NP-MRD: Showing NP-Card for [(2r,3s,4s,5r,6s)-6-{[(2s,3r,4r,5r,6s)-2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate (NP0329698)

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Record Information

Version

2.0

Created at

2022-09-12 14:19:24 UTC

Updated at

2022-09-12 14:19:25 UTC

NP-MRD ID

NP0329698

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3s,4s,5r,6s)-6-{[(2s,3r,4r,5r,6s)-2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Description

Quercetin 3-O-alpha-(6'''-caffeoylglucosyl-beta-1,2-rhamnoside) 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. Quercetin 3-O-alpha-(6'''-caffeoylglucosyl-beta-1,2-rhamnoside) is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. [(2r,3s,4s,5r,6s)-6-{[(2s,3r,4r,5r,6s)-2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate is found in Sedum sarmentosum. It was first documented in 2004 (PMID: 15577228). Based on a literature review very few articles have been published on quercetin 3-O-alpha-(6'''-caffeoylglucosyl-beta-1,2-rhamnoside).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122216192D          

 55 60  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 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
   -0.7145    2.0625    0.0000 O   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
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  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  9 10  1  0  0  0  0
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  8 15  1  0  0  0  0
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 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  2  0  0  0  0
  4 27  1  0  0  0  0
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 29 28  1  6  0  0  0
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 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
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 37 38  1  0  0  0  0
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 52 53  1  1  0  0  0
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  2 54  1  0  0  0  0
 54 55  1  6  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309122216192D          

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   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    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
  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
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  8 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  2  0  0  0  0
  4 27  1  0  0  0  0
 27 28  1  1  0  0  0
 29 28  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 38 45  1  0  0  0  0
 31 46  1  0  0  0  0
 46 47  1  1  0  0  0
 46 48  1  0  0  0  0
 48 49  1  6  0  0  0
 48 50  1  0  0  0  0
 29 50  1  0  0  0  0
 50 51  1  1  0  0  0
 27 52  1  0  0  0  0
 52 53  1  1  0  0  0
 52 54  1  0  0  0  0
  2 54  1  0  0  0  0
 54 55  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0329698

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C(O)=C2)[C@H](O[C@@H]2O[C@H](COC(=O)\C=C\C3=CC=C(O)C(O)=C3)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H36O19/c1-13-26(44)30(48)34(55-35-31(49)29(47)27(45)23(53-35)12-50-24(43)7-3-14-2-5-17(38)19(40)8-14)36(51-13)54-33-28(46)25-21(42)10-16(37)11-22(25)52-32(33)15-4-6-18(39)20(41)9-15/h2-11,13,23,26-27,29-31,34-42,44-45,47-49H,12H2,1H3/b7-3+/t13-,23+,26-,27+,29-,30+,31+,34+,35-,36-/m0/s1

> <INCHI_KEY>
YFERBGPVRSLDSL-GVZNLTFMSA-N

> <FORMULA>
C36H36O19

> <MOLECULAR_WEIGHT>
772.665

> <EXACT_MASS>
772.185078939

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
73.02913775346687

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4R,5R,6S)-2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
1.557999099666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.853574567591856

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.371771971535162

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6837241484820638

> <JCHEM_POLAR_SURFACE_AREA>
312.04999999999995

> <JCHEM_REFRACTIVITY>
183.6746

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4R,5R,6S)-2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <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       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  C   UNK     0       0.000   0.000   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      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.001   2.310   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  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -13.337 -16.940   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -13.337 -13.860   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   54                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   27                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   25                                                  
CONECT    7    6    8   16                                                  
CONECT    8    7    9   15                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    8                                                       
CONECT   16    7   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   17   25                                                  
CONECT   25   24    6   26                                                  
CONECT   26   25                                                            
CONECT   27    4   28   52                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   50                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   46                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   45                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   38                                                       
CONECT   46   31   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   29   51                                                  
CONECT   51   50                                                            
CONECT   52   27   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52    2   55                                                  
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

View in JSmol

Synonyms

Value	Source
Quercetin 3-O-a-(6'''-caffeoylglucosyl-b-1,2-rhamnoside)	Generator
Quercetin 3-O-α-(6'''-caffeoylglucosyl-β-1,2-rhamnoside)	Generator

Chemical Formula

C₃₆H₃₆O₁₉

Average Mass

772.6650 Da

Monoisotopic Mass

772.18508 Da

IUPAC Name

[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4R,5R,6S)-2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Traditional Name

[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4R,5R,6S)-2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C(O)=C2)[C@H](O[C@@H]2O[C@H](COC(=O)\C=C\C3=CC=C(O)C(O)=C3)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C36H36O19/c1-13-26(44)30(48)34(55-35-31(49)29(47)27(45)23(53-35)12-50-24(43)7-3-14-2-5-17(38)19(40)8-14)36(51-13)54-33-28(46)25-21(42)10-16(37)11-22(25)52-32(33)15-4-6-18(39)20(41)9-15/h2-11,13,23,26-27,29-31,34-42,44-45,47-49H,12H2,1H3/b7-3+/t13-,23+,26-,27+,29-,30+,31+,34+,35-,36-/m0/s1

InChI Key

YFERBGPVRSLDSL-GVZNLTFMSA-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
Sedum sarmentosum	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
Flavone
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Coumaric acid or derivatives
Cinnamic acid ester
Cinnamic acid or derivatives
Hydroxycinnamic acid or derivatives
Chromone
Glycosyl compound
Disaccharide
O-glycosyl compound
Benzopyran
1-benzopyran
Styrene
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Pyranone
Monocyclic benzene moiety
Oxane
Fatty acyl
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Monocarboxylic acid or derivatives
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

disaccharide derivative (CHEBI:66284 )
cinnamate ester (CHEBI:66284 )
quercetin O-glycoside (CHEBI:66284 )

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	1.56	ChemAxon
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	312.05 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	183.67 m³·mol⁻¹	ChemAxon
Polarizability	73.03 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

9449282

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11274280

PDB ID

Not Available

ChEBI ID

66284

Good Scents ID

Not Available

References

General References

Oh H, Kang DG, Kwon JW, Kwon TO, Lee SY, Lee DB, Lee HS: Isolation of angiotensin converting enzyme (ACE) inhibitory flavonoids from Sedum sarmentosum. Biol Pharm Bull. 2004 Dec;27(12):2035-7. doi: 10.1248/bpb.27.2035. [PubMed:15577228 ]
LOTUS database [Link]

Showing NP-Card for [(2r,3s,4s,5r,6s)-6-{[(2s,3r,4r,5r,6s)-2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate (NP0329698)

MOL for NP0329698 ([(2r,3s,4s,5r,6s)-6-{[(2s,3r,4r,5r,6s)-2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D MOL for NP0329698 ([(2r,3s,4s,5r,6s)-6-{[(2s,3r,4r,5r,6s)-2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D SDF for NP0329698 ([(2r,3s,4s,5r,6s)-6-{[(2s,3r,4r,5r,6s)-2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D-SDF for NP0329698 ([(2r,3s,4s,5r,6s)-6-{[(2s,3r,4r,5r,6s)-2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

PDB for NP0329698 ([(2r,3s,4s,5r,6s)-6-{[(2s,3r,4r,5r,6s)-2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D PDB for NP0329698 ([(2r,3s,4s,5r,6s)-6-{[(2s,3r,4r,5r,6s)-2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

SMILES for NP0329698 ([(2r,3s,4s,5r,6s)-6-{[(2s,3r,4r,5r,6s)-2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

INCHI for NP0329698 ([(2r,3s,4s,5r,6s)-6-{[(2s,3r,4r,5r,6s)-2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

Structure for NP0329698 ([(2r,3s,4s,5r,6s)-6-{[(2s,3r,4r,5r,6s)-2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D Structure for NP0329698 ([(2r,3s,4s,5r,6s)-6-{[(2s,3r,4r,5r,6s)-2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)