NP-MRD: Showing NP-Card for 3-{[(2r,3s,4r,5r)-3,4-dihydroxy-5-[(1s)-1-hydroxyethyl]oxolan-2-yl]oxy}-7-[(2s,3s,4r,5s)-5-[(1r)-1-{[(2r,3s,4r,5r)-3,4-dihydroxy-5-[(1s)-1-hydroxyethyl]oxolan-2-yl]oxy}ethyl]-3,4-dihydroxyoxolan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one (NP0324169)

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Record Information

Version

2.0

Created at

2022-09-12 04:04:19 UTC

Updated at

2022-09-12 04:04:20 UTC

NP-MRD ID

NP0324169

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{[(2r,3s,4r,5r)-3,4-dihydroxy-5-[(1s)-1-hydroxyethyl]oxolan-2-yl]oxy}-7-[(2s,3s,4r,5s)-5-[(1r)-1-{[(2r,3s,4r,5r)-3,4-dihydroxy-5-[(1s)-1-hydroxyethyl]oxolan-2-yl]oxy}ethyl]-3,4-dihydroxyoxolan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one

Description

3-{[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]oxy}-7-[(2S,3S,4R,5S)-5-[(1R)-1-{[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]oxy}ethyl]-3,4-dihydroxyoxolan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. 3-{[(2r,3s,4r,5r)-3,4-dihydroxy-5-[(1s)-1-hydroxyethyl]oxolan-2-yl]oxy}-7-[(2s,3s,4r,5s)-5-[(1r)-1-{[(2r,3s,4r,5r)-3,4-dihydroxy-5-[(1s)-1-hydroxyethyl]oxolan-2-yl]oxy}ethyl]-3,4-dihydroxyoxolan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one is found in Macroptilium atropurpureum. Based on a literature review very few articles have been published on 3-{[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]oxy}-7-[(2S,3S,4R,5S)-5-[(1R)-1-{[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]oxy}ethyl]-3,4-dihydroxyoxolan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122206042D          

 50 55  0  0  1  0            999 V2000
    0.5619   -5.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 37 23  1  0
 19 20  1  0
 45 44  1  0
 16 10  1  0
 47  6  1  0
 31 73  1  0
 31 74  1  0
 31 75  1  0
 30 72  1  1
 32 76  1  0
 29 71  1  6
 27 70  1  6
 24 66  1  6
 25 67  1  0
 25 68  1  0
 25 69  1  0
 23 65  1  6
 21 64  1  6
 39 83  1  6
 40 84  1  0
 37 81  1  1
 38 82  1  0
 41 85  1  0
 43 86  1  0
 11 58  1  0
 12 59  1  0
 14 60  1  0
 15 61  1  0
 16 62  1  0
  6 57  1  1
  4 56  1  6
  2 54  1  1
  1 51  1  0
  1 52  1  0
  1 53  1  0
  3 55  1  0
 49 89  1  1
 50 90  1  0
 47 87  1  6
 48 88  1  0
 19 63  1  0
 35 79  1  6
 36 80  1  0
 33 77  1  1
 34 78  1  0
M  END


  Mrv1652309122206042D          

 50 55  0  0  1  0            999 V2000
    0.5619   -5.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8974   -4.4120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7179   -4.3257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.7445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6674   -2.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   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    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
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3731    0.8205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1800    0.9920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5156    1.7457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3361    1.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0307    2.4131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3662    3.1668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9537    3.8813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5058    4.4944    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3342    5.3013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9473    5.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5496    5.5563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594    4.1588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9739    4.5713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1732    3.3383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7863    2.7863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5925    0.2775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4130    0.1913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0405   -0.3356    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2120   -1.1425    0.0000 O   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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -2.9599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4521   -2.7050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.7445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8974   -4.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 30 32  1  1  0  0  0
 29 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  1  6  0  0  0
 23 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 21 39  1  0  0  0  0
 39 40  1  6  0  0  0
 20 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 18 44  1  0  0  0  0
 44 45  1  0  0  0  0
  8 45  1  0  0  0  0
 45 46  2  0  0  0  0
  6 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
  4 49  1  0  0  0  0
 49 50  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0324169

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](O)[C@H]1O[C@@H](O[C@H](C)[C@H]2O[C@H]([C@@H](O)[C@H]2O)C2=CC(O)=C3C(OC(C4=CC=C(O)C=C4)=C(O[C@H]4O[C@H]([C@H](C)O)[C@H](O)[C@@H]4O)C3=O)=C2)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O17/c1-10(34)26-22(41)24(43)32(48-26)45-12(3)28-20(39)21(40)29(47-28)14-8-16(37)18-17(9-14)46-30(13-4-6-15(36)7-5-13)31(19(18)38)50-33-25(44)23(42)27(49-33)11(2)35/h4-12,20-29,32-37,39-44H,1-3H3/t10-,11-,12+,20+,21-,22+,23+,24-,25-,26+,27+,28+,29-,32+,33+/m0/s1

> <INCHI_KEY>
BRVZZNMAPDHDTF-JCXBLXGPSA-N

> <FORMULA>
C33H40O17

> <MOLECULAR_WEIGHT>
708.666

> <EXACT_MASS>
708.226549828

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
69.15474389006042

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]oxy}-7-[(2S,3S,4R,5S)-5-[(1R)-1-{[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]oxy}ethyl]-3,4-dihydroxyoxolan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

> <JCHEM_LOGP>
-0.9251313033333319

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.555425713712758

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.038745650150713

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6519213908036825

> <JCHEM_POLAR_SURFACE_AREA>
274.74999999999994

> <JCHEM_REFRACTIVITY>
166.21420000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]oxy}-7-[(2S,3S,4R,5S)-5-[(1R)-1-{[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]oxy}ethyl]-3,4-dihydroxyoxolan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       1.049  -9.643   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.675  -8.236   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.207  -8.075   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.770  -6.990   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.246  -5.525   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   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      -2.667  -0.000   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  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.163   1.532   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.669   1.852   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.296   3.259   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.827   3.420   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.391   4.504   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      10.017   5.911   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.247   7.245   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.277   8.389   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.957   9.896   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.102  10.926   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.493  10.372   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      11.684   7.763   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      13.018   8.533   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      11.523   6.232   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      12.668   5.201   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      10.439   0.518   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      11.971   0.357   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       9.409  -0.626   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       9.729  -2.133   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -1.246  -5.525   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -2.711  -5.049   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -0.770  -6.990   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -1.675  -8.236   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   49                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   47                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   45                                                  
CONECT    9    8   10   17                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   10                                                       
CONECT   17    9   18                                                       
CONECT   18   17   19   44                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   41                                                  
CONECT   21   20   22   39                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   37                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   35                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   33                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   29   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   27   36                                                  
CONECT   36   35                                                            
CONECT   37   23   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   21   40                                                  
CONECT   40   39                                                            
CONECT   41   20   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   18   45                                                  
CONECT   45   44    8   46                                                  
CONECT   46   45                                                            
CONECT   47    6   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47    4   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₀O₁₇

Average Mass

708.6660 Da

Monoisotopic Mass

708.22655 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H](O)[C@H]1O[C@@H](O[C@H](C)[C@H]2O[C@H]([C@@H](O)[C@H]2O)C2=CC(O)=C3C(OC(C4=CC=C(O)C=C4)=C(O[C@H]4O[C@H]([C@H](C)O)[C@H](O)[C@@H]4O)C3=O)=C2)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C33H40O17/c1-10(34)26-22(41)24(43)32(48-26)45-12(3)28-20(39)21(40)29(47-28)14-8-16(37)18-17(9-14)46-30(13-4-6-15(36)7-5-13)31(19(18)38)50-33-25(44)23(42)27(49-33)11(2)35/h4-12,20-29,32-37,39-44H,1-3H3/t10-,11-,12+,20+,21-,22+,23+,24-,25-,26+,27+,28+,29-,32+,33+/m0/s1

InChI Key

BRVZZNMAPDHDTF-JCXBLXGPSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Macroptilium atropurpureum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
Flavonoid-7-c-glycoside
Flavonoid c-glycoside
Flavone
4'-hydroxyflavonoid
5-hydroxyflavonoid
Hydroxyflavonoid
Phenolic glycoside
Disaccharide
Glycosyl compound
C-glycosyl compound
O-glycosyl compound
Chromone
Benzopyran
1-benzopyran
Pyranone
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Pyran
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Heteroaromatic compound
Tetrahydrofuran
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Dialkyl ether
Ether
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.93	ChemAxon
pKa (Strongest Acidic)	7.04	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	274.75 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	166.21 m³·mol⁻¹	ChemAxon
Polarizability	69.15 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

162962254

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-{[(2r,3s,4r,5r)-3,4-dihydroxy-5-[(1s)-1-hydroxyethyl]oxolan-2-yl]oxy}-7-[(2s,3s,4r,5s)-5-[(1r)-1-{[(2r,3s,4r,5r)-3,4-dihydroxy-5-[(1s)-1-hydroxyethyl]oxolan-2-yl]oxy}ethyl]-3,4-dihydroxyoxolan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one (NP0324169)

MOL for NP0324169 (3-{[(2r,3s,4r,5r)-3,4-dihydroxy-5-[(1s)-1-hydroxyethyl]oxolan-2-yl]oxy}-7-[(2s,3s,4r,5s)-5-[(1r)-1-{[(2r,3s,4r,5r)-3,4-dihydroxy-5-[(1s)-1-hydroxyethyl]oxolan-2-yl]oxy}ethyl]-3,4-dihydroxyoxolan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one)

3D MOL for NP0324169 (3-{[(2r,3s,4r,5r)-3,4-dihydroxy-5-[(1s)-1-hydroxyethyl]oxolan-2-yl]oxy}-7-[(2s,3s,4r,5s)-5-[(1r)-1-{[(2r,3s,4r,5r)-3,4-dihydroxy-5-[(1s)-1-hydroxyethyl]oxolan-2-yl]oxy}ethyl]-3,4-dihydroxyoxolan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one)

3D SDF for NP0324169 (3-{[(2r,3s,4r,5r)-3,4-dihydroxy-5-[(1s)-1-hydroxyethyl]oxolan-2-yl]oxy}-7-[(2s,3s,4r,5s)-5-[(1r)-1-{[(2r,3s,4r,5r)-3,4-dihydroxy-5-[(1s)-1-hydroxyethyl]oxolan-2-yl]oxy}ethyl]-3,4-dihydroxyoxolan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one)

3D-SDF for NP0324169 (3-{[(2r,3s,4r,5r)-3,4-dihydroxy-5-[(1s)-1-hydroxyethyl]oxolan-2-yl]oxy}-7-[(2s,3s,4r,5s)-5-[(1r)-1-{[(2r,3s,4r,5r)-3,4-dihydroxy-5-[(1s)-1-hydroxyethyl]oxolan-2-yl]oxy}ethyl]-3,4-dihydroxyoxolan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one)

PDB for NP0324169 (3-{[(2r,3s,4r,5r)-3,4-dihydroxy-5-[(1s)-1-hydroxyethyl]oxolan-2-yl]oxy}-7-[(2s,3s,4r,5s)-5-[(1r)-1-{[(2r,3s,4r,5r)-3,4-dihydroxy-5-[(1s)-1-hydroxyethyl]oxolan-2-yl]oxy}ethyl]-3,4-dihydroxyoxolan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one)

3D PDB for NP0324169 (3-{[(2r,3s,4r,5r)-3,4-dihydroxy-5-[(1s)-1-hydroxyethyl]oxolan-2-yl]oxy}-7-[(2s,3s,4r,5s)-5-[(1r)-1-{[(2r,3s,4r,5r)-3,4-dihydroxy-5-[(1s)-1-hydroxyethyl]oxolan-2-yl]oxy}ethyl]-3,4-dihydroxyoxolan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one)

SMILES for NP0324169 (3-{[(2r,3s,4r,5r)-3,4-dihydroxy-5-[(1s)-1-hydroxyethyl]oxolan-2-yl]oxy}-7-[(2s,3s,4r,5s)-5-[(1r)-1-{[(2r,3s,4r,5r)-3,4-dihydroxy-5-[(1s)-1-hydroxyethyl]oxolan-2-yl]oxy}ethyl]-3,4-dihydroxyoxolan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one)

INCHI for NP0324169 (3-{[(2r,3s,4r,5r)-3,4-dihydroxy-5-[(1s)-1-hydroxyethyl]oxolan-2-yl]oxy}-7-[(2s,3s,4r,5s)-5-[(1r)-1-{[(2r,3s,4r,5r)-3,4-dihydroxy-5-[(1s)-1-hydroxyethyl]oxolan-2-yl]oxy}ethyl]-3,4-dihydroxyoxolan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one)

Structure for NP0324169 (3-{[(2r,3s,4r,5r)-3,4-dihydroxy-5-[(1s)-1-hydroxyethyl]oxolan-2-yl]oxy}-7-[(2s,3s,4r,5s)-5-[(1r)-1-{[(2r,3s,4r,5r)-3,4-dihydroxy-5-[(1s)-1-hydroxyethyl]oxolan-2-yl]oxy}ethyl]-3,4-dihydroxyoxolan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one)

3D Structure for NP0324169 (3-{[(2r,3s,4r,5r)-3,4-dihydroxy-5-[(1s)-1-hydroxyethyl]oxolan-2-yl]oxy}-7-[(2s,3s,4r,5s)-5-[(1r)-1-{[(2r,3s,4r,5r)-3,4-dihydroxy-5-[(1s)-1-hydroxyethyl]oxolan-2-yl]oxy}ethyl]-3,4-dihydroxyoxolan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one)