NP-MRD: Showing NP-Card for Isoorientin 2''-arabinoside (NP0045722)

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Record Information

Version

2.0

Created at

2022-03-17 19:36:23 UTC

Updated at

2022-03-17 19:36:23 UTC

NP-MRD ID

NP0045722

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isoorientin 2''-arabinoside

Description

Isoorientin 2''-arabinoside is found in Centaurea triumfetti, Desmodium canadense, Lespedeza davurica , Oxalis triangularis, Silene bupleuroides, Silene chlorifolia, Silene compacta, Silene cretica, Silene cubanensis and Silene polaris.

Structure

MOL SDF PDB SMILES InChI

 
  Mrv0541 02241221462D          

 41 45  0  0  1  0            999 V2000
   13.3741   -8.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3741   -9.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1163   -8.2471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6596   -8.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1163   -9.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6596   -9.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8310   -8.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9449   -8.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8310   -9.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1163  -10.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9449   -9.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6596  -10.7208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5456   -8.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2577   -8.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5456   -7.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2602   -8.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2602   -7.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9749   -8.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9749   -7.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6895   -7.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6620   -8.6869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8010   -9.9237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8010  -10.7483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5156  -11.1606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2302  -10.7483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2302   -9.9237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5156   -9.5114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5156  -11.9852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0863   -9.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1276  -11.1606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3717   -9.9237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1479  -12.3981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1479  -13.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8624  -13.6356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5769  -13.2231    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5769  -12.3981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8624  -11.9856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8624  -11.1606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2914  -11.9856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2914  -13.6356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8624  -14.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
  1  2  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 11  1  1  0  0  0
 24 28  1  1  0  0  0
 22 29  1  1  0  0  0
 25 38  1  6  0  0  0
 23 30  1  6  0  0  0
 29 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  1  0  0  0
 36 39  1  6  0  0  0
 35 40  1  1  0  0  0
 34 41  1  1  0  0  0
M  END

 
  Mrv0541 02241221462D          

 41 45  0  0  1  0            999 V2000
   13.3741   -8.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3741   -9.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1163   -8.2471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6596   -8.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1163   -9.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6596   -9.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8310   -8.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9449   -8.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8310   -9.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1163  -10.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9449   -9.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6596  -10.7208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5456   -8.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2577   -8.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5456   -7.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2602   -8.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2602   -7.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9749   -8.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9749   -7.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6895   -7.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6620   -8.6869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8010   -9.9237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8010  -10.7483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5156  -11.1606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2302  -10.7483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2302   -9.9237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5156   -9.5114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5156  -11.9852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0863   -9.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1276  -11.1606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3717   -9.9237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1479  -12.3981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1479  -13.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8624  -13.6356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5769  -13.2231    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5769  -12.3981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8624  -11.9856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8624  -11.1606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2914  -11.9856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2914  -13.6356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8624  -14.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
  1  2  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 11  1  1  0  0  0
 24 28  1  1  0  0  0
 22 29  1  1  0  0  0
 25 38  1  6  0  0  0
 23 30  1  6  0  0  0
 29 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  1  0  0  0
 36 39  1  6  0  0  0
 35 40  1  1  0  0  0
 34 41  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0045722

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@H]([C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C(O)=C2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O15/c27-6-16-20(34)22(36)25(41-26-23(37)19(33)13(32)7-38-26)24(40-16)18-12(31)5-15-17(21(18)35)11(30)4-14(39-15)8-1-2-9(28)10(29)3-8/h1-5,13,16,19-20,22-29,31-37H,6-7H2/t13-,16+,19-,20+,22-,23+,24-,25+,26-/m0/s1

> <INCHI_KEY>
FGYOJUYXCCFUMF-XAYOXWHSSA-N

> <FORMULA>
C26H28O15

> <MOLECULAR_WEIGHT>
580.4915

> <EXACT_MASS>
580.142820226

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
55.57171534762519

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
-1.4946977966666672

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.489440375734155

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.196496246150155

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6450256055606776

> <JCHEM_POLAR_SURFACE_AREA>
256.28999999999996

> <JCHEM_REFRACTIVITY>
134.46389999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      24.965 -16.216   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.965 -17.755   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      26.350 -15.395   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      23.631 -15.395   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.350 -18.524   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.631 -18.524   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.685 -16.164   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.297 -16.216   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.685 -17.755   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      26.350 -19.987   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      22.297 -17.755   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      23.631 -20.012   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      29.018 -15.395   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      21.014 -15.446   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      29.018 -13.907   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      30.352 -16.164   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.352 -13.137   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.686 -15.446   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      31.686 -13.907   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      33.020 -13.137   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      32.969 -16.216   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      18.295 -18.524   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.295 -20.063   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.629 -20.833   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.963 -20.063   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.963 -18.524   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      19.629 -17.755   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      19.629 -22.372   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      16.961 -17.755   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      17.038 -20.833   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      15.627 -18.524   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      20.809 -23.143   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      20.809 -24.683   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      22.143 -25.453   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      23.477 -24.683   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      23.477 -23.143   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      22.143 -22.373   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      22.143 -20.833   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      24.811 -22.373   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      24.811 -25.453   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      22.143 -26.993   0.000  0.00  0.00           O+0
CONECT    1    3    4    2                                                  
CONECT    2    5    6    1                                                  
CONECT    3    1    7                                                       
CONECT    4    1    8                                                       
CONECT    5    2    9   10                                                  
CONECT    6    2   11   12                                                  
CONECT    7    3   13    9                                                  
CONECT    8    4   14   11                                                  
CONECT    9    5    7                                                       
CONECT   10    5                                                            
CONECT   11    6    8   26                                                  
CONECT   12    6                                                            
CONECT   13    7   15   16                                                  
CONECT   14    8                                                            
CONECT   15   13   17                                                       
CONECT   16   13   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   19   21                                                  
CONECT   19   17   20   18                                                  
CONECT   20   19                                                            
CONECT   21   18                                                            
CONECT   22   23   27   29                                                  
CONECT   23   22   24   30                                                  
CONECT   24   23   25   28                                                  
CONECT   25   24   26   38                                                  
CONECT   26   25   27   11                                                  
CONECT   27   26   22                                                       
CONECT   28   24                                                            
CONECT   29   22   31                                                       
CONECT   30   23                                                            
CONECT   31   29                                                            
CONECT   32   33   37                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37   39                                                  
CONECT   37   36   32   38                                                  
CONECT   38   25   37                                                       
CONECT   39   36                                                            
CONECT   40   35                                                            
CONECT   41   34                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₂₈O₁₅

Average Mass

580.4915 Da

Monoisotopic Mass

580.14282 Da

IUPAC Name

6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one

Traditional Name

6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

CAS Registry Number

182951-72-0

SMILES

OC[C@H]1O[C@H]([C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C(O)=C2)C=C1O

InChI Identifier

InChI=1S/C26H28O15/c27-6-16-20(34)22(36)25(41-26-23(37)19(33)13(32)7-38-26)24(40-16)18-12(31)5-15-17(21(18)35)11(30)4-14(39-15)8-1-2-9(28)10(29)3-8/h1-5,13,16,19-20,22-29,31-37H,6-7H2/t13-,16+,19-,20+,22-,23+,24-,25+,26-/m0/s1

InChI Key

FGYOJUYXCCFUMF-XAYOXWHSSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Avena sativa L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Centaurea triumfetti	Plant	KNApSAcK
Desmodium canadense	Plant	KNApSAcK
Lespedeza davurica	Plant	KNApSAcK
Oxalis triangularis	Plant	KNApSAcK
Silene bupleuroides	Plant	KNApSAcK
Silene chlorifolia	Plant	KNApSAcK
Silene compacta	Plant	KNApSAcK
Silene cretica	Plant	KNApSAcK
Silene cubanensis	Plant	KNApSAcK
Silene polaris	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid C-glycosides

Alternative Parents

Substituents

Flavonoid c-glycoside
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Flavone
Phenolic glycoside
Glycosyl compound
O-glycosyl compound
C-glycosyl compound
Disaccharide
Chromone
Benzopyran
1-benzopyran
Catechol
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Oxane
Benzenoid
Monocyclic benzene moiety
Pyran
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Polyol
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Acetal
Ether
Primary alcohol
Organic oxide
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
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	-0.33	ALOGPS
logP	-1.5	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	6.2	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	256.29 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	134.46 m³·mol⁻¹	ChemAxon
Polarizability	55.57 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB001697

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

66555471

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Isoorientin 2''-arabinoside (NP0045722)

MOL for NP0045722 (Isoorientin 2''-arabinoside)

3D MOL for NP0045722 (Isoorientin 2''-arabinoside)

3D SDF for NP0045722 (Isoorientin 2''-arabinoside)

3D-SDF for NP0045722 (Isoorientin 2''-arabinoside)

PDB for NP0045722 (Isoorientin 2''-arabinoside)

3D PDB for NP0045722 (Isoorientin 2''-arabinoside)

SMILES for NP0045722 (Isoorientin 2''-arabinoside)

INCHI for NP0045722 (Isoorientin 2''-arabinoside)

Structure for NP0045722 (Isoorientin 2''-arabinoside)

3D Structure for NP0045722 (Isoorientin 2''-arabinoside)