NP-MRD: Showing NP-Card for (4s,5e,6r)-5-[2-(benzoyloxy)ethylidene]-4-(2-methoxy-2-oxoethyl)-6-{[(2r,3r,4s,5r)-2,3,4,5-tetrahydroxy-6-oxohexyl]oxy}-4,6-dihydropyran-3-carboxylic acid (NP0215872)

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Record Information

Version

2.0

Created at

2022-09-05 15:38:13 UTC

Updated at

2022-09-05 15:38:13 UTC

NP-MRD ID

NP0215872

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4s,5e,6r)-5-[2-(benzoyloxy)ethylidene]-4-(2-methoxy-2-oxoethyl)-6-{[(2r,3r,4s,5r)-2,3,4,5-tetrahydroxy-6-oxohexyl]oxy}-4,6-dihydropyran-3-carboxylic acid

Description

(2R,3E,4S)-3-[2-(benzoyloxy)ethylidene]-4-(2-methoxy-2-oxoethyl)-2-{[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl]oxy}-3,4-dihydro-2H-pyran-5-carboxylic acid belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open. (4s,5e,6r)-5-[2-(benzoyloxy)ethylidene]-4-(2-methoxy-2-oxoethyl)-6-{[(2r,3r,4s,5r)-2,3,4,5-tetrahydroxy-6-oxohexyl]oxy}-4,6-dihydropyran-3-carboxylic acid is found in Alstonia scholaris. Based on a literature review very few articles have been published on (2R,3E,4S)-3-[2-(benzoyloxy)ethylidene]-4-(2-methoxy-2-oxoethyl)-2-{[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl]oxy}-3,4-dihydro-2H-pyran-5-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309052217382D          

 37 38  0  0  1  0            999 V2000
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060   -5.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   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  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 13 26  1  0  0  0  0
  6 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  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
 32 37  1  0  0  0  0
M  END


  Mrv1652309052217382D          

 37 38  0  0  1  0            999 V2000
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060   -5.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   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  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 13 26  1  0  0  0  0
  6 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  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
 32 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0215872

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C[C@H]1\C(=C/COC(=O)C2=CC=CC=C2)[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)OC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H28O13/c1-34-19(28)9-15-14(7-8-35-23(33)13-5-3-2-4-6-13)24(36-11-16(15)22(31)32)37-12-18(27)21(30)20(29)17(26)10-25/h2-7,10-11,15,17-18,20-21,24,26-27,29-30H,8-9,12H2,1H3,(H,31,32)/b14-7+/t15-,17-,18+,20+,21+,24-/m0/s1

> <INCHI_KEY>
QUCKWTGRXASUQM-FODBFNBKSA-N

> <FORMULA>
C24H28O13

> <MOLECULAR_WEIGHT>
524.475

> <EXACT_MASS>
524.152990962

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
50.15576941906558

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3E,4S)-3-[2-(benzoyloxy)ethylidene]-4-(2-methoxy-2-oxoethyl)-2-{[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl]oxy}-3,4-dihydro-2H-pyran-5-carboxylic acid

> <JCHEM_LOGP>
-1.0952479656666663

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.25697903042305

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.035731012375244

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5250914409121608

> <JCHEM_POLAR_SURFACE_AREA>
206.35

> <JCHEM_REFRACTIVITY>
123.13860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4S,5E,6R)-5-[2-(benzoyloxy)ethylidene]-4-(2-methoxy-2-oxoethyl)-6-{[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl]oxy}-4,6-dihydropyran-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.198 -10.171   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      16.004  -7.700   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   26                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   26                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24                                                            
CONECT   26   13    6   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   32                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   76    0
END

View in JSmol

Synonyms

Value	Source
(2R,3E,4S)-3-[2-(Benzoyloxy)ethylidene]-4-(2-methoxy-2-oxoethyl)-2-{[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate	Generator

Chemical Formula

C₂₄H₂₈O₁₃

Average Mass

524.4750 Da

Monoisotopic Mass

524.15299 Da

IUPAC Name

(2R,3E,4S)-3-[2-(benzoyloxy)ethylidene]-4-(2-methoxy-2-oxoethyl)-2-{[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl]oxy}-3,4-dihydro-2H-pyran-5-carboxylic acid

Traditional Name

(4S,5E,6R)-5-[2-(benzoyloxy)ethylidene]-4-(2-methoxy-2-oxoethyl)-6-{[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl]oxy}-4,6-dihydropyran-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC(=O)C[C@H]1\C(=C/COC(=O)C2=CC=CC=C2)[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)OC=C1C(O)=O

InChI Identifier

InChI=1S/C24H28O13/c1-34-19(28)9-15-14(7-8-35-23(33)13-5-3-2-4-6-13)24(36-11-16(15)22(31)32)37-12-18(27)21(30)20(29)17(26)10-25/h2-7,10-11,15,17-18,20-21,24,26-27,29-30H,8-9,12H2,1H3,(H,31,32)/b14-7+/t15-,17-,18+,20+,21+,24-/m0/s1

InChI Key

QUCKWTGRXASUQM-FODBFNBKSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Alstonia Alstonia scholaris	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Iridoids and derivatives

Alternative Parents

Substituents

Secoiridoid-skeleton
Aromatic monoterpenoid
Benzoate ester
Monocyclic monoterpenoid
Tricarboxylic acid or derivatives
Benzoic acid or derivatives
Benzoyl
Sugar acid
Monocyclic benzene moiety
Benzenoid
Beta-hydroxy aldehyde
Monosaccharide
Vinylogous ester
Alpha-hydroxyaldehyde
Methyl ester
Secondary alcohol
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Polyol
Organoheterocyclic compound
Acetal
Oxacycle
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Alcohol
Organic oxide
Organic oxygen compound
Aldehyde
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	-1.1	ChemAxon
pKa (Strongest Acidic)	4.04	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	206.35 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	123.14 m³·mol⁻¹	ChemAxon
Polarizability	50.16 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

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

163188389

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4s,5e,6r)-5-[2-(benzoyloxy)ethylidene]-4-(2-methoxy-2-oxoethyl)-6-{[(2r,3r,4s,5r)-2,3,4,5-tetrahydroxy-6-oxohexyl]oxy}-4,6-dihydropyran-3-carboxylic acid (NP0215872)

MOL for NP0215872 ((4s,5e,6r)-5-[2-(benzoyloxy)ethylidene]-4-(2-methoxy-2-oxoethyl)-6-{[(2r,3r,4s,5r)-2,3,4,5-tetrahydroxy-6-oxohexyl]oxy}-4,6-dihydropyran-3-carboxylic acid)

3D MOL for NP0215872 ((4s,5e,6r)-5-[2-(benzoyloxy)ethylidene]-4-(2-methoxy-2-oxoethyl)-6-{[(2r,3r,4s,5r)-2,3,4,5-tetrahydroxy-6-oxohexyl]oxy}-4,6-dihydropyran-3-carboxylic acid)

3D SDF for NP0215872 ((4s,5e,6r)-5-[2-(benzoyloxy)ethylidene]-4-(2-methoxy-2-oxoethyl)-6-{[(2r,3r,4s,5r)-2,3,4,5-tetrahydroxy-6-oxohexyl]oxy}-4,6-dihydropyran-3-carboxylic acid)

3D-SDF for NP0215872 ((4s,5e,6r)-5-[2-(benzoyloxy)ethylidene]-4-(2-methoxy-2-oxoethyl)-6-{[(2r,3r,4s,5r)-2,3,4,5-tetrahydroxy-6-oxohexyl]oxy}-4,6-dihydropyran-3-carboxylic acid)

PDB for NP0215872 ((4s,5e,6r)-5-[2-(benzoyloxy)ethylidene]-4-(2-methoxy-2-oxoethyl)-6-{[(2r,3r,4s,5r)-2,3,4,5-tetrahydroxy-6-oxohexyl]oxy}-4,6-dihydropyran-3-carboxylic acid)

3D PDB for NP0215872 ((4s,5e,6r)-5-[2-(benzoyloxy)ethylidene]-4-(2-methoxy-2-oxoethyl)-6-{[(2r,3r,4s,5r)-2,3,4,5-tetrahydroxy-6-oxohexyl]oxy}-4,6-dihydropyran-3-carboxylic acid)

SMILES for NP0215872 ((4s,5e,6r)-5-[2-(benzoyloxy)ethylidene]-4-(2-methoxy-2-oxoethyl)-6-{[(2r,3r,4s,5r)-2,3,4,5-tetrahydroxy-6-oxohexyl]oxy}-4,6-dihydropyran-3-carboxylic acid)

INCHI for NP0215872 ((4s,5e,6r)-5-[2-(benzoyloxy)ethylidene]-4-(2-methoxy-2-oxoethyl)-6-{[(2r,3r,4s,5r)-2,3,4,5-tetrahydroxy-6-oxohexyl]oxy}-4,6-dihydropyran-3-carboxylic acid)

Structure for NP0215872 ((4s,5e,6r)-5-[2-(benzoyloxy)ethylidene]-4-(2-methoxy-2-oxoethyl)-6-{[(2r,3r,4s,5r)-2,3,4,5-tetrahydroxy-6-oxohexyl]oxy}-4,6-dihydropyran-3-carboxylic acid)

3D Structure for NP0215872 ((4s,5e,6r)-5-[2-(benzoyloxy)ethylidene]-4-(2-methoxy-2-oxoethyl)-6-{[(2r,3r,4s,5r)-2,3,4,5-tetrahydroxy-6-oxohexyl]oxy}-4,6-dihydropyran-3-carboxylic acid)