NP-MRD: Showing NP-Card for (3s)-5-{[(2r,3s,4s,5r,6s)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-8-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid (NP0195932)

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Record Information

Version

2.0

Created at

2022-09-04 13:53:55 UTC

Updated at

2022-09-04 13:53:55 UTC

NP-MRD ID

NP0195932

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s)-5-{[(2r,3s,4s,5r,6s)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-8-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid

Description

(3S)-5-{[(2R,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-8-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid belongs to the class of organic compounds known as flavonoid-8-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C8-position. (3s)-5-{[(2r,3s,4s,5r,6s)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-8-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid is found in Glycyrrhiza eurycarpa. Based on a literature review very few articles have been published on (3S)-5-{[(2R,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-8-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042215532D          

 53 57  0  0  1  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  1  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 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  2  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
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    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
   -4.2868    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.6993    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  1  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
    0.0000    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    2.4750    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 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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   -0.7145   -2.8875    0.0000 C   0  0  2  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
   -0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
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 16 18  1  0  0  0  0
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 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 13 26  1  0  0  0  0
 26 27  1  1  0  0  0
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 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 11 30  1  0  0  0  0
 30 31  1  1  0  0  0
  9 32  2  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  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 35 41  1  0  0  0  0
 34 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 32 45  1  0  0  0  0
 45 46  2  0  0  0  0
  6 46  1  0  0  0  0
 46 47  1  0  0  0  0
  4 48  1  0  0  0  0
 48 49  1  1  0  0  0
 48 50  1  0  0  0  0
 50 51  1  1  0  0  0
 50 52  1  0  0  0  0
  2 52  1  0  0  0  0
 52 53  1  6  0  0  0
M  END

     RDKit          3D

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    2.4733    0.3129    0.3037 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309042215532D          

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    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  1  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
    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 O   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  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -0.7145   -2.8875    0.0000 C   0  0  2  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
   -0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
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 16 18  1  0  0  0  0
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 13 26  1  0  0  0  0
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 28 30  1  0  0  0  0
 11 30  1  0  0  0  0
 30 31  1  1  0  0  0
  9 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 34 42  2  0  0  0  0
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 43 45  1  0  0  0  0
 32 45  1  0  0  0  0
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  6 46  1  0  0  0  0
 46 47  1  0  0  0  0
  4 48  1  0  0  0  0
 48 49  1  1  0  0  0
 48 50  1  0  0  0  0
 50 51  1  1  0  0  0
 50 52  1  0  0  0  0
  2 52  1  0  0  0  0
 52 53  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0195932

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](OC2=C(O)C(O[C@@H]3O[C@H](COC(=O)C[C@@](C)(O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]3O)=C3OC(=CC(=O)C3=C2O)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H38O20/c1-11-20(39)23(42)25(44)31(49-11)52-29-22(41)19-14(35)7-15(12-3-5-13(34)6-4-12)50-28(19)30(27(29)46)53-32-26(45)24(43)21(40)16(51-32)10-48-18(38)9-33(2,47)8-17(36)37/h3-7,11,16,20-21,23-26,31-32,34,39-47H,8-10H2,1-2H3,(H,36,37)/t11-,16+,20-,21+,23+,24-,25+,26+,31-,32-,33-/m0/s1

> <INCHI_KEY>
CFZLCLAXQBWEHQ-LJNKWJCLSA-N

> <FORMULA>
C33H38O20

> <MOLECULAR_WEIGHT>
754.647

> <EXACT_MASS>
754.195643624

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
71.50050435173533

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-5-{[(2R,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-8-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid

> <JCHEM_LOGP>
-1.4734378459999986

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.348118096227445

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.752058118947737

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6768328837277098

> <JCHEM_POLAR_SURFACE_AREA>
329.12

> <JCHEM_REFRACTIVITY>
170.26630000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-5-{[(2R,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-8-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.232   0.206   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -8.772   2.874   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -9.336   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -12.003   0.770   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0     -10.669   3.080   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   52                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   48                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   46                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   32                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   30                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   26                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   13   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   11   31                                                  
CONECT   31   30                                                            
CONECT   32    9   33   45                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   42                                                  
CONECT   35   34   36   41                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   35                                                       
CONECT   42   34   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   32   46                                                  
CONECT   46   45    6   47                                                  
CONECT   47   46                                                            
CONECT   48    4   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50    2   53                                                  
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  114    0
END

View in JSmol

Synonyms

Value	Source
(3S)-5-{[(2R,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-8-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoate	Generator

Chemical Formula

C₃₃H₃₈O₂₀

Average Mass

754.6470 Da

Monoisotopic Mass

754.19564 Da

IUPAC Name

Traditional Name

(3S)-5-{[(2R,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-8-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](OC2=C(O)C(O[C@@H]3O[C@H](COC(=O)C[C@@](C)(O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]3O)=C3OC(=CC(=O)C3=C2O)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C33H38O20/c1-11-20(39)23(42)25(44)31(49-11)52-29-22(41)19-14(35)7-15(12-3-5-13(34)6-4-12)50-28(19)30(27(29)46)53-32-26(45)24(43)21(40)16(51-32)10-48-18(38)9-33(2,47)8-17(36)37/h3-7,11,16,20-21,23-26,31-32,34,39-47H,8-10H2,1-2H3,(H,36,37)/t11-,16+,20-,21+,23+,24-,25+,26+,31-,32-,33-/m0/s1

InChI Key

CFZLCLAXQBWEHQ-LJNKWJCLSA-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
Glycyrrhiza eurycarpa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-8-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C8-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-8-O-glycosides

Alternative Parents

Substituents

Flavonoid-8-o-glycoside
Saccharolipid
Flavone
Hydroxyflavonoid
4'-hydroxyflavonoid
7-hydroxyflavonoid
5-hydroxyflavonoid
Phenolic glycoside
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Fatty acid ester
Pyranone
Phenol
1-hydroxy-2-unsubstituted benzenoid
Pyran
Benzenoid
Dicarboxylic acid or derivatives
Oxane
Fatty acyl
Monocyclic benzene moiety
Monosaccharide
Heteroaromatic compound
Vinylogous acid
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Acetal
Polyol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Alcohol
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	-1.5	ChemAxon
pKa (Strongest Acidic)	3.75	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	329.12 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	170.27 m³·mol⁻¹	ChemAxon
Polarizability	71.5 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

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

163031399

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s)-5-{[(2r,3s,4s,5r,6s)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-8-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid (NP0195932)

MOL for NP0195932 ((3s)-5-{[(2r,3s,4s,5r,6s)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-8-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid)

3D MOL for NP0195932 ((3s)-5-{[(2r,3s,4s,5r,6s)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-8-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid)

3D SDF for NP0195932 ((3s)-5-{[(2r,3s,4s,5r,6s)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-8-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid)

3D-SDF for NP0195932 ((3s)-5-{[(2r,3s,4s,5r,6s)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-8-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid)

PDB for NP0195932 ((3s)-5-{[(2r,3s,4s,5r,6s)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-8-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid)

3D PDB for NP0195932 ((3s)-5-{[(2r,3s,4s,5r,6s)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-8-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid)

SMILES for NP0195932 ((3s)-5-{[(2r,3s,4s,5r,6s)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-8-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid)

INCHI for NP0195932 ((3s)-5-{[(2r,3s,4s,5r,6s)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-8-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid)

Structure for NP0195932 ((3s)-5-{[(2r,3s,4s,5r,6s)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-8-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid)

3D Structure for NP0195932 ((3s)-5-{[(2r,3s,4s,5r,6s)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-8-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid)