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Showing NP-Card for Gibberellin A4 glucosyl ester (NP0337824)

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Record Information
Version2.0
Created at2024-09-11 12:37:42 UTC
Updated at2024-09-11 12:37:43 UTC
NP-MRD IDNP0337824
Secondary Accession NumbersNone
Natural Product Identification
Common NameGibberellin A4 glucosyl ester
DescriptionGibberellin A4 glucosyl ester belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Gibberellin A4 glucosyl ester is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337824 (Gibberellin A4 glucosyl ester)


  Mrv1652307302019002D          

 37 42  0  0  1  0            999 V2000
    0.1402   -0.5591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0861    0.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767    1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1399    1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1453    0.7794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8608    1.4823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4440    0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6203    0.1046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3958   -1.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032   -1.5143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6433    1.3426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8031   -0.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3659   -1.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984    0.0230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6433   -1.1253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1144   -0.0036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3594    0.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0739    0.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0739   -0.3058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3594   -0.7181    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6449   -0.3058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6449    0.5193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7884   -0.7183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9958    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876    0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5591   -4.0197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2737   -4.4323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1551   -4.4323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1551   -5.2574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697   -4.0197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1551   -2.7821    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1553   -1.9571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2737   -2.7822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697   -3.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5592   -3.1946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5843   -4.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5843   -5.2574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7  8  1  0  0  0  0
  8  2  1  6  0  0  0
  6  2  1  6  0  0  0
  1  8  1  0  0  0  0
  1  9  1  1  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
  5 16  1  1  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 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 11  1  6  0  0  0
 22  5  1  0  0  0  0
 21 15  1  1  0  0  0
 21  1  1  0  0  0  0
 20 13  1  0  0  0  0
 20 12  1  6  0  0  0
 19 23  1  1  0  0  0
  6 24  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  2  0  0  0  0
 30 28  1  0  0  0  0
 30 34  1  0  0  0  0
 28 26  1  0  0  0  0
 34 31  1  0  0  0  0
 26 35  1  0  0  0  0
 31 35  1  0  0  0  0
 26 27  1  1  0  0  0
 28 29  1  6  0  0  0
 30 36  1  1  0  0  0
 31 32  1  1  0  0  0
 35 33  1  6  0  0  0
 36 37  1  0  0  0  0
  9 32  1  0  0  0  0
M  END
Download

3D MOL for NP0337824 (Gibberellin A4 glucosyl ester)

Download
3D SDF for NP0337824 (Gibberellin A4 glucosyl ester)

  Mrv1652307302019002D          

 37 42  0  0  1  0            999 V2000
    0.1402   -0.5591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0861    0.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767    1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1399    1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1453    0.7794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8608    1.4823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4440    0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6203    0.1046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3958   -1.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032   -1.5143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6433    1.3426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8031   -0.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3659   -1.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984    0.0230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6433   -1.1253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1144   -0.0036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3594    0.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0739    0.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0739   -0.3058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3594   -0.7181    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6449   -0.3058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6449    0.5193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7884   -0.7183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9958    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876    0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5591   -4.0197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2737   -4.4323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1551   -4.4323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1551   -5.2574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697   -4.0197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1551   -2.7821    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1553   -1.9571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2737   -2.7822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697   -3.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5592   -3.1946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5843   -4.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5843   -5.2574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7  8  1  0  0  0  0
  8  2  1  6  0  0  0
  6  2  1  6  0  0  0
  1  8  1  0  0  0  0
  1  9  1  1  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
  5 16  1  1  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 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 11  1  6  0  0  0
 22  5  1  0  0  0  0
 21 15  1  1  0  0  0
 21  1  1  0  0  0  0
 20 13  1  0  0  0  0
 20 12  1  6  0  0  0
 19 23  1  1  0  0  0
  6 24  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  2  0  0  0  0
 30 28  1  0  0  0  0
 30 34  1  0  0  0  0
 28 26  1  0  0  0  0
 34 31  1  0  0  0  0
 26 35  1  0  0  0  0
 31 35  1  0  0  0  0
 26 27  1  1  0  0  0
 28 29  1  6  0  0  0
 30 36  1  1  0  0  0
 31 32  1  1  0  0  0
 35 33  1  6  0  0  0
 36 37  1  0  0  0  0
  9 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337824

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@]1([H])[C@@]3(C)[C@@H](O)CC[C@@]21OC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O10/c1-10-7-24-8-11(10)3-4-13(24)25-6-5-14(27)23(2,22(32)35-25)19(25)15(24)20(31)34-21-18(30)17(29)16(28)12(9-26)33-21/h11-19,21,26-30H,1,3-9H2,2H3/t11-,12-,13-,14+,15-,16-,17+,18-,19-,21+,23-,24+,25-/m1/s1

> <INCHI_KEY>
WAJNZXFSVANOAB-BELPUEJPSA-N

> <FORMULA>
C25H34O10

> <MOLECULAR_WEIGHT>
494.5315

> <EXACT_MASS>
494.215197308

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
50.354954487921376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,2R,5R,8R,9S,10R,11S,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadecane-9-carboxylate

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
-0.7077483080000002

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.173257871128456

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.19370579508089

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810936792423837

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
116.51

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,2R,5R,8R,9S,10R,11S,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadecane-9-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0337824 (Gibberellin A4 glucosyl ester)
Download
PDB for NP0337824 (Gibberellin A4 glucosyl ester)
HEADER    PROTEIN                                 30-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUL-20         0                                  
HETATM    1  C   UNK     0       0.262  -1.044   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.027   1.750   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.703   2.933   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.128   3.517   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.271   1.455   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.473   2.767   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.695   0.103   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.158   0.195   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.739  -2.508   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.246  -2.827   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.201   2.506   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.366  -0.134   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.550  -2.881   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.237   0.043   0.000  0.00  0.00           O+0
HETATM   15  H   UNK     0      -1.201  -2.101   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0      -0.214  -0.007   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0      -2.538   1.739   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.871   0.969   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.871  -0.571   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.538  -1.340   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.204  -0.571   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.204   0.969   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.205  -1.341   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.725   1.247   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.204   0.816   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.044  -7.503   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.378  -8.274   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.290  -8.274   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.290  -9.814   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.623  -7.503   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.290  -5.193   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.290  -3.653   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.378  -5.193   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -1.623  -5.963   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.044  -5.963   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.957  -8.274   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.957  -9.814   0.000  0.00  0.00           O+0
CONECT    1    8    9   21                                                  
CONECT    2    8    6                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    8   16   22                                             
CONECT    6    4    2   24                                                  
CONECT    7    8   24                                                       
CONECT    8    5    7    2    1                                             
CONECT    9    1   10   32                                                  
CONECT   10    9                                                            
CONECT   11   12   22                                                       
CONECT   12   11   14   20                                                  
CONECT   13   20                                                            
CONECT   14   12                                                            
CONECT   15   21                                                            
CONECT   16    5                                                            
CONECT   17   18   22                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21   13   12                                             
CONECT   21   20   22   15    1                                             
CONECT   22   17   21   11    5                                             
CONECT   23   19                                                            
CONECT   24    6    7   25                                                  
CONECT   25   24                                                            
CONECT   26   28   35   27                                                  
CONECT   27   26                                                            
CONECT   28   30   26   29                                                  
CONECT   29   28                                                            
CONECT   30   28   34   36                                                  
CONECT   31   34   35   32                                                  
CONECT   32   31    9                                                       
CONECT   33   35                                                            
CONECT   34   30   31                                                       
CONECT   35   26   31   33                                                  
CONECT   36   30   37                                                       
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   84    0
END

Download
3D PDB for NP0337824 (Gibberellin A4 glucosyl ester)
Download
SMILES for NP0337824 (Gibberellin A4 glucosyl ester)
[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@]1([H])[C@@]3(C)[C@@H](O)CC[C@@]21OC3=O
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INCHI for NP0337824 (Gibberellin A4 glucosyl ester)
InChI=1S/C25H34O10/c1-10-7-24-8-11(10)3-4-13(24)25-6-5-14(27)23(2,22(32)35-25)19(25)15(24)20(31)34-21-18(30)17(29)16(28)12(9-26)33-21/h11-19,21,26-30H,1,3-9H2,2H3/t11-,12-,13-,14+,15-,16-,17+,18-,19-,21+,23-,24+,25-/m1/s1
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Synonyms
ValueSource
GA4 glucosyl esterHMDB
Gibberellin A4 glucosyl esterHMDB
Chemical FormulaC25H34O10
Average Mass494.5315 Da
Monoisotopic Mass494.21520 Da
IUPAC Name(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,2R,5R,8R,9S,10R,11S,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadecane-9-carboxylate
Traditional Name(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,2R,5R,8R,9S,10R,11S,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadecane-9-carboxylate
CAS Registry NumberNot Available
SMILES
[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@]1([H])[C@@]3(C)[C@@H](O)CC[C@@]21OC3=O
InChI Identifier
InChI=1S/C25H34O10/c1-10-7-24-8-11(10)3-4-13(24)25-6-5-14(27)23(2,22(32)35-25)19(25)15(24)20(31)34-21-18(30)17(29)16(28)12(9-26)33-21/h11-19,21,26-30H,1,3-9H2,2H3/t11-,12-,13-,14+,15-,16-,17+,18-,19-,21+,23-,24+,25-/m1/s1
InChI KeyWAJNZXFSVANOAB-BELPUEJPSA-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 diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTerpene glycosides  
Direct ParentDiterpene glycosides  
Alternative Parents
Substituents
  • Diterpene glycoside
    • 

  • 20-norgibberellane diterpenoid
    • 

  • Diterpene lactone
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  • Diterpenoid
    • 

  • Gibberellin
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  • Fatty acyl glycoside
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  • Fatty acyl glycoside of mono- or disaccharide
    • 

  • Hexose monosaccharide
    • 

  • Caprolactone
    • 

  • Oxepane
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  • Dicarboxylic acid or derivatives
    • 

  • Fatty acyl
    • 

  • Gamma butyrolactone
    • 

  • Oxane
    • 

  • Monosaccharide
    • 

  • Cyclic alcohol
    • 

  • Tetrahydrofuran
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  • Secondary alcohol
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  • Carboxylic acid ester
    • 

  • Lactone
    • 

  • Polyol
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Acetal
    • 

  • Carboxylic acid derivative
    • 

  • Primary alcohol
    • 

  • Alcohol
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  • Hydrocarbon derivative
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • 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
logP-0.11ALOGPS
logP-0.71ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)12.19ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area162.98 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity116.51 m³·mol⁻¹ChemAxon
Polarizability50.35 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0038610  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB018001  
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