTC
NP-MRD IDNP0334009
Secondary Accession NumbersNone
Natural Product Identification
Common Name19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid
DescriptionConstituent of Sanguisorba officinalis (burnet bloodwort). 19Alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid is found in tea and herbs and spices.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334009 (19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid)


  Mrv2104 05252300112D          

 39 43  0  0  1  0            999 V2000
   -2.2539   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7088    0.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7903    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5448    0.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1597   -2.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -1.5395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2211   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3461   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6336   -0.1105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4586   -0.1105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.0164   -0.1105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8711   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1711   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2412   -1.8216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664   -1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  0  0  0  0
  2 25  1  0  0  0  0
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  8 13  1  0  0  0  0
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  9 12  1  0  0  0  0
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 30 15  1  0  0  0  0
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 16 19  1  0  0  0  0
 17 36  1  1  0  0  0
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 19 31  2  0  0  0  0
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 26 20  1  0  0  0  0
 21 25  1  0  0  0  0
 21 32  2  0  0  0  0
 22 38  1  0  0  0  0
 29 22  1  0  0  0  0
 30 22  1  0  0  0  0
 23 39  1  0  0  0  0
 26 23  1  0  0  0  0
 28 23  1  0  0  0  0
 30 24  1  6  0  0  0
 24 33  2  0  0  0  0
 24 34  1  0  0  0  0
 27 28  1  0  0  0  0
 29 35  1  1  0  0  0
M  END
Download

3D MOL for NP0334009 (19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid)

Download
3D SDF for NP0334009 (19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid)

  Mrv2104 05252300112D          

 39 43  0  0  1  0            999 V2000
   -2.2539   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7088    0.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7903    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5448    0.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1597   -2.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -1.5395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2211   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3461   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6336   -0.1105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4586   -0.1105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0164   -1.5395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0164   -0.1105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8711   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1711   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2412   -1.8216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664   -1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
 26  4  1  6  0  0  0
 27  5  1  1  0  0  0
 28  6  1  6  0  0  0
 29  7  1  6  0  0  0
  8 13  1  0  0  0  0
 17  8  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 26 11  1  0  0  0  0
 28 12  1  0  0  0  0
 30 13  1  0  0  0  0
 14 15  1  0  0  0  0
 27 14  1  0  0  0  0
 30 15  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 36  1  1  0  0  0
 17 29  1  0  0  0  0
 18 22  1  0  0  0  0
 27 18  1  0  0  0  0
 19 23  1  0  0  0  0
 19 31  2  0  0  0  0
 20 37  1  0  0  0  0
 20 25  1  0  0  0  0
 26 20  1  0  0  0  0
 21 25  1  0  0  0  0
 21 32  2  0  0  0  0
 22 38  1  0  0  0  0
 29 22  1  0  0  0  0
 30 22  1  0  0  0  0
 23 39  1  0  0  0  0
 26 23  1  0  0  0  0
 28 23  1  0  0  0  0
 30 24  1  6  0  0  0
 24 33  2  0  0  0  0
 24 34  1  0  0  0  0
 27 28  1  0  0  0  0
 29 35  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0334009

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(C)CC[C@]2(CC[C@@]3(C)C(=CC(=O)C4([H])[C@]5(C)CCC(=O)C(C)(C)C5([H])CC[C@]34C)C2([H])[C@@]1(C)O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O5/c1-17-8-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)16-19(31)23-26(4)11-10-21(32)25(2,3)20(26)9-12-28(23,27)6/h16-17,20,22-23,35H,8-15H2,1-7H3,(H,33,34)/t17-,20?,22?,23?,26-,27+,28+,29+,30-/m1/s1

> <INCHI_KEY>
HXCBGVHGWXQGBN-RCVPPTGGSA-N

> <FORMULA>
C30H44O5

> <MOLECULAR_WEIGHT>
484.677

> <EXACT_MASS>
484.318874517

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
55.00161171625757

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4aR,6aR,6bS,12aR)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-2,3,4,4a,5,6,6a,6b,7,8,8a,11,12,12a,12b,14b-hexadecahydropicene-4a-carboxylic acid

> <JCHEM_LOGP>
5.344574223333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.484643216710511

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.488586158974111

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0365963509432836

> <JCHEM_POLAR_SURFACE_AREA>
91.67

> <JCHEM_REFRACTIVITY>
135.12479999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4aR,6aR,6bS,12aR)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-2,3,4,5,6,7,8,8a,11,12,12b,14b-dodecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334009 (19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid)
Download
PDB for NP0334009 (19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid)
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      -4.207  -4.207   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.790   0.320   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.075   1.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.263  -2.874   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.953   1.127   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.884   1.325   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.165  -4.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.207  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.033   1.127   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.343  -2.874   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.803  -2.874   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.493   1.127   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.437  -0.206   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.413   1.127   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.127   1.127   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.183  -2.874   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.437  -2.874   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.413  -1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.723  -2.874   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.803  -0.206   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.113  -1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.127  -1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.493  -1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667   1.127   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.343  -0.206   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.033  -1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.183  -0.206   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.723  -0.206   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.897  -2.874   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.897  -0.206   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.493  -4.207   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       9.653  -1.540   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.897   2.461   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -4.207   1.127   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -0.450  -3.400   0.000  0.00  0.00           O+0
HETATM   36  H   UNK     0      -4.977  -2.874   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       6.573   1.127   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.357  -2.874   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.953  -1.540   0.000  0.00  0.00           H+0
CONECT    1   17                                                            
CONECT    2   25                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7   29                                                            
CONECT    8   13   17                                                       
CONECT    9   12   20                                                       
CONECT   10   11   21                                                       
CONECT   11   10   26                                                       
CONECT   12    9   28                                                       
CONECT   13    8   30                                                       
CONECT   14   15   27                                                       
CONECT   15   14   30                                                       
CONECT   16   18   19                                                       
CONECT   17    1    8   36   29                                             
CONECT   18   16   22   27                                                  
CONECT   19   16   23   31                                                  
CONECT   20    9   37   25   26                                             
CONECT   21   10   25   32                                                  
CONECT   22   18   38   29   30                                             
CONECT   23   19   39   26   28                                             
CONECT   24   30   33   34                                                  
CONECT   25    2    3   20   21                                             
CONECT   26    4   11   20   23                                             
CONECT   27    5   14   18   28                                             
CONECT   28    6   12   23   27                                             
CONECT   29    7   17   22   35                                             
CONECT   30   13   15   22   24                                             
CONECT   31   19                                                            
CONECT   32   21                                                            
CONECT   33   24                                                            
CONECT   34   24                                                            
CONECT   35   29                                                            
CONECT   36   17                                                            
CONECT   37   20                                                            
CONECT   38   22                                                            
CONECT   39   23                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

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3D PDB for NP0334009 (19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid)
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SMILES for NP0334009 (19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid)
[H][C@@]1(C)CC[C@]2(CC[C@@]3(C)C(=CC(=O)C4([H])[C@]5(C)CCC(=O)C(C)(C)C5([H])CC[C@]34C)C2([H])[C@@]1(C)O)C(O)=O
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INCHI for NP0334009 (19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid)
InChI=1S/C30H44O5/c1-17-8-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)16-19(31)23-26(4)11-10-21(32)25(2,3)20(26)9-12-28(23,27)6/h16-17,20,22-23,35H,8-15H2,1-7H3,(H,33,34)/t17-,20?,22?,23?,26-,27+,28+,29+,30-/m1/s1
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Synonyms
ValueSource
19a-19-Hydroxy-3,11-dioxo-12-ursen-28-OateGenerator
19a-19-Hydroxy-3,11-dioxo-12-ursen-28-Oic acidGenerator
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-OateGenerator
19Α-19-hydroxy-3,11-dioxo-12-ursen-28-OateGenerator
19Α-19-hydroxy-3,11-dioxo-12-ursen-28-Oic acidGenerator
Chemical FormulaC30H44O5
Average Mass484.6770 Da
Monoisotopic Mass484.31887 Da
IUPAC Name(1S,2R,4aR,6aR,6bS,12aR)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-2,3,4,4a,5,6,6a,6b,7,8,8a,11,12,12a,12b,14b-hexadecahydropicene-4a-carboxylic acid
Traditional Name(1S,2R,4aR,6aR,6bS,12aR)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-2,3,4,5,6,7,8,8a,11,12,12b,14b-dodecahydropicene-4a-carboxylic acid
CAS Registry NumberNot Available
SMILES
[H][C@@]1(C)CC[C@]2(CC[C@@]3(C)C(=CC(=O)C4([H])[C@]5(C)CCC(=O)C(C)(C)C5([H])CC[C@]34C)C2([H])[C@@]1(C)O)C(O)=O
InChI Identifier
InChI=1S/C30H44O5/c1-17-8-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)16-19(31)23-26(4)11-10-21(32)25(2,3)20(26)9-12-28(23,27)6/h16-17,20,22-23,35H,8-15H2,1-7H3,(H,33,34)/t17-,20?,22?,23?,26-,27+,28+,29+,30-/m1/s1
InChI KeyHXCBGVHGWXQGBN-RCVPPTGGSA-N
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 triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTriterpenoids  
Direct ParentTriterpenoids  
Alternative Parents
Substituents
  • Triterpenoid
    • 

  • Cyclohexenone
    • 

  • Short-chain hydroxy acid
    • 

  • Hydroxy fatty acid
    • 

  • Branched fatty acid
    • 

  • Fatty acyl
    • 

  • Alpha,beta-unsaturated ketone
    • 

  • Tertiary alcohol
    • 

  • Enone
    • 

  • Cyclic alcohol
    • 

  • Acryloyl-group
    • 

  • Cyclic ketone
    • 

  • Ketone
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic 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
logP5.34ChemAxon
pKa (Strongest Acidic)4.49ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area91.67 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity135.12 m³·mol⁻¹ChemAxon
Polarizability55 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References