NP-MRD: Showing NP-Card for (2s,3r,4s,5r,6r)-4,5-dihydroxy-2-methyl-6-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[(2-oxochromen-7-yl)oxy]oxan-2-yl]methoxy}oxan-3-yl acetate (NP0294955)

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Record Information

Version

2.0

Created at

2022-09-10 03:43:11 UTC

Updated at

2022-09-10 03:43:11 UTC

NP-MRD ID

NP0294955

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5r,6r)-4,5-dihydroxy-2-methyl-6-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[(2-oxochromen-7-yl)oxy]oxan-2-yl]methoxy}oxan-3-yl acetate

Description

(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-oxo-2H-chromen-7-yl)oxy]oxan-2-yl]methoxy}oxan-3-yl acetate belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety. (2s,3r,4s,5r,6r)-4,5-dihydroxy-2-methyl-6-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[(2-oxochromen-7-yl)oxy]oxan-2-yl]methoxy}oxan-3-yl acetate is found in Haplophyllum dauricum. Based on a literature review very few articles have been published on (2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-oxo-2H-chromen-7-yl)oxy]oxan-2-yl]methoxy}oxan-3-yl acetate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309102205432D          

 36 39  0  0  1  0            999 V2000
   -5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    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
   -2.1434   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -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 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  1  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   -1.2375    0.0000 C   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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  2  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
   -2.1434   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  2  0  0  0  0
 16 26  1  0  0  0  0
 14 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 12 31  1  0  0  0  0
 31 32  1  6  0  0  0
  9 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
  5 35  1  0  0  0  0
 35 36  1  6  0  0  0
M  END


  Mrv1652309102205432D          

 36 39  0  0  1  0            999 V2000
   -5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    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
   -2.1434   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -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 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  1  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   -1.2375    0.0000 C   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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  2  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
   -2.1434   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  2  0  0  0  0
 16 26  1  0  0  0  0
 14 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 12 31  1  0  0  0  0
 31 32  1  6  0  0  0
  9 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
  5 35  1  0  0  0  0
 35 36  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0294955

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC=C4C=CC(=O)OC4=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H28O13/c1-9-21(33-10(2)24)18(28)20(30)22(32-9)31-8-14-16(26)17(27)19(29)23(36-14)34-12-5-3-11-4-6-15(25)35-13(11)7-12/h3-7,9,14,16-23,26-30H,8H2,1-2H3/t9-,14+,16+,17-,18-,19+,20+,21-,22+,23+/m0/s1

> <INCHI_KEY>
BFAZAZQDLIUBLT-XXZSMICMSA-N

> <FORMULA>
C23H28O13

> <MOLECULAR_WEIGHT>
512.464

> <EXACT_MASS>
512.152990962

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
49.1662922220649

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-oxo-2H-chromen-7-yl)oxy]oxan-2-yl]methoxy}oxan-3-yl acetate

> <JCHEM_LOGP>
-1.0710740683333322

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.484424223333711

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.934856608971373

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648685994231963

> <JCHEM_POLAR_SURFACE_AREA>
190.67

> <JCHEM_REFRACTIVITY>
115.69500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-oxochromen-7-yl)oxy]oxan-2-yl]methoxy}oxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -9.336 -14.630   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -6.668 -14.630   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -8.002 -12.320   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.335  -9.240   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.335 -13.860   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   35                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   33                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   31                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   27                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   26                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   19   26                                                  
CONECT   26   25   16                                                       
CONECT   27   14   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   12   32                                                  
CONECT   32   31                                                            
CONECT   33    9   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33    5   36                                                  
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

View in JSmol

Synonyms

Value	Source
(2S,3R,4S,5R,6R)-4,5-Dihydroxy-2-methyl-6-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-oxo-2H-chromen-7-yl)oxy]oxan-2-yl]methoxy}oxan-3-yl acetic acid	Generator

Chemical Formula

C₂₃H₂₈O₁₃

Average Mass

512.4640 Da

Monoisotopic Mass

512.15299 Da

IUPAC Name

(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-oxo-2H-chromen-7-yl)oxy]oxan-2-yl]methoxy}oxan-3-yl acetate

Traditional Name

(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-oxochromen-7-yl)oxy]oxan-2-yl]methoxy}oxan-3-yl acetate

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC=C4C=CC(=O)OC4=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OC(C)=O

InChI Identifier

InChI=1S/C23H28O13/c1-9-21(33-10(2)24)18(28)20(30)22(32-9)31-8-14-16(26)17(27)19(29)23(36-14)34-12-5-3-11-4-6-15(25)35-13(11)7-12/h3-7,9,14,16-23,26-30H,8H2,1-2H3/t9-,14+,16+,17-,18-,19+,20+,21-,22+,23+/m0/s1

InChI Key

BFAZAZQDLIUBLT-XXZSMICMSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Haplophyllum dauricum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Coumarin glycosides

Direct Parent

Coumarin glycosides

Alternative Parents

Substituents

Coumarin-7-o-glycoside
Coumarin o-glycoside
Phenolic glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Pyranone
Oxane
Benzenoid
Pyran
Heteroaromatic compound
Secondary alcohol
Lactone
Carboxylic acid ester
Polyol
Acetal
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Carboxylic acid derivative
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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)	11.93	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	190.67 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	115.7 m³·mol⁻¹	ChemAxon
Polarizability	49.17 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

Not Available

Chemspider ID

10259223

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21630040

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,4s,5r,6r)-4,5-dihydroxy-2-methyl-6-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[(2-oxochromen-7-yl)oxy]oxan-2-yl]methoxy}oxan-3-yl acetate (NP0294955)

MOL for NP0294955 ((2s,3r,4s,5r,6r)-4,5-dihydroxy-2-methyl-6-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[(2-oxochromen-7-yl)oxy]oxan-2-yl]methoxy}oxan-3-yl acetate)

3D MOL for NP0294955 ((2s,3r,4s,5r,6r)-4,5-dihydroxy-2-methyl-6-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[(2-oxochromen-7-yl)oxy]oxan-2-yl]methoxy}oxan-3-yl acetate)

3D SDF for NP0294955 ((2s,3r,4s,5r,6r)-4,5-dihydroxy-2-methyl-6-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[(2-oxochromen-7-yl)oxy]oxan-2-yl]methoxy}oxan-3-yl acetate)

3D-SDF for NP0294955 ((2s,3r,4s,5r,6r)-4,5-dihydroxy-2-methyl-6-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[(2-oxochromen-7-yl)oxy]oxan-2-yl]methoxy}oxan-3-yl acetate)

PDB for NP0294955 ((2s,3r,4s,5r,6r)-4,5-dihydroxy-2-methyl-6-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[(2-oxochromen-7-yl)oxy]oxan-2-yl]methoxy}oxan-3-yl acetate)

3D PDB for NP0294955 ((2s,3r,4s,5r,6r)-4,5-dihydroxy-2-methyl-6-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[(2-oxochromen-7-yl)oxy]oxan-2-yl]methoxy}oxan-3-yl acetate)

SMILES for NP0294955 ((2s,3r,4s,5r,6r)-4,5-dihydroxy-2-methyl-6-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[(2-oxochromen-7-yl)oxy]oxan-2-yl]methoxy}oxan-3-yl acetate)

INCHI for NP0294955 ((2s,3r,4s,5r,6r)-4,5-dihydroxy-2-methyl-6-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[(2-oxochromen-7-yl)oxy]oxan-2-yl]methoxy}oxan-3-yl acetate)

Structure for NP0294955 ((2s,3r,4s,5r,6r)-4,5-dihydroxy-2-methyl-6-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[(2-oxochromen-7-yl)oxy]oxan-2-yl]methoxy}oxan-3-yl acetate)

3D Structure for NP0294955 ((2s,3r,4s,5r,6r)-4,5-dihydroxy-2-methyl-6-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[(2-oxochromen-7-yl)oxy]oxan-2-yl]methoxy}oxan-3-yl acetate)