NP-MRD: Showing NP-Card for [(2r,3s,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl benzoate (NP0243810)

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Record Information

Version

2.0

Created at

2022-09-07 04:26:34 UTC

Updated at

2022-09-07 04:26:34 UTC

NP-MRD ID

NP0243810

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3s,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl benzoate

Description

Quercetin 3-rutinoside-7-(6''-benzoylglucoside) belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Thus, quercetin 3-rutinoside-7-(6''-benzoylglucoside) is considered to be a flavonoid. [(2r,3s,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl benzoate is found in Psydrax dicoccos. Based on a literature review very few articles have been published on Quercetin 3-rutinoside-7-(6''-benzoylglucoside).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072206262D          

 62 68  0  0  1  0            999 V2000
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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  1  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
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   -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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    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 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    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
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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  1  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  2  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
    3.5724   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 13 20  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  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
 33 38  1  0  0  0  0
 28 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 26 43  1  0  0  0  0
 43 44  1  1  0  0  0
 24 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 22 48  1  0  0  0  0
 48 49  1  0  0  0  0
 11 49  1  0  0  0  0
 49 50  2  0  0  0  0
  9 51  1  0  0  0  0
 51 52  1  1  0  0  0
 51 53  1  0  0  0  0
 53 54  1  6  0  0  0
 53 55  1  0  0  0  0
  7 55  1  0  0  0  0
 55 56  1  1  0  0  0
  4 57  1  0  0  0  0
 57 58  1  6  0  0  0
 57 59  1  0  0  0  0
 59 60  1  6  0  0  0
 59 61  1  0  0  0  0
  2 61  1  0  0  0  0
 61 62  1  1  0  0  0
M  END

     RDKit          3D

106112  0  0  0  0  0  0  0  0999 V2000
   -5.6953   -3.4556   -1.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8374   -2.6756   -0.9394 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9176   -2.8844    0.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6662   -1.8656    1.0091 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2485   -0.6673    0.4879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9749    0.3351    1.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8872    0.0861    2.3713 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6611   -0.1468    1.8617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7883    0.8735    1.6517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3691    0.9331    0.3033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0581    1.0095   -0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    2.1477   -0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0827    3.4436   -0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2920    4.5665   -0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8322    5.8071   -0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1986    5.9513   -0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2332   -1.0106   -0.6714 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.1217    1.0644    1.5616 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1777   -1.5496    0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4678   -2.0206    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4305   -1.3652    0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0945   -0.2587    1.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8027    0.1877    1.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0789   -2.4956   -0.0528 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5402    0.5769    4.6478 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4696   -3.3976    1.0842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2390   -2.2082   -0.9136 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.4746   -2.8074   -1.2195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1668   -3.0431   -1.5515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2015   -2.7464   -2.9335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0461   -4.2985   -2.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0599   -2.8024   -2.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7610    1.2476    0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1614   -0.8948    2.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0880    0.9486   -0.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7717   -2.8913   -0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309072206262D          

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M  END
> <DATABASE_ID>
NP0243810

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O[C@@H]5O[C@H](COC(=O)C6=CC=CC=C6)[C@@H](O)[C@H](O)[C@H]5O)=CC(O)=C4C3=O)C3=CC=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H44O22/c1-14-25(44)29(48)32(51)38(57-14)56-13-23-27(46)31(50)34(53)40(61-23)62-36-28(47)24-20(43)10-17(11-21(24)59-35(36)16-7-8-18(41)19(42)9-16)58-39-33(52)30(49)26(45)22(60-39)12-55-37(54)15-5-3-2-4-6-15/h2-11,14,22-23,25-27,29-34,38-46,48-53H,12-13H2,1H3/t14-,22+,23+,25-,26+,27+,29+,30-,31-,32+,33+,34+,38+,39+,40-/m0/s1

> <INCHI_KEY>
YSNYMPOATIYVGO-NBKOQQRHSA-N

> <FORMULA>
C40H44O22

> <MOLECULAR_WEIGHT>
876.77

> <EXACT_MASS>
876.232423057

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
82.8791253601657

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl benzoate

> <JCHEM_LOGP>
-0.6415292196666663

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.570193882257787

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.083795369483571

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789566937010827

> <JCHEM_POLAR_SURFACE_AREA>
350.74000000000007

> <JCHEM_REFRACTIVITY>
202.11150000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.000  -3.080   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  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.669  -0.000   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      14.670  -0.770   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      16.004  -0.000   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      16.004   1.540   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.672  -0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   61                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   57                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   55                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   51                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   49                                                  
CONECT   12   11   13   21                                                  
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   13                                                       
CONECT   21   12   22                                                       
CONECT   22   21   23   48                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   45                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   43                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   39                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39   28   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   26   44                                                  
CONECT   44   43                                                            
CONECT   45   24   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   22   49                                                  
CONECT   49   48   11   50                                                  
CONECT   50   49                                                            
CONECT   51    9   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53    7   56                                                  
CONECT   56   55                                                            
CONECT   57    4   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59    2   62                                                  
CONECT   62   61                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  136    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₄O₂₂

Average Mass

876.7700 Da

Monoisotopic Mass

876.23242 Da

IUPAC Name

[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl benzoate

Traditional Name

[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl benzoate

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O[C@@H]5O[C@H](COC(=O)C6=CC=CC=C6)[C@@H](O)[C@H](O)[C@H]5O)=CC(O)=C4C3=O)C3=CC=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C40H44O22/c1-14-25(44)29(48)32(51)38(57-14)56-13-23-27(46)31(50)34(53)40(61-23)62-36-28(47)24-20(43)10-17(11-21(24)59-35(36)16-7-8-18(41)19(42)9-16)58-39-33(52)30(49)26(45)22(60-39)12-55-37(54)15-5-3-2-4-6-15/h2-11,14,22-23,25-27,29-34,38-46,48-53H,12-13H2,1H3/t14-,22+,23+,25-,26+,27+,29+,30-,31-,32+,33+,34+,38+,39+,40-/m0/s1

InChI Key

YSNYMPOATIYVGO-NBKOQQRHSA-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
Canthium dicoccum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
Flavonoid-3-o-glycoside
Hydroxyflavonoid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Phenolic glycoside
O-glycosyl compound
Glycosyl compound
Chromone
Disaccharide
Benzoate ester
Benzopyran
1-benzopyran
Benzoic acid or derivatives
Benzoyl
Catechol
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Polyol
Acetal
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
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	-0.64	ChemAxon
pKa (Strongest Acidic)	7.08	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	350.74 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	202.11 m³·mol⁻¹	ChemAxon
Polarizability	82.88 Å³	ChemAxon
Number of Rings	7	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

C00013885

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

163086274

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2r,3s,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl benzoate (NP0243810)

MOL for NP0243810 ([(2r,3s,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl benzoate)

3D MOL for NP0243810 ([(2r,3s,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl benzoate)

3D SDF for NP0243810 ([(2r,3s,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl benzoate)

3D-SDF for NP0243810 ([(2r,3s,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl benzoate)

PDB for NP0243810 ([(2r,3s,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl benzoate)

3D PDB for NP0243810 ([(2r,3s,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl benzoate)

SMILES for NP0243810 ([(2r,3s,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl benzoate)

INCHI for NP0243810 ([(2r,3s,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl benzoate)

Structure for NP0243810 ([(2r,3s,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl benzoate)

3D Structure for NP0243810 ([(2r,3s,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl benzoate)