NP-MRD: Showing NP-Card for (-)-Telephiose C (NP0073214)

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Record Information

Version

2.0

Created at

2022-04-28 18:29:29 UTC

Updated at

2022-04-28 18:29:29 UTC

NP-MRD ID

NP0073214

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Telephiose C

Description

Telephiose C belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. (-)-Telephiose C is found in Polygala telephioides WILLD. and Polygala tenuifolia. (-)-Telephiose C was first documented in 2014 (PMID: 25850285). Based on a literature review very few articles have been published on Telephiose C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282220292D          

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M  END

     RDKit          3D

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M  END


  Mrv1652304282220292D          

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    0.5942    0.3204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8491   -0.4642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6561   -0.6357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2081   -0.0226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0151   -0.1941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5671    0.4189    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3122    1.2036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5052    1.3751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9532    0.7620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503    2.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433    2.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8642    1.8167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3741    0.2474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2700   -0.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462    0.9335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4677    1.2766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0843    1.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8913    1.7181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1706    2.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9776    2.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2325    3.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805    4.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1265    4.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3814    3.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5718    0.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8267    0.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5520   -1.8619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6674   -2.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.7445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4125   -3.7445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6674   -2.9599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4521   -2.7050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0652   -3.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8936   -4.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8498   -3.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0213   -2.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8059   -1.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4190   -2.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475   -3.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4629   -3.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8974   -4.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974   -4.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7179   -4.3257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520   -1.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590   -2.0334    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
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  6  0  0  0
 14 15  1  0  0  0  0
 11 16  1  1  0  0  0
 10 17  1  6  0  0  0
  9 18  1  1  0  0  0
  5 19  1  6  0  0  0
  4 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
  3 29  1  6  0  0  0
 29 30  1  0  0  0  0
  1 31  1  1  0  0  0
 32 31  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 40 45  1  0  0  0  0
 35 46  1  6  0  0  0
 34 47  1  1  0  0  0
 47 48  1  0  0  0  0
 32 49  1  6  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0073214

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](OC(=O)C3=CC=CC=C3)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OC(=O)C2=CC=CC=C2)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H40O18/c33-11-17-20(37)22(39)23(40)30(44-17)47-26-24(41)25(46-28(42)15-7-3-1-4-8-15)19(13-35)45-31(26)50-32(14-36)27(21(38)18(12-34)49-32)48-29(43)16-9-5-2-6-10-16/h1-10,17-27,30-31,33-41H,11-14H2/t17-,18-,19-,20-,21-,22+,23-,24+,25-,26-,27+,30+,31-,32+/m1/s1

> <INCHI_KEY>
BZSRMEUSTLPXED-XEIVUJTBSA-N

> <FORMULA>
C32H40O18

> <MOLECULAR_WEIGHT>
712.654

> <EXACT_MASS>
712.221464448

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
67.98798808291886

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6R)-6-{[(2S,3S,4R,5R)-3-(benzoyloxy)-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxy-2-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl benzoate

> <ALOGPS_LOGP>
-0.58

> <JCHEM_LOGP>
-1.3090709120000004

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.595597456402007

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.054675574664923

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9814532577968675

> <JCHEM_POLAR_SURFACE_AREA>
280.81999999999994

> <JCHEM_REFRACTIVITY>
160.8314

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R,6R)-6-{[(2S,3S,4R,5R)-3-(benzoyloxy)-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxy-2-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

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       0.555  -2.011   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.952  -1.691   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.428  -0.226   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.397   0.918   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.109   0.598   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.585  -0.866   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.091  -1.187   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.122  -0.042   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.628  -0.362   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.659   0.782   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.183   2.247   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.676   2.567   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.646   1.422   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.201   4.031   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.694   4.352   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       7.213   3.391   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       8.165   0.462   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       6.104  -1.827   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.140   1.743   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -0.873   2.383   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.157   3.527   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.664   3.207   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.319   4.992   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.825   5.312   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.301   6.777   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.270   7.921   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.236   7.601   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.712   6.136   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.934   0.094   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.410   1.559   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.030  -3.476   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.246  -5.525   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.770  -6.990   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.770  -6.990   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.246  -5.525   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.711  -5.049   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.855  -6.080   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.535  -7.586   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.320  -5.604   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.640  -4.098   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.104  -3.622   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.249  -4.652   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.929  -6.158   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.464  -6.634   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       1.675  -8.236   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -1.675  -8.236   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -3.207  -8.075   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -1.030  -3.476   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -2.537  -3.796   0.000  0.00  0.00           O+0
CONECT    1    2    6   31                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   29                                                  
CONECT    4    3    5   20                                                  
CONECT    5    4    6   19                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   18                                                  
CONECT   10    9   11   17                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    8                                                       
CONECT   14   12   15                                                       
CONECT   15   14                                                            
CONECT   16   11                                                            
CONECT   17   10                                                            
CONECT   18    9                                                            
CONECT   19    5                                                            
CONECT   20    4   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29    3   30                                                       
CONECT   30   29                                                            
CONECT   31    1   32                                                       
CONECT   32   31   33   36   49                                             
CONECT   33   32   34                                                       
CONECT   34   33   35   47                                                  
CONECT   35   34   36   46                                                  
CONECT   36   35   32   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   40                                                       
CONECT   46   35                                                            
CONECT   47   34   48                                                       
CONECT   48   47                                                            
CONECT   49   32   50                                                       
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₀O₁₈

Average Mass

712.6540 Da

Monoisotopic Mass

712.22146 Da

IUPAC Name

(2R,3S,4S,5R,6R)-6-{[(2S,3S,4R,5R)-3-(benzoyloxy)-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxy-2-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl benzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](OC(=O)C3=CC=CC=C3)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OC(=O)C2=CC=CC=C2)[C@@H]1O

InChI Identifier

InChI=1S/C32H40O18/c33-11-17-20(37)22(39)23(40)30(44-17)47-26-24(41)25(46-28(42)15-7-3-1-4-8-15)19(13-35)45-31(26)50-32(14-36)27(21(38)18(12-34)49-32)48-29(43)16-9-5-2-6-10-16/h1-10,17-27,30-31,33-41H,11-14H2/t17-,18-,19-,20-,21-,22+,23-,24+,25-,26-,27+,30+,31-,32+/m1/s1

InChI Key

BZSRMEUSTLPXED-XEIVUJTBSA-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 telephioides WILLD.	Plant	KNApSAcK
Polygala tenuifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

C-glycosyl compound
Disaccharide
O-glycosyl compound
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Ketal
Benzenoid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Oxane
Oxolane
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Acetal
Polyol
Hydrocarbon derivative
Organic oxide
Alcohol
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	-0.58	ALOGPS
logP	-1.3	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	12.05	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	280.82 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	160.83 m³·mol⁻¹	ChemAxon
Polarizability	67.99 Å³	ChemAxon
Number of Rings	5	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

C00033419

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

101062514

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Li ZL, Dong XZ, Wang DX, Dong RH, Guo TT, Sun Y, Liu P: [Effect of oligosaccharide esters and polygalaxanthone Ill from Polygala tenuifolia willd towards cytochrome P450]. Zhongguo Zhong Yao Za Zhi. 2014 Nov;39(22):4459-63. [PubMed:25850285 ]

Showing NP-Card for (-)-Telephiose C (NP0073214)

MOL for NP0073214 ((-)-Telephiose C)

3D MOL for NP0073214 ((-)-Telephiose C)

3D SDF for NP0073214 ((-)-Telephiose C)

3D-SDF for NP0073214 ((-)-Telephiose C)

PDB for NP0073214 ((-)-Telephiose C)

3D PDB for NP0073214 ((-)-Telephiose C)

SMILES for NP0073214 ((-)-Telephiose C)

INCHI for NP0073214 ((-)-Telephiose C)

Structure for NP0073214 ((-)-Telephiose C)

3D Structure for NP0073214 ((-)-Telephiose C)