NP-MRD: Showing NP-Card for Isoswertisin 4'-rhamnoside (NP0045632)

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Record Information

Version

2.0

Created at

2022-03-17 19:33:05 UTC

Updated at

2022-03-17 19:33:05 UTC

NP-MRD ID

NP0045632

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isoswertisin 4'-rhamnoside

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241212232D          

 42 46  0  0  0  0            999 V2000
   -4.2224   -2.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5080   -3.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7935   -3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7935   -2.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790   -1.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790   -3.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3646   -3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3646   -2.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6501   -1.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0644   -0.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6501   -1.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0644   -2.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7788   -1.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5080   -4.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0790   -4.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9222   -0.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367   -0.2771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.2078   -0.2771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.3512    0.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9222    1.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2224   -3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6514   -2.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7935   -0.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2225   -0.6896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5080   -1.1021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5080   -1.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9369   -1.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9370    0.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0791    1.3729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 37  1  1  0  0  0  0
  1 29  2  0  0  0  0
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  2  3  2  0  0  0  0
 37  4  2  0  0  0  0
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  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
 11  9  2  0  0  0  0
  9 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 14 24  1  0  0  0  0
  2 15  1  0  0  0  0
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  6 17  2  0  0  0  0
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 19 26  1  6  0  0  0
 20 27  1  1  0  0  0
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 16 30  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
 34 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 35 38  1  6  0  0  0
 32 39  1  1  0  0  0
 33 40  1  6  0  0  0
 34 41  1  1  0  0  0
 39 42  1  0  0  0  0
M  END


  Mrv0541 02241212232D          

 42 46  0  0  0  0            999 V2000
   -4.2224   -2.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5080   -3.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7935   -3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7935   -2.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790   -1.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790   -3.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3646   -3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3646   -2.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6501   -1.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0644   -0.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6501   -1.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0644   -2.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788   -1.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788   -1.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5080   -4.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9369   -1.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790   -4.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9222   -0.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367   -0.2771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6367    0.5479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9222    0.9604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2078    0.5479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2078   -0.2771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4933   -0.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4933    0.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3512   -0.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3512    0.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9222    1.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2224   -3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6514   -2.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7935   -0.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7935    0.1354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5080    0.5479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2225    0.1354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2225   -0.6896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5080   -1.1021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5080   -1.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9369   -1.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0791    0.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5080    1.3729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9370    0.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0791    1.3729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 37  1  1  0  0  0  0
  1 29  2  0  0  0  0
 29  2  1  0  0  0  0
  2  3  2  0  0  0  0
 37  4  2  0  0  0  0
  5  4  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
 11  9  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  2  0  0  0  0
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  2 15  1  0  0  0  0
  1 16  1  0  0  0  0
  6 17  2  0  0  0  0
 18 19  1  0  0  0  0
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 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 22 25  1  6  0  0  0
 19 26  1  6  0  0  0
 20 27  1  1  0  0  0
 21 28  1  6  0  0  0
 16 30  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
 34 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 35 38  1  6  0  0  0
 32 39  1  1  0  0  0
 33 40  1  6  0  0  0
 34 41  1  1  0  0  0
 39 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0045632

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O)=C2C(=O)C=C(OC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O14/c1-10-20(32)22(34)25(37)28(39-10)40-12-5-3-11(4-6-12)15-7-13(30)18-14(31)8-16(38-2)19(26(18)41-15)27-24(36)23(35)21(33)17(9-29)42-27/h3-8,10,17,20-25,27-29,31-37H,9H2,1-2H3/t10-,17+,20-,21+,22+,23-,24+,25+,27-,28-/m0/s1

> <INCHI_KEY>
UBQFTUKECDKZPS-UBCYTGTBSA-N

> <FORMULA>
C28H32O14

> <MOLECULAR_WEIGHT>
592.5453

> <EXACT_MASS>
592.179205732

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
57.804321276542325

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
-1.125895841999999

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.049151937813873

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.506505571021236

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979192630016531

> <JCHEM_POLAR_SURFACE_AREA>
225.05999999999995

> <JCHEM_REFRACTIVITY>
141.11520000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

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      -7.882  -4.367   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.548  -6.677   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.215  -5.907   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.215  -4.367   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.881  -3.597   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.881  -6.677   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.547  -5.907   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.547  -4.367   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.214  -3.597   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.120  -1.287   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.214  -2.057   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.120  -4.367   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.454  -3.597   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.454  -2.057   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -6.548  -8.217   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -9.216  -3.597   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -3.881  -8.217   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       5.455  -1.287   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.789  -0.517   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.789   1.023   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.455   1.793   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.121   1.023   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.121  -0.517   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.787  -1.287   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.787   1.793   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.122  -1.287   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.122   1.793   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.455   3.333   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -7.882  -5.907   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -10.549  -4.367   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.215  -1.287   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -5.215   0.253   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.548   1.023   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.882   0.253   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.882  -1.287   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.548  -2.057   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.548  -3.597   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -9.216  -2.057   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -3.881   1.023   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -6.548   2.563   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -9.216   1.023   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -3.881   2.563   0.000  0.00  0.00           O+0
CONECT    1   37   29   16                                                  
CONECT    2   29    3   15                                                  
CONECT    3    2    4    6                                                  
CONECT    4   37    5    3                                                  
CONECT    5    4    8                                                       
CONECT    6    3    7   17                                                  
CONECT    7    6    8                                                       
CONECT    8    7    5    9                                                  
CONECT    9    8   11   12                                                  
CONECT   10   11   14                                                       
CONECT   11    9   10                                                       
CONECT   12    9   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   10   24                                                  
CONECT   15    2                                                            
CONECT   16    1   30                                                       
CONECT   17    6                                                            
CONECT   18   19   23                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   21   27                                                  
CONECT   21   20   22   28                                                  
CONECT   22   21   23   25                                                  
CONECT   23   18   22   24                                                  
CONECT   24   14   23                                                       
CONECT   25   22                                                            
CONECT   26   19                                                            
CONECT   27   20                                                            
CONECT   28   21                                                            
CONECT   29    1    2                                                       
CONECT   30   16                                                            
CONECT   31   32   36                                                       
CONECT   32   31   33   39                                                  
CONECT   33   32   34   40                                                  
CONECT   34   33   35   41                                                  
CONECT   35   34   36   38                                                  
CONECT   36   31   35   37                                                  
CONECT   37    1    4   36                                                  
CONECT   38   35                                                            
CONECT   39   32   42                                                       
CONECT   40   33                                                            
CONECT   41   34                                                            
CONECT   42   39                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₂O₁₄

Average Mass

592.5453 Da

Monoisotopic Mass

592.17921 Da

IUPAC Name

5-hydroxy-7-methoxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)-4H-chromen-4-one

Traditional Name

5-hydroxy-7-methoxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)chromen-4-one

CAS Registry Number

83668-89-7

SMILES

COC1=CC(O)=C2C(=O)C=C(OC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C=C1

InChI Identifier

InChI=1S/C28H32O14/c1-10-20(32)22(34)25(37)28(39-10)40-12-5-3-11(4-6-12)15-7-13(30)18-14(31)8-16(38-2)19(26(18)41-15)27-24(36)23(35)21(33)17(9-29)42-27/h3-8,10,17,20-25,27-29,31-37H,9H2,1-2H3/t10-,17+,20-,21+,22+,23-,24+,25+,27-,28-/m0/s1

InChI Key

UBQFTUKECDKZPS-UBCYTGTBSA-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	KNAPSACK

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.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glycosides

Alternative Parents

Substituents

Flavonoid o-glycoside
Flavonoid-4p-o-glycoside
Flavonoid c-glycoside
Flavonoid-8-c-glycoside
7-methoxyflavonoid-skeleton
5-hydroxyflavonoid
Hydroxyflavonoid
Flavone
Phenolic glycoside
Chromone
Glycosyl compound
O-glycosyl compound
C-glycosyl compound
Benzopyran
1-benzopyran
Anisole
Phenol ether
Phenoxy compound
Pyranone
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Monosaccharide
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Acetal
Ether
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Polyol
Organic oxide
Organic oxygen compound
Primary alcohol
Alcohol
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	-0.12	ALOGPS
logP	-1.1	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	8.51	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	225.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	141.12 m³·mol⁻¹	ChemAxon
Polarizability	57.8 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	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB001560

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Isoswertisin 4'-rhamnoside (NP0045632)

MOL for NP0045632 (Isoswertisin 4'-rhamnoside)

3D MOL for NP0045632 (Isoswertisin 4'-rhamnoside)

3D SDF for NP0045632 (Isoswertisin 4'-rhamnoside)

3D-SDF for NP0045632 (Isoswertisin 4'-rhamnoside)

PDB for NP0045632 (Isoswertisin 4'-rhamnoside)

3D PDB for NP0045632 (Isoswertisin 4'-rhamnoside)

SMILES for NP0045632 (Isoswertisin 4'-rhamnoside)

INCHI for NP0045632 (Isoswertisin 4'-rhamnoside)

Structure for NP0045632 (Isoswertisin 4'-rhamnoside)

3D Structure for NP0045632 (Isoswertisin 4'-rhamnoside)