NP-MRD: Showing NP-Card for 4-methyl-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3h-2-benzofuran-1-one (NP0266217)

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Record Information

Version

2.0

Created at

2022-09-08 10:28:40 UTC

Updated at

2022-09-08 10:28:40 UTC

NP-MRD ID

NP0266217

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-methyl-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3h-2-benzofuran-1-one

Description

4-Methyl-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1,3-dihydro-2-benzofuran-1-one belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 4-methyl-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3h-2-benzofuran-1-one is found in Quillaja saponaria. Based on a literature review very few articles have been published on 4-methyl-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1,3-dihydro-2-benzofuran-1-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082212282D          

 32 35  0  0  1  0            999 V2000
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9934   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7079   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7079   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9934   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5645   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5645   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1368   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  1  0  0  0
  9 21  1  0  0  0  0
 21 22  1  6  0  0  0
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 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
  7 25  1  0  0  0  0
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  5 27  1  0  0  0  0
 27 28  2  0  0  0  0
  2 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  END

     RDKit          3D

 58 61  0  0  0  0  0  0  0  0999 V2000
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   -3.8115    2.6941    0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9523    1.0431    0.2277 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9271    1.7611    0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1581    0.9432    1.2033 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3019    1.4383    0.6141 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8504   -0.4877    0.7547 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5063   -0.4134   -0.5946 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5934   -0.8964    1.5059 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7685   -0.6259    2.8691 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9110   -1.3823   -1.8179 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4139   -2.4681   -2.5730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2752   -0.8575   -2.6006 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4492    0.4702   -2.2603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4251   -1.7417   -2.2508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0843   -3.0492   -2.5312 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3532   -2.5831   -0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636   -2.8157   -0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9543    0.0780    0.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4101   -1.4091    1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8181    0.3551    1.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5428    2.3067    1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2581    2.5725    0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2291    0.8941    2.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0903    1.1778    1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6959   -1.1693    0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2827   -0.6800   -1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233   -1.9608    1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1841    0.1323    3.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7213   -0.6168   -1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4006   -3.3062   -2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0490   -0.9898   -3.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6848    1.0090   -3.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3143   -1.4292   -2.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784   -3.6214   -2.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5604    0.7519    0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9547    0.7953    2.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  1  0
 31 32  2  0
 28  2  1  0
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 23 53  1  6
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 25 55  1  6
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 29 57  1  0
 29 58  1  0
M  END


  Mrv1652309082212282D          

 32 35  0  0  1  0            999 V2000
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9934   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7079   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7079   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9934   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5645   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5645   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1368   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 12 19  1  0  0  0  0
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 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
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  5 27  1  0  0  0  0
 27 28  2  0  0  0  0
  2 28  1  0  0  0  0
 28 29  1  0  0  0  0
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 31 32  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0266217

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC=C(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C2=C1COC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O12/c1-7-2-3-10(12-8(7)4-28-18(12)27)31-20-17(26)15(24)14(23)11(32-20)6-30-19-16(25)13(22)9(21)5-29-19/h2-3,9,11,13-17,19-26H,4-6H2,1H3/t9-,11+,13-,14+,15-,16+,17+,19-,20+/m0/s1

> <INCHI_KEY>
QSTWATBAAMDBSL-HJJNKJRKSA-N

> <FORMULA>
C20H26O12

> <MOLECULAR_WEIGHT>
458.416

> <EXACT_MASS>
458.142426277

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
43.70010540114066

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1,3-dihydro-2-benzofuran-1-one

> <JCHEM_LOGP>
-1.6707626480000002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.436876640220376

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.913896884639561

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580404084756

> <JCHEM_POLAR_SURFACE_AREA>
184.6

> <JCHEM_REFRACTIVITY>
102.2552

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3H-2-benzofuran-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       6.121   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.121  -2.310   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       7.454  -3.080   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.454  -4.620   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.788  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.788  -6.930   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.454  -7.700   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.454  -9.240   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.788 -10.010   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.788 -11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.454 -12.320   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.454 -13.860   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.121 -11.550   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.787 -12.320   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.121 -10.010   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.787  -9.240   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.122  -4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      11.455  -5.390   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.122  -3.080   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      11.455  -2.310   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.788  -2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.788  -0.770   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.417   0.770   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.846  -1.941   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   28                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   27                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   25                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   21                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   12   20                                                  
CONECT   20   19                                                            
CONECT   21    9   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23    7   26                                                  
CONECT   26   25                                                            
CONECT   27    5   28   31                                                  
CONECT   28   27    2   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   27   32                                                  
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₆O₁₂

Average Mass

458.4160 Da

Monoisotopic Mass

458.14243 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1=CC=C(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C2=C1COC2=O

InChI Identifier

InChI=1S/C20H26O12/c1-7-2-3-10(12-8(7)4-28-18(12)27)31-20-17(26)15(24)14(23)11(32-20)6-30-19-16(25)13(22)9(21)5-29-19/h2-3,9,11,13-17,19-26H,4-6H2,1H3/t9-,11+,13-,14+,15-,16+,17+,19-,20+/m0/s1

InChI Key

QSTWATBAAMDBSL-HJJNKJRKSA-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
Quillaja saponaria	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Disaccharide
O-glycosyl compound
Phthalide
Isobenzofuranone
Isocoumaran
Benzenoid
Oxane
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
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

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

162979832

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-methyl-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3h-2-benzofuran-1-one (NP0266217)

MOL for NP0266217 (4-methyl-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3h-2-benzofuran-1-one)

3D MOL for NP0266217 (4-methyl-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3h-2-benzofuran-1-one)

3D SDF for NP0266217 (4-methyl-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3h-2-benzofuran-1-one)

3D-SDF for NP0266217 (4-methyl-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3h-2-benzofuran-1-one)

PDB for NP0266217 (4-methyl-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3h-2-benzofuran-1-one)

3D PDB for NP0266217 (4-methyl-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3h-2-benzofuran-1-one)

SMILES for NP0266217 (4-methyl-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3h-2-benzofuran-1-one)

INCHI for NP0266217 (4-methyl-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3h-2-benzofuran-1-one)

Structure for NP0266217 (4-methyl-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3h-2-benzofuran-1-one)

3D Structure for NP0266217 (4-methyl-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3h-2-benzofuran-1-one)