Np mrd loader

Showing NP-Card for Isoschaftoside 4'-glucoside (NP0049740)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-03-17 21:17:21 UTC
Updated at2022-03-17 21:17:21 UTC
NP-MRD IDNP0049740
Secondary Accession NumbersNone
Natural Product Identification
Common NameIsoschaftoside 4'-glucoside
DescriptionIsoschaftoside 4'-glucoside belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Isoschaftoside 4'-glucoside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Isoschaftoside 4'-glucoside has been detected, but not quantified in, a few different foods, such as beverages, carobs, and fruits. This could make isoschaftoside 4'-glucoside a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0049740 (Isoschaftoside 4'-glucoside)


  Mrv0541 05061312122D          

 51 56  0  0  0  0            999 V2000
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    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
   -1.4289    0.0000    0.0000 C   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
   -7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   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
   -3.5724    2.0625    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
    3.5724   -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    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    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
    1.4289    0.0000    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
    3.5724   -0.4125    0.0000 C   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
   -6.4302    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   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
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   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
   -5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  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
   -5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  8  1  0  0  0  0
 13  5  2  0  0  0  0
 13  9  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  2  0  0  0  0
 22 17  1  0  0  0  0
 23 17  2  0  0  0  0
 23 18  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26 19  1  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 16  1  0  0  0  0
 29 18  2  0  0  0  0
 30 17  1  0  0  0  0
 30 26  1  0  0  0  0
 31 18  1  0  0  0  0
 31 27  1  0  0  0  0
 32 28  1  0  0  0  0
 33  6  1  0  0  0  0
 34  7  1  0  0  0  0
 35 11  2  0  0  0  0
 36 12  1  0  0  0  0
 37 19  1  0  0  0  0
 38 20  1  0  0  0  0
 39 21  1  0  0  0  0
 40 22  1  0  0  0  0
 41 23  1  0  0  0  0
 42 24  1  0  0  0  0
 43 25  1  0  0  0  0
 44 26  1  0  0  0  0
 45 27  1  0  0  0  0
 46 28  1  0  0  0  0
 47  8  1  0  0  0  0
 47 30  1  0  0  0  0
 48 10  1  0  0  0  0
 48 32  1  0  0  0  0
 49 13  1  0  0  0  0
 49 29  1  0  0  0  0
 50 14  1  0  0  0  0
 50 31  1  0  0  0  0
 51 15  1  0  0  0  0
 51 32  1  0  0  0  0
M  END
Download

3D MOL for NP0049740 (Isoschaftoside 4'-glucoside)

Download
3D SDF for NP0049740 (Isoschaftoside 4'-glucoside)

  Mrv0541 05061312122D          

 51 56  0  0  0  0            999 V2000
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    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
   -1.4289    0.0000    0.0000 C   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
   -7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   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
   -3.5724    2.0625    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
    3.5724   -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    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    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
    1.4289    0.0000    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
    3.5724   -0.4125    0.0000 C   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
   -6.4302    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   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
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   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
   -5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  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
   -5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  8  1  0  0  0  0
 13  5  2  0  0  0  0
 13  9  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  2  0  0  0  0
 22 17  1  0  0  0  0
 23 17  2  0  0  0  0
 23 18  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26 19  1  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 16  1  0  0  0  0
 29 18  2  0  0  0  0
 30 17  1  0  0  0  0
 30 26  1  0  0  0  0
 31 18  1  0  0  0  0
 31 27  1  0  0  0  0
 32 28  1  0  0  0  0
 33  6  1  0  0  0  0
 34  7  1  0  0  0  0
 35 11  2  0  0  0  0
 36 12  1  0  0  0  0
 37 19  1  0  0  0  0
 38 20  1  0  0  0  0
 39 21  1  0  0  0  0
 40 22  1  0  0  0  0
 41 23  1  0  0  0  0
 42 24  1  0  0  0  0
 43 25  1  0  0  0  0
 44 26  1  0  0  0  0
 45 27  1  0  0  0  0
 46 28  1  0  0  0  0
 47  8  1  0  0  0  0
 47 30  1  0  0  0  0
 48 10  1  0  0  0  0
 48 32  1  0  0  0  0
 49 13  1  0  0  0  0
 49 29  1  0  0  0  0
 50 14  1  0  0  0  0
 50 31  1  0  0  0  0
 51 15  1  0  0  0  0
 51 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049740

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC2=CC=C(C=C2)C2=CC(=O)C3=C(O)C(C4OCC(O)C(O)C4O)=C(O)C(C4OC(CO)C(O)C(O)C4O)=C3O2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H38O19/c33-6-14-20(38)24(42)27(45)31(50-14)18-23(41)17(30-26(44)19(37)12(36)8-47-30)22(40)16-11(35)5-13(49-29(16)18)9-1-3-10(4-2-9)48-32-28(46)25(43)21(39)15(7-34)51-32/h1-5,12,14-15,19-21,24-28,30-34,36-46H,6-8H2

> <INCHI_KEY>
JUJNPKAGUBZERG-UHFFFAOYSA-N

> <FORMULA>
C32H38O19

> <MOLECULAR_WEIGHT>
726.6327

> <EXACT_MASS>
726.200729034

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
70.48105626247194

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-6-(3,4,5-trihydroxyoxan-2-yl)-4H-chromen-4-one

> <ALOGPS_LOGP>
-1.21

> <JCHEM_LOGP>
-4.445685827666665

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.840074658108295

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.764060803611098

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953456291944

> <JCHEM_POLAR_SURFACE_AREA>
326.2100000000001

> <JCHEM_REFRACTIVITY>
165.3324000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-6-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0049740 (Isoschaftoside 4'-glucoside)
Download
PDB for NP0049740 (Isoschaftoside 4'-glucoside)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -12.003   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0     -14.671   3.850   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0     -13.337   1.540   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -10.669   0.000   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -10.669   4.620   0.000  0.00  0.00           O+0
CONECT    1    3    9                                                       
CONECT    2    4    9                                                       
CONECT    3    1   10                                                       
CONECT    4    2   10                                                       
CONECT    5   11   13                                                       
CONECT    6   14   33                                                       
CONECT    7   15   34                                                       
CONECT    8   12   47                                                       
CONECT    9    1    2   13                                                  
CONECT   10    3    4   48                                                  
CONECT   11    5   16   35                                                  
CONECT   12    8   19   36                                                  
CONECT   13    5    9   49                                                  
CONECT   14    6   20   50                                                  
CONECT   15    7   21   51                                                  
CONECT   16   11   22   29                                                  
CONECT   17   22   23   30                                                  
CONECT   18   23   29   31                                                  
CONECT   19   12   26   37                                                  
CONECT   20   14   24   38                                                  
CONECT   21   15   25   39                                                  
CONECT   22   16   17   40                                                  
CONECT   23   17   18   41                                                  
CONECT   24   20   27   42                                                  
CONECT   25   21   28   43                                                  
CONECT   26   19   30   44                                                  
CONECT   27   24   31   45                                                  
CONECT   28   25   32   46                                                  
CONECT   29   16   18   49                                                  
CONECT   30   17   26   47                                                  
CONECT   31   18   27   50                                                  
CONECT   32   28   48   51                                                  
CONECT   33    6                                                            
CONECT   34    7                                                            
CONECT   35   11                                                            
CONECT   36   12                                                            
CONECT   37   19                                                            
CONECT   38   20                                                            
CONECT   39   21                                                            
CONECT   40   22                                                            
CONECT   41   23                                                            
CONECT   42   24                                                            
CONECT   43   25                                                            
CONECT   44   26                                                            
CONECT   45   27                                                            
CONECT   46   28                                                            
CONECT   47    8   30                                                       
CONECT   48   10   32                                                       
CONECT   49   13   29                                                       
CONECT   50   14   31                                                       
CONECT   51   15   32                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  112    0
END

Download
3D PDB for NP0049740 (Isoschaftoside 4'-glucoside)
Download
SMILES for NP0049740 (Isoschaftoside 4'-glucoside)
OCC1OC(OC2=CC=C(C=C2)C2=CC(=O)C3=C(O)C(C4OCC(O)C(O)C4O)=C(O)C(C4OC(CO)C(O)C(O)C4O)=C3O2)C(O)C(O)C1O
Download
INCHI for NP0049740 (Isoschaftoside 4'-glucoside)
InChI=1S/C32H38O19/c33-6-14-20(38)24(42)27(45)31(50-14)18-23(41)17(30-26(44)19(37)12(36)8-47-30)22(40)16-11(35)5-13(49-29(16)18)9-1-3-10(4-2-9)48-32-28(46)25(43)21(39)15(7-34)51-32/h1-5,12,14-15,19-21,24-28,30-34,36-46H,6-8H2
Download
View in JSmol
Synonyms
ValueSource
Isoschaftoside 4'-O-glucosideHMDB
Chemical FormulaC32H38O19
Average Mass726.6327 Da
Monoisotopic Mass726.20073 Da
IUPAC Name5,7-dihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-6-(3,4,5-trihydroxyoxan-2-yl)-4H-chromen-4-one
Traditional Name5,7-dihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-6-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one
CAS Registry Number151922-19-9
SMILES
OCC1OC(OC2=CC=C(C=C2)C2=CC(=O)C3=C(O)C(C4OCC(O)C(O)C4O)=C(O)C(C4OC(CO)C(O)C(O)C4O)=C3O2)C(O)C(O)C1O
InChI Identifier
InChI=1S/C32H38O19/c33-6-14-20(38)24(42)27(45)31(50-14)18-23(41)17(30-26(44)19(37)12(36)8-47-30)22(40)16-11(35)5-13(49-29(16)18)9-1-3-10(4-2-9)48-32-28(46)25(43)21(39)15(7-34)51-32/h1-5,12,14-15,19-21,24-28,30-34,36-46H,6-8H2
InChI KeyJUJNPKAGUBZERG-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Ceratonia siliquaFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassFlavonoid glycosides  
Direct ParentFlavonoid O-glycosides  
Alternative Parents
Substituents
  • Flavonoid-4p-o-glycoside
    • 

  • Flavonoid o-glycoside
    • 

  • Flavonoid c-glycoside
    • 

  • Flavonoid-8-c-glycoside
    • 

  • 5-hydroxyflavonoid
    • 

  • 7-hydroxyflavonoid
    • 

  • Hydroxyflavonoid
    • 

  • Flavone
    • 

  • Phenolic glycoside
    • 

  • Glycosyl compound
    • 

  • C-glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Chromone
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • Phenol ether
    • 

  • Phenoxy compound
    • 

  • Pyranone
    • 

  • Monocyclic benzene moiety
    • 

  • Oxane
    • 

  • Benzenoid
    • 

  • Monosaccharide
    • 

  • Pyran
    • 

  • Vinylogous acid
    • 

  • Heteroaromatic compound
    • 

  • Secondary alcohol
    • 

  • Acetal
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Dialkyl ether
    • 

  • Ether
    • 

  • Polyol
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Primary alcohol
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic 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-1.2ALOGPS
logP-4.4ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)5.76ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area326.21 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity165.33 m³·mol⁻¹ChemAxon
Polarizability70.48 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0040875  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB020706  
KNApSAcK IDC00006342  
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74977488  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available