NP-MRD: Showing NP-Card for multifidol glucoside (NP0255359)

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Record Information

Version

2.0

Created at

2022-09-07 19:49:50 UTC

Updated at

2022-09-07 19:49:50 UTC

NP-MRD ID

NP0255359

Secondary Accession Numbers

None

Natural Product Identification

Common Name

multifidol glucoside

Description

Multifidol glucoside 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. Multifidol glucoside 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. multifidol glucoside is found in Acacia mearnsii, Jatropha multifida and Phyllanthus emblica. multifidol glucoside was first documented in 2005 (PMID: 16252923). Based on a literature review a small amount of articles have been published on multifidol glucoside.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072221492D          

 26 27  0  0  1  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  2  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
   -0.7145   -0.4125    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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    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
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  2  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
   -3.5724   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 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  2  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  1  0  0  0
M  END

     RDKit          3D

 50 51  0  0  0  0  0  0  0  0999 V2000
   -3.1001    2.7750    0.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8221    2.1247    0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0828    1.4575   -1.1445 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6048    2.4915   -2.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8888    0.2499   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1040    0.3482   -1.5873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4507   -1.0357   -0.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3623   -2.1083   -0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6708   -1.8557   -1.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9795   -3.3467   -0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6999   -3.6117    0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3166   -4.8919    0.6346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8014   -2.5752    0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1624   -1.2884   -0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1974   -0.3232   -0.2050 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1192   -0.3234    0.1472 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4399    0.5901    1.1653 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5954    0.1910    1.7638 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2026    1.4138    2.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4758    2.4247    1.5465 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5997   -0.4695    0.8834 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6713   -1.8552    1.1677 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4241   -0.3014   -0.5715 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3802    0.5983   -1.1005 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458    0.1160   -1.0067 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6473   -0.4763   -2.1940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1867    3.8072    0.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0190    2.8954    1.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9745    2.1708    0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1210    2.9590   -0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4517    1.5069    0.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0654    1.1900   -1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0691    2.0149   -3.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7974    3.2023   -2.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3770    3.0754   -1.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3247   -2.6240   -1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6806   -4.1786   -0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047   -5.1428    1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2116   -2.7602    0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5040   -1.2964    0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3346   -0.5106    2.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    1.0681    2.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5476    1.8134    3.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444    2.3190    1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6064   -0.0753    1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792   -2.2024    0.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317   -1.2639   -1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2340    0.3332   -0.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0380    1.2212   -1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8436    0.1594   -2.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14  7  1  0
 25 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  6
  4 33  1  0
  4 34  1  0
  4 35  1  0
  9 36  1  0
 10 37  1  0
 12 38  1  0
 13 39  1  0
 16 40  1  1
 18 41  1  1
 19 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  1
 22 46  1  0
 23 47  1  6
 24 48  1  0
 25 49  1  6
 26 50  1  0
M  END


  Mrv1652309072221492D          

 26 27  0  0  1  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  2  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
   -0.7145   -0.4125    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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    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
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  2  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
   -3.5724   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 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  2  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0255359

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)C(=O)C1=C(O)C=C(O)C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O9/c1-3-7(2)13(21)12-9(20)4-8(19)5-10(12)25-17-16(24)15(23)14(22)11(6-18)26-17/h4-5,7,11,14-20,22-24H,3,6H2,1-2H3/t7-,11+,14+,15-,16+,17+/m0/s1

> <INCHI_KEY>
MMJKSUJYDHTZJV-WVSKRKQGSA-N

> <FORMULA>
C17H24O9

> <MOLECULAR_WEIGHT>
372.37

> <EXACT_MASS>
372.142032353

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
36.78419926935841

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-(2,4-dihydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2-methylbutan-1-one

> <JCHEM_LOGP>
0.6902200666666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.838266748135382

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.8709757452747064

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092346304833

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
88.35030000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-(2,4-dihydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2-methylbutan-1-one

> <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       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667  -3.080   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  -3.080   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   14                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13    7   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   16   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₂₄O₉

Average Mass

372.3700 Da

Monoisotopic Mass

372.14203 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC[C@H](C)C(=O)C1=C(O)C=C(O)C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C17H24O9/c1-3-7(2)13(21)12-9(20)4-8(19)5-10(12)25-17-16(24)15(23)14(22)11(6-18)26-17/h4-5,7,11,14-20,22-24H,3,6H2,1-2H3/t7-,11+,14+,15-,16+,17+/m0/s1

InChI Key

MMJKSUJYDHTZJV-WVSKRKQGSA-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
Acacia mearnsii	LOTUS Database	35616633
Jatropha multifida	LOTUS Database	35616633
Phyllanthus emblica	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
Alkyl-phenylketone
Hexose monosaccharide
Butyrophenone
O-glycosyl compound
Phenylketone
Phenylpropane
Phenoxy compound
Benzoyl
Phenol ether
Aryl alkyl ketone
Aryl ketone
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Monosaccharide
Oxane
Benzenoid
Vinylogous acid
Ketone
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

beta-D-glucoside (CHEBI:68339 )
monosaccharide derivative (CHEBI:68339 )
resorcinols (CHEBI:68339 )
butanone (CHEBI:68339 )

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

C00033227

Chemspider ID

29368021

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14412552

PDB ID

Not Available

ChEBI ID

68339

Good Scents ID

Not Available

References

General References

Bohr G, Gerhauser C, Knauft J, Zapp J, Becker H: Anti-inflammatory acylphloroglucinol derivatives from Hops (Humulus lupulus). J Nat Prod. 2005 Oct;68(10):1545-8. doi: 10.1021/np050164z. [PubMed:16252923 ]
LOTUS database [Link]

Showing NP-Card for multifidol glucoside (NP0255359)

MOL for NP0255359 (multifidol glucoside)

3D MOL for NP0255359 (multifidol glucoside)

3D SDF for NP0255359 (multifidol glucoside)

3D-SDF for NP0255359 (multifidol glucoside)

PDB for NP0255359 (multifidol glucoside)

3D PDB for NP0255359 (multifidol glucoside)

SMILES for NP0255359 (multifidol glucoside)

INCHI for NP0255359 (multifidol glucoside)

Structure for NP0255359 (multifidol glucoside)

3D Structure for NP0255359 (multifidol glucoside)