NP-MRD: Showing NP-Card for (-)-Glomeratose C (NP0082331)

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Record Information

Version

2.0

Created at

2022-04-29 03:22:16 UTC

Updated at

2022-04-29 03:22:16 UTC

NP-MRD ID

NP0082331

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Glomeratose C

Description

Glomeratose C belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid. (-)-Glomeratose C is found in Polygala glomerata . Based on a literature review a small amount of articles have been published on Glomeratose C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292205222D          

 50 53  0  0  1  0            999 V2000
    2.6533   -2.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8463   -2.3148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.9082   -1.3586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7152   -1.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701   -0.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652304292205222D          

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    2.9082   -1.3586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7152   -1.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701   -0.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7771   -0.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3291   -0.8441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0321    0.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4800    1.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7350    1.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    2.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4379    3.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2448    3.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7969    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5419    2.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4998    4.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6111    0.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9972   -0.3040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4873   -1.8732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5914   -3.0994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8109   -4.1974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -4.9820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7309   -4.9820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4760   -4.1974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6914   -3.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783   -4.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498   -5.3015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7064   -4.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3195   -4.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041   -4.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7172   -5.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5018   -4.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6733   -4.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0602   -3.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2756   -3.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2318   -2.6678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6187   -2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4579   -3.7719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0710   -4.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1149   -5.3858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8995   -5.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   -5.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0408   -5.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7053   -6.4032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954   -3.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5024   -3.2709    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
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
  5 20  1  6  0  0  0
  4 21  1  1  0  0  0
  3 22  1  6  0  0  0
  2 23  1  6  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  0  0  0  0
 36 44  1  0  0  0  0
 44 45  1  0  0  0  0
 27 46  1  1  0  0  0
 26 47  1  6  0  0  0
 47 48  1  0  0  0  0
 24 49  1  1  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0082331

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](COC(=O)\C=C\C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O17/c1-43-20-12-18(13-21(44-2)30(20)45-3)7-11-25(38)48-31-27(40)22(14-34)49-33(31,16-35)50-32-29(42)28(41)26(39)23(47-32)15-46-24(37)10-6-17-4-8-19(36)9-5-17/h4-13,22-23,26-29,31-32,34-36,39-42H,14-16H2,1-3H3/b10-6+,11-7+/t22-,23-,26-,27-,28+,29-,31+,32-,33+/m1/s1

> <INCHI_KEY>
UJPKRVBOYSBABW-ANQUBYETSA-N

> <FORMULA>
C33H40O17

> <MOLECULAR_WEIGHT>
708.666

> <EXACT_MASS>
708.226549828

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
70.86627023747879

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-{[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.7623673536666683

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.114458220513042

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.39780826811427

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9814532563443565

> <JCHEM_POLAR_SURFACE_AREA>
249.58999999999995

> <JCHEM_REFRACTIVITY>
169.27999999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-{[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  O   UNK     0       4.953  -4.001   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.446  -4.321   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.416  -3.176   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.892  -1.712   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.398  -1.392   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.429  -2.536   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.935  -2.216   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.411  -0.751   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.917  -0.431   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.948  -1.576   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.393   1.034   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.363   2.178   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.839   3.643   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.808   4.787   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.284   6.252   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.790   6.572   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.821   5.427   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.345   3.963   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.266   8.036   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.874   0.073   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.861  -0.567   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.910  -3.497   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.971  -5.786   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.247  -7.835   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.771  -9.300   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.231  -9.300   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.755  -7.835   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.291  -7.359   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.146  -8.390   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.466  -9.896   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.319  -7.914   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.463  -8.944   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.928  -8.468   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.072  -9.499   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.537  -9.023   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.857  -7.517   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.712  -6.486   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.248  -6.962   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -6.033  -4.980   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.888  -3.949   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -8.321  -7.041   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -9.466  -8.071   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -7.681 -10.053   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -9.146  -9.578   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.326 -10.546   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       5.676 -10.546   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       5.050 -11.953   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       5.031  -5.786   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       6.538  -6.106   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   23                                                  
CONECT    3    2    4   22                                                  
CONECT    4    3    5   21                                                  
CONECT    5    4    6   20                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   16                                                            
CONECT   20    5                                                            
CONECT   21    4                                                            
CONECT   22    3                                                            
CONECT   23    2   24                                                       
CONECT   24   23   25   28   49                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   47                                                  
CONECT   27   26   28   46                                                  
CONECT   28   27   24   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   44                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38   34                                                       
CONECT   40   38   41                                                       
CONECT   41   40                                                            
CONECT   42   37   43                                                       
CONECT   43   42                                                            
CONECT   44   36   45                                                       
CONECT   45   44                                                            
CONECT   46   27                                                            
CONECT   47   26   48                                                       
CONECT   48   47                                                            
CONECT   49   24   50                                                       
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₀O₁₇

Average Mass

708.6660 Da

Monoisotopic Mass

708.22655 Da

IUPAC Name

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-{[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](COC(=O)\C=C\C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1OC

InChI Identifier

InChI=1S/C33H40O17/c1-43-20-12-18(13-21(44-2)30(20)45-3)7-11-25(38)48-31-27(40)22(14-34)49-33(31,16-35)50-32-29(42)28(41)26(39)23(47-32)15-46-24(37)10-6-17-4-8-19(36)9-5-17/h4-13,22-23,26-29,31-32,34-36,39-42H,14-16H2,1-3H3/b10-6+,11-7+/t22-,23-,26-,27-,28+,29-,31+,32-,33+/m1/s1

InChI Key

UJPKRVBOYSBABW-ANQUBYETSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Polygala glomerata	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acid esters

Alternative Parents

Substituents

Coumaric acid ester
Cinnamic acid ester
Coumaric acid or derivatives
O-glycosyl compound
Glycosyl compound
Disaccharide
C-glycosyl compound
Methoxybenzene
Styrene
Phenol ether
Phenoxy compound
Anisole
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Alkyl aryl ether
Ketal
Monocyclic benzene moiety
Fatty acyl
Dicarboxylic acid or derivatives
Benzenoid
Oxane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Oxolane
Secondary alcohol
Carboxylic acid ester
Polyol
Acetal
Carboxylic acid derivative
Ether
Oxacycle
Organoheterocyclic compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Alcohol
Organic oxygen compound
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.09	ALOGPS
logP	0.76	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	9.4	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	249.59 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	169.28 m³·mol⁻¹	ChemAxon
Polarizability	70.87 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00049170

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11972359

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (-)-Glomeratose C (NP0082331)

MOL for NP0082331 ((-)-Glomeratose C)

3D MOL for NP0082331 ((-)-Glomeratose C)

3D SDF for NP0082331 ((-)-Glomeratose C)

3D-SDF for NP0082331 ((-)-Glomeratose C)

PDB for NP0082331 ((-)-Glomeratose C)

3D PDB for NP0082331 ((-)-Glomeratose C)

SMILES for NP0082331 ((-)-Glomeratose C)

INCHI for NP0082331 ((-)-Glomeratose C)

Structure for NP0082331 ((-)-Glomeratose C)

3D Structure for NP0082331 ((-)-Glomeratose C)