Np mrd loader

Showing NP-Card for Apigenin 6-C-glucosyl-8-C-arabinoside (NP0046682)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-03-17 20:11:08 UTC
Updated at2022-03-17 20:11:08 UTC
NP-MRD IDNP0046682
Secondary Accession NumbersNone
Natural Product Identification
Common NameApigenin 6-C-glucosyl-8-C-arabinoside
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0046682 (Apigenin 6-C-glucosyl-8-C-arabinoside)


  Mrv0541 02241220372D          

 51 56  0  0  0  0            999 V2000
   -3.4768   -1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4768   -3.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7623   -2.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7623   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -1.4432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -3.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334   -2.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6189   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6189   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -3.9183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4768   -3.9183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9057   -1.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913   -2.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6164   -2.6743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3346   -3.0803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3421   -3.9053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6314   -4.3243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9132   -3.9183    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9057   -3.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2025   -4.3372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6389   -5.1492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0603   -4.3113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0453   -2.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7635   -3.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9517   -0.2764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6857    0.1003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7264    0.9243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0332    1.3716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2993    0.9949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2585    0.1709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6060    1.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0740    2.1956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4604    1.3010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3789   -0.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1129    0.0297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8275   -0.1093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1110    0.6655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9354    0.6353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1615   -0.1581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4768   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9362   -0.4415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4444    1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6508    1.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0137    2.0911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245   -0.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2 19  1  0  0  0  0
 19  3  2  0  0  0  0
  3  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  2  0  0  0  0
  4  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 12 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  7 16  2  0  0  0  0
  3 17  1  0  0  0  0
  2 18  1  0  0  0  0
  1 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 29  1  1  0  0  0
 22 23  1  0  0  0  0
 22 28  1  6  0  0  0
 23 24  1  0  0  0  0
 23 27  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  1  6  0  0  0
 29 30  1  0  0  0  0
 19 25  1  0  0  0  0
 31 32  1  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 32 40  1  1  0  0  0
 33 34  1  0  0  0  0
 33 39  1  6  0  0  0
 34 35  1  0  0  0  0
 34 38  1  1  0  0  0
 35 36  1  0  0  0  0
 35 37  1  6  0  0  0
 40 41  1  0  0  0  0
 42 43  1  0  0  0  0
 42 46  1  0  0  0  0
 43 44  1  0  0  0  0
 43 49  1  1  0  0  0
 44 45  1  0  0  0  0
 44 48  1  6  0  0  0
 45 46  1  0  0  0  0
 45 47  1  1  0  0  0
 49 50  1  0  0  0  0
 15 51  1  0  0  0  0
 36 51  1  1  0  0  0
M  END
Download

3D MOL for NP0046682 (Apigenin 6-C-glucosyl-8-C-arabinoside)

Download
3D SDF for NP0046682 (Apigenin 6-C-glucosyl-8-C-arabinoside)

  Mrv0541 02241220372D          

 51 56  0  0  0  0            999 V2000
   -3.4768   -1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4768   -3.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7623   -2.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7623   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -1.4432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -3.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334   -2.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6189   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6189   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -3.9183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4768   -3.9183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9057   -1.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913   -2.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6164   -2.6743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3346   -3.0803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3421   -3.9053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6314   -4.3243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9132   -3.9183    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9057   -3.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2025   -4.3372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6389   -5.1492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0603   -4.3113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0453   -2.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7635   -3.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9517   -0.2764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6857    0.1003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7264    0.9243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0332    1.3716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2993    0.9949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2585    0.1709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6060    1.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0740    2.1956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4604    1.3010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3789   -0.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1129    0.0297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8275   -0.1093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1110    0.6655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9354    0.6353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1615   -0.1581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4768   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9362   -0.4415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4444    1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6508    1.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0137    2.0911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245   -0.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2 19  1  0  0  0  0
 19  3  2  0  0  0  0
  3  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  2  0  0  0  0
  4  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 12 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  7 16  2  0  0  0  0
  3 17  1  0  0  0  0
  2 18  1  0  0  0  0
  1 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 29  1  1  0  0  0
 22 23  1  0  0  0  0
 22 28  1  6  0  0  0
 23 24  1  0  0  0  0
 23 27  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  1  6  0  0  0
 29 30  1  0  0  0  0
 19 25  1  0  0  0  0
 31 32  1  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 32 40  1  1  0  0  0
 33 34  1  0  0  0  0
 33 39  1  6  0  0  0
 34 35  1  0  0  0  0
 34 38  1  1  0  0  0
 35 36  1  0  0  0  0
 35 37  1  6  0  0  0
 40 41  1  0  0  0  0
 42 43  1  0  0  0  0
 42 46  1  0  0  0  0
 43 44  1  0  0  0  0
 43 49  1  1  0  0  0
 44 45  1  0  0  0  0
 44 48  1  6  0  0  0
 45 46  1  0  0  0  0
 45 47  1  1  0  0  0
 49 50  1  0  0  0  0
 15 51  1  0  0  0  0
 36 51  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0046682

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1OC([C@@H](O)[C@@H]1O)C1=C(O)C(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(O)C2=C1OC(=CC2=O)C1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H38O19/c33-6-13-19(37)24(42)27(45)30(49-13)17-22(40)16-11(36)5-12(48-29(16)18(23(17)41)31-26(44)21(39)14(7-34)50-31)9-1-3-10(4-2-9)47-32-28(46)25(43)20(38)15(8-35)51-32/h1-5,13-15,19-21,24-28,30-35,37-46H,6-8H2/t13-,14-,15-,19-,20-,21-,24+,25+,26+,27-,28-,30?,31?,32-/m1/s1

> <INCHI_KEY>
LXRDQACNDLNSQJ-RCNVSCNCSA-N

> <FORMULA>
C32H38O19

> <MOLECULAR_WEIGHT>
726.6327

> <EXACT_MASS>
726.200729034

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
70.5728706784632

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.11

> <JCHEM_LOGP>
-4.445685827666665

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.839928743596252

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.763906377372466

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953456291944

> <JCHEM_POLAR_SURFACE_AREA>
326.21000000000004

> <JCHEM_REFRACTIVITY>
165.33239999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0046682 (Apigenin 6-C-glucosyl-8-C-arabinoside)
Download
PDB for NP0046682 (Apigenin 6-C-glucosyl-8-C-arabinoside)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.490  -2.694   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.824  -3.464   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.490  -5.774   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.156  -5.004   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.156  -3.464   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.823  -2.694   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.823  -5.774   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.489  -5.004   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.489  -3.464   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.155  -2.694   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.178  -0.384   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.155  -1.154   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.178  -3.464   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.512  -2.694   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.512  -1.154   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.823  -7.314   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -6.490  -7.314   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -9.157  -2.694   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -7.824  -5.004   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -10.484  -4.992   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -11.825  -5.750   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -11.839  -7.290   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.512  -8.072   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.171  -7.314   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.157  -5.774   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -7.845  -8.096   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0     -10.526  -9.612   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -13.179  -8.048   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -13.151  -4.968   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -14.492  -5.726   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.510  -0.516   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.880   0.187   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.956   1.725   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.662   2.560   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.292   1.857   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.216   0.319   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.998   2.692   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.738   4.098   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       8.326   2.429   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.174  -0.648   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       9.544   0.055   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -5.278  -0.204   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -5.807   1.242   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.346   1.186   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -7.768  -0.295   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.490  -1.154   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -9.214  -0.824   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -8.296   2.398   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -4.948   2.520   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -5.626   3.903   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       2.846  -0.384   0.000  0.00  0.00           O+0
CONECT    1    2    5   46                                                  
CONECT    2    1   19   18                                                  
CONECT    3   19    4   17                                                  
CONECT    4    3    5    7                                                  
CONECT    5    1    6    4                                                  
CONECT    6    5    9                                                       
CONECT    7    4    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    6    8   10                                                  
CONECT   10    9   12   13                                                  
CONECT   11   12   15                                                       
CONECT   12   10   11                                                       
CONECT   13   10   14                                                       
CONECT   14   13   15                                                       
CONECT   15   11   14   51                                                  
CONECT   16    7                                                            
CONECT   17    3                                                            
CONECT   18    2                                                            
CONECT   19    2    3   25                                                  
CONECT   20   21   25                                                       
CONECT   21   20   22   29                                                  
CONECT   22   21   23   28                                                  
CONECT   23   22   24   27                                                  
CONECT   24   23   25   26                                                  
CONECT   25   20   24   19                                                  
CONECT   26   24                                                            
CONECT   27   23                                                            
CONECT   28   22                                                            
CONECT   29   21   30                                                       
CONECT   30   29                                                            
CONECT   31   32   36                                                       
CONECT   32   31   33   40                                                  
CONECT   33   32   34   39                                                  
CONECT   34   33   35   38                                                  
CONECT   35   34   36   37                                                  
CONECT   36   31   35   51                                                  
CONECT   37   35                                                            
CONECT   38   34                                                            
CONECT   39   33                                                            
CONECT   40   32   41                                                       
CONECT   41   40                                                            
CONECT   42   43   46                                                       
CONECT   43   42   44   49                                                  
CONECT   44   43   45   48                                                  
CONECT   45   44   46   47                                                  
CONECT   46    1   42   45                                                  
CONECT   47   45                                                            
CONECT   48   44                                                            
CONECT   49   43   50                                                       
CONECT   50   49                                                            
CONECT   51   15   36                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  112    0
END

Download
3D PDB for NP0046682 (Apigenin 6-C-glucosyl-8-C-arabinoside)
Download
SMILES for NP0046682 (Apigenin 6-C-glucosyl-8-C-arabinoside)
OC[C@H]1OC([C@@H](O)[C@@H]1O)C1=C(O)C(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(O)C2=C1OC(=CC2=O)C1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1
Download
INCHI for NP0046682 (Apigenin 6-C-glucosyl-8-C-arabinoside)
InChI=1S/C32H38O19/c33-6-13-19(37)24(42)27(45)30(49-13)17-22(40)16-11(36)5-12(48-29(16)18(23(17)41)31-26(44)21(39)14(7-34)50-31)9-1-3-10(4-2-9)47-32-28(46)25(43)20(38)15(8-35)51-32/h1-5,13-15,19-21,24-28,30-35,37-46H,6-8H2/t13-,14-,15-,19-,20-,21-,24+,25+,26+,27-,28-,30?,31?,32-/m1/s1
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC32H38O19
Average Mass726.6327 Da
Monoisotopic Mass726.20073 Da
IUPAC Name8-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,7-dihydroxy-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one
Traditional Name8-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,7-dihydroxy-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-4-one
CAS Registry Number71-30-7
SMILES
OC[C@H]1OC([C@@H](O)[C@@H]1O)C1=C(O)C(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(O)C2=C1OC(=CC2=O)C1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1
InChI Identifier
InChI=1S/C32H38O19/c33-6-13-19(37)24(42)27(45)30(49-13)17-22(40)16-11(36)5-12(48-29(16)18(23(17)41)31-26(44)21(39)14(7-34)50-31)9-1-3-10(4-2-9)47-32-28(46)25(43)20(38)15(8-35)51-32/h1-5,13-15,19-21,24-28,30-35,37-46H,6-8H2/t13-,14-,15-,19-,20-,21-,24+,25+,26+,27-,28-,30?,31?,32-/m1/s1
InChI KeyLXRDQACNDLNSQJ-RCNVSCNCSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Ficus caricaFooDB
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 o-glycoside
    • 

  • Flavonoid-4p-o-glycoside
    • 

  • Flavonoid-8-c-glycoside
    • 

  • Flavonoid c-glycoside
    • 

  • Hydroxyflavonoid
    • 

  • 5-hydroxyflavonoid
    • 

  • 7-hydroxyflavonoid
    • 

  • Flavone
    • 

  • Phenolic glycoside
    • 

  • O-glycosyl compound
    • 

  • Glycosyl compound
    • 

  • C-glycosyl compound
    • 

  • Chromone
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • Phenol ether
    • 

  • Phenoxy compound
    • 

  • Pyranone
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Pyran
    • 

  • Monosaccharide
    • 

  • Oxane
    • 

  • Heteroaromatic compound
    • 

  • Tetrahydrofuran
    • 

  • Vinylogous acid
    • 

  • Secondary alcohol
    • 

  • Polyol
    • 

  • Acetal
    • 

  • Oxacycle
    • 

  • Dialkyl ether
    • 

  • Ether
    • 

  • Organoheterocyclic compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Primary alcohol
    • 

  • Alcohol
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • 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-1.1ALOGPS
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 Count8ChemAxon
Refractivity165.33 m³·mol⁻¹ChemAxon
Polarizability70.57 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB005458  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound137333732  
PDB IDNot Available
ChEBI ID136613  
Good Scents IDNot Available
References
General ReferencesNot Available