NP-MRD: Showing NP-Card for 2'-beta-D-glucopyranosyloxybenzyl 6-alpha-L-rhamnopyranosyloxy-2,3-dihydr+ (NP0043031)

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Record Information

Version

1.0

Created at

2021-06-21 00:32:48 UTC

Updated at

2021-06-30 00:18:29 UTC

NP-MRD ID

NP0043031

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2'-beta-D-glucopyranosyloxybenzyl 6-alpha-L-rhamnopyranosyloxy-2,3-dihydr+

Provided By

JEOL Database JEOL Logo

Description

CHEMBL3092706 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. 2'-beta-D-glucopyranosyloxybenzyl 6-alpha-L-rhamnopyranosyloxy-2,3-dihydr+ is found in Disporum viridescens. It was first documented in 2013 (Cho, N., et al.). Based on a literature review very few articles have been published on CHEMBL3092706.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102323D          

 73 76  0  0  0  0            999 V2000
   -4.9625   -1.8284   -3.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4904   -2.0092   -3.4755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3177   -1.5558   -4.8278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414   -1.5956   -5.2674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1368   -0.7654   -4.4335 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1371   -0.4368   -4.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6102   -0.5341   -6.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -0.1212   -6.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7186    0.4111   -5.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747    0.8284   -5.7980 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702    0.5334   -4.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1592    1.1019   -3.2709 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863    0.0864   -3.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5785    0.1879   -2.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9768    1.0969   -1.6703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1522   -0.8817   -2.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2244   -3.6082    1.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136   -2.2336    1.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4541    0.0133    1.1541 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6315    0.6071    1.7178 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6370    0.4568    3.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8051    1.0406    3.7490 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7518    0.7219    5.2461 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6515   -0.6937    5.4256 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8420    2.5511    3.4972 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0303    3.1354    4.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7829    2.8193    1.9927 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6906    4.2365    1.7743 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4889   -3.0708   -5.2727 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.0922   -3.8863   -1.9576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6023   -2.4176   -3.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1657   -2.1226   -2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2581   -0.7812   -3.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9129   -1.3697   -2.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9071   -4.2883    1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0690   -1.8928    2.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259    0.1511    1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6931    0.5480    3.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8710    1.1715    5.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6484    1.0708    5.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8848   -0.9686    4.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9902    3.0415    3.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0514    4.0478    3.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7207    2.5093    1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    4.3342    0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6568    2.5631    1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8602    1.8831   -0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4483   -3.1768   -5.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1719   -3.4519   -6.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9123   -3.2335   -3.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6425   -5.3939   -4.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7518   -4.1281   -3.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6753   -4.7715   -1.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0  0  0  0
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  8  7  2  0  0  0  0
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  7  6  1  0  0  0  0
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  6 13  2  0  0  0  0
  4  3  1  0  0  0  0
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  3  2  1  0  0  0  0
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  9  8  1  0  0  0  0
  2 40  1  0  0  0  0
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  9 10  1  0  0  0  0
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 23 24  1  0  0  0  0
  6  5  1  0  0  0  0
 40 41  1  0  0  0  0
  2  1  1  0  0  0  0
 36 37  1  0  0  0  0
 27 28  1  0  0  0  0
 25 24  1  0  0  0  0
 37 69  1  0  0  0  0
 41 73  1  0  0  0  0
 40 72  1  6  0  0  0
  4 46  1  6  0  0  0
  1 42  1  0  0  0  0
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  1 44  1  0  0  0  0
  2 45  1  1  0  0  0
 36 68  1  6  0  0  0
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 31 63  1  0  0  0  0
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 33 65  1  0  0  0  0
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 29 61  1  0  0  0  0
  8 48  1  0  0  0  0
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 12 50  1  0  0  0  0
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 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 22 56  1  0  0  0  0
 21 55  1  0  0  0  0
 20 54  1  0  0  0  0
 19 53  1  0  0  0  0
M  END

     RDKit          3D

 73 76  0  0  0  0  0  0  0  0999 V2000
   -4.9625   -1.8284   -3.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4904   -2.0092   -3.4755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3177   -1.5558   -4.8278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414   -1.5956   -5.2674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1368   -0.7654   -4.4335 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1371   -0.4368   -4.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6102   -0.5341   -6.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -0.1212   -6.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7186    0.4111   -5.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747    0.8284   -5.7980 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9863    0.0864   -3.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5785    0.1879   -2.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9768    1.0969   -1.6703 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5108   -0.9434   -0.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2597   -4.1088    0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244   -3.6082    1.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136   -2.2336    1.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 20  1  0
 20 19  2  0
 19 18  1  0
 23 24  1  0
  6  5  1  0
 40 41  1  0
  2  1  1  0
 36 37  1  0
 27 28  1  0
 25 24  1  0
 37 69  1  0
 41 73  1  0
 40 72  1  6
  4 46  1  6
  1 42  1  0
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  1 44  1  0
  2 45  1  1
 36 68  1  6
 38 70  1  1
 39 71  1  0
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 31 63  1  0
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 35 67  1  0
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 29 61  1  0
  8 48  1  0
  7 47  1  0
 12 50  1  0
 10 49  1  0
 17 51  1  0
 17 52  1  0
 22 56  1  0
 21 55  1  0
 20 54  1  0
 19 53  1  0
M  END


  Mrv1652306212102323D          

 73 76  0  0  0  0            999 V2000
   -4.9625   -1.8284   -3.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4904   -2.0092   -3.4755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3177   -1.5558   -4.8278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414   -1.5956   -5.2674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1368   -0.7654   -4.4335 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1371   -0.4368   -4.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6102   -0.5341   -6.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -0.1212   -6.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7186    0.4111   -5.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747    0.8284   -5.7980 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702    0.5334   -4.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1592    1.1019   -3.2709 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863    0.0864   -3.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5785    0.1879   -2.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9768    1.0969   -1.6703 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4415   -1.3447    0.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4541    0.0133    1.1541 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6315    0.6071    1.7178 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6370    0.4568    3.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8051    1.0406    3.7490 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7518    0.7219    5.2461 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6515   -0.6937    5.4256 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8420    2.5511    3.4972 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0303    3.1354    4.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7829    2.8193    1.9927 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6906    4.2365    1.7743 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5935    2.1056    1.3523 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6608    2.3214   -0.0667 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0922   -3.8863   -1.9576 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5259    0.1511    1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6484    1.0708    5.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
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 36  4  1  0  0  0  0
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 20 54  1  0  0  0  0
 19 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043031

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(O[H])C(C(=O)OC([H])([H])C2=C(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])=C([H])C([H])=C2[H])=C(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H32O15/c1-10-17(29)20(32)22(34)25(38-10)40-14-7-6-12(28)18(30)16(14)24(36)37-9-11-4-2-3-5-13(11)39-26-23(35)21(33)19(31)15(8-27)41-26/h2-7,10,15,17,19-23,25-35H,8-9H2,1H3/t10-,15+,17-,19+,20+,21-,22+,23+,25-,26+/m0/s1

> <INCHI_KEY>
NSGFPHVEJIMFID-YQYJXZTDSA-N

> <FORMULA>
C26H32O15

> <MOLECULAR_WEIGHT>
584.527

> <EXACT_MASS>
584.17412033

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
56.616469678031685

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.54

> <JCHEM_LOGP>
-0.3522916093333335

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.863879003301815

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.530048090650576

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6122003633056634

> <JCHEM_POLAR_SURFACE_AREA>
245.28999999999996

> <JCHEM_REFRACTIVITY>
133.36460000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.05e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 76  0  0  0  0  0  0  0  0999 V2000
   -4.9625   -1.8284   -3.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4904   -2.0092   -3.4755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3177   -1.5558   -4.8278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414   -1.5956   -5.2674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1368   -0.7654   -4.4335 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1371   -0.4368   -4.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6102   -0.5341   -6.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -0.1212   -6.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7186    0.4111   -5.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747    0.8284   -5.7980 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702    0.5334   -4.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1592    1.1019   -3.2709 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4889   -3.0708   -5.2727 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.0922   -3.8863   -1.9576 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5924    0.0523   -0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3752   -3.6381   -0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1894   -5.1783    0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9071   -4.2883    1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0690   -1.8928    2.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259    0.1511    1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6931    0.5480    3.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8710    1.1715    5.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6484    1.0708    5.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8848   -0.9686    4.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9902    3.0415    3.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0514    4.0478    3.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7207    2.5093    1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    4.3342    0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6568    2.5631    1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8602    1.8831   -0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4483   -3.1768   -5.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1719   -3.4519   -6.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9123   -3.2335   -3.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6425   -5.3939   -4.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7518   -4.1281   -3.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6753   -4.7715   -1.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0
 32 33  1  0
 34 35  1  0
 38 39  1  0
 28 29  1  0
 40 38  1  0
  8  7  2  0
 38 36  1  0
  7  6  1  0
 36  4  1  0
  6 13  2  0
  4  3  1  0
 13 11  1  0
  3  2  1  0
 11  9  2  0
  9  8  1  0
  2 40  1  0
 13 14  1  0
  4  5  1  0
 14 16  1  0
 16 17  1  0
 11 12  1  0
  9 10  1  0
 14 15  2  0
 25 34  1  0
 34 32  1  0
 18 17  1  0
 32 30  1  0
 18 23  2  0
 30 27  1  0
 23 22  1  0
 27 26  1  0
 22 21  2  0
 26 25  1  0
 21 20  1  0
 20 19  2  0
 19 18  1  0
 23 24  1  0
  6  5  1  0
 40 41  1  0
  2  1  1  0
 36 37  1  0
 27 28  1  0
 25 24  1  0
 37 69  1  0
 41 73  1  0
 40 72  1  6
  4 46  1  6
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  1
 36 68  1  6
 38 70  1  1
 39 71  1  0
 25 57  1  6
 30 62  1  1
 31 63  1  0
 32 64  1  6
 33 65  1  0
 34 66  1  1
 35 67  1  0
 28 59  1  0
 28 60  1  0
 27 58  1  6
 29 61  1  0
  8 48  1  0
  7 47  1  0
 12 50  1  0
 10 49  1  0
 17 51  1  0
 17 52  1  0
 22 56  1  0
 21 55  1  0
 20 54  1  0
 19 53  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.963  -1.828  -3.118  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.490  -2.009  -3.475  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.318  -1.556  -4.828  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.941  -1.596  -5.267  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.137  -0.765  -4.434  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.137  -0.437  -4.808  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.610  -0.534  -6.126  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.905  -0.121  -6.449  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.719   0.411  -5.463  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.975   0.828  -5.798  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.270   0.533  -4.152  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.159   1.102  -3.271  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.986   0.086  -3.807  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.579   0.188  -2.388  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.977   1.097  -1.670  0.00  0.00           O+0
HETATM   16  O   UNK     0      -0.152  -0.882  -2.005  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.511  -0.943  -0.616  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.454  -1.848   0.111  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.379  -3.234  -0.115  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.260  -4.109   0.517  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.224  -3.608   1.383  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.314  -2.234   1.615  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.442  -1.345   0.977  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.454   0.013   1.154  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.632   0.607   1.718  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.637   0.457   3.142  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.805   1.041   3.749  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.752   0.722   5.246  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.652  -0.694   5.426  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.842   2.551   3.497  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.030   3.135   4.031  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.783   2.819   1.993  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.691   4.237   1.774  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.594   2.106   1.352  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.661   2.321  -0.067  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.489  -3.071  -5.273  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.280  -3.853  -6.193  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.641  -3.674  -3.874  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.365  -5.086  -3.904  0.00  0.00           O+0
HETATM   40  C   UNK     0      -3.059  -3.475  -3.327  0.00  0.00           C+0
HETATM   41  O   UNK     0      -3.092  -3.886  -1.958  0.00  0.00           O+0
HETATM   42  H   UNK     0      -5.602  -2.418  -3.785  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.166  -2.123  -2.084  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.258  -0.781  -3.246  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.913  -1.370  -2.797  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.984  -1.201  -6.288  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.002  -0.910  -6.940  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.271  -0.198  -7.470  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.360   1.162  -4.962  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.683   1.348  -2.448  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.518  -1.374  -0.559  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.592   0.052  -0.165  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.375  -3.638  -0.788  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.189  -5.178   0.336  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.907  -4.288   1.887  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.069  -1.893   2.316  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.526   0.151   1.270  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.693   0.548   3.331  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.871   1.172   5.716  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.648   1.071   5.766  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.885  -0.969   4.886  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.990   3.042   3.985  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.051   4.048   3.676  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.721   2.509   1.514  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.493   4.334   0.820  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.657   2.563   1.694  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.860   1.883  -0.440  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.448  -3.177  -5.594  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.172  -3.452  -6.222  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.912  -3.233  -3.187  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.643  -5.394  -4.792  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.752  -4.128  -3.872  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.675  -4.771  -1.942  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    3   40    1   45                                             
CONECT    3    4    2                                                       
CONECT    4   36    3    5   46                                             
CONECT    5    4    6                                                       
CONECT    6    7   13    5                                                  
CONECT    7    8    6   47                                                  
CONECT    8    7    9   48                                                  
CONECT    9   11    8   10                                                  
CONECT   10    9   49                                                       
CONECT   11   13    9   12                                                  
CONECT   12   11   50                                                       
CONECT   13    6   11   14                                                  
CONECT   14   13   16   15                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   51   52                                             
CONECT   18   17   23   19                                                  
CONECT   19   20   18   53                                                  
CONECT   20   21   19   54                                                  
CONECT   21   22   20   55                                                  
CONECT   22   23   21   56                                                  
CONECT   23   18   22   24                                                  
CONECT   24   23   25                                                       
CONECT   25   34   26   24   57                                             
CONECT   26   27   25                                                       
CONECT   27   30   26   28   58                                             
CONECT   28   29   27   59   60                                             
CONECT   29   28   61                                                       
CONECT   30   31   32   27   62                                             
CONECT   31   30   63                                                       
CONECT   32   33   34   30   64                                             
CONECT   33   32   65                                                       
CONECT   34   35   25   32   66                                             
CONECT   35   34   67                                                       
CONECT   36   38    4   37   68                                             
CONECT   37   36   69                                                       
CONECT   38   39   40   36   70                                             
CONECT   39   38   71                                                       
CONECT   40   38    2   41   72                                             
CONECT   41   40   73                                                       
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    2                                                            
CONECT   46    4                                                            
CONECT   47    7                                                            
CONECT   48    8                                                            
CONECT   49   10                                                            
CONECT   50   12                                                            
CONECT   51   17                                                            
CONECT   52   17                                                            
CONECT   53   19                                                            
CONECT   54   20                                                            
CONECT   55   21                                                            
CONECT   56   22                                                            
CONECT   57   25                                                            
CONECT   58   27                                                            
CONECT   59   28                                                            
CONECT   60   28                                                            
CONECT   61   29                                                            
CONECT   62   30                                                            
CONECT   63   31                                                            
CONECT   64   32                                                            
CONECT   65   33                                                            
CONECT   66   34                                                            
CONECT   67   35                                                            
CONECT   68   36                                                            
CONECT   69   37                                                            
CONECT   70   38                                                            
CONECT   71   39                                                            
CONECT   72   40                                                            
CONECT   73   41                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  152    0
END

RDKit          3D

73 76  0  0  0  0  0  0  0  0999 V2000
   -4.9625   -1.8284   -3.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4904   -2.0092   -3.4755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3177   -1.5558   -4.8278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414   -1.5956   -5.2674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1368   -0.7654   -4.4335 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1371   -0.4368   -4.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6102   -0.5341   -6.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -0.1212   -6.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7186    0.4111   -5.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747    0.8284   -5.7980 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702    0.5334   -4.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1592    1.1019   -3.2709 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863    0.0864   -3.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5785    0.1879   -2.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9768    1.0969   -1.6703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1522   -0.8817   -2.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5108   -0.9434   -0.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4540   -1.8481    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3787   -3.2344   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2597   -4.1088    0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244   -3.6082    1.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136   -2.2336    1.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4415   -1.3447    0.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4541    0.0133    1.1541 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6315    0.6071    1.7178 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6370    0.4568    3.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8051    1.0406    3.7490 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7518    0.7219    5.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515   -0.6937    5.4256 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8420    2.5511    3.4972 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0303    3.1354    4.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7829    2.8193    1.9927 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6906    4.2365    1.7743 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5935    2.1056    1.3523 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6608    2.3214   -0.0667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4889   -3.0708   -5.2727 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2798   -3.8528   -6.1928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6413   -3.6744   -3.8743 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3653   -5.0859   -3.9038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -3.4747   -3.3271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0922   -3.8863   -1.9576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6023   -2.4176   -3.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1657   -2.1226   -2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2581   -0.7812   -3.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9129   -1.3697   -2.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9835   -1.2012   -6.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0015   -0.9101   -6.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2711   -0.1978   -7.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3600    1.1616   -4.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6834    1.3480   -2.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178   -1.3739   -0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5924    0.0523   -0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3752   -3.6381   -0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1894   -5.1783    0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9071   -4.2883    1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0690   -1.8928    2.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259    0.1511    1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6931    0.5480    3.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8710    1.1715    5.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6484    1.0708    5.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8848   -0.9686    4.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9902    3.0415    3.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0514    4.0478    3.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7207    2.5093    1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    4.3342    0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6568    2.5631    1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8602    1.8831   -0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4483   -3.1768   -5.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1719   -3.4519   -6.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9123   -3.2335   -3.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6425   -5.3939   -4.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7518   -4.1281   -3.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6753   -4.7715   -1.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0
 32 33  1  0
 34 35  1  0
 38 39  1  0
 28 29  1  0
 40 38  1  0
  8  7  2  0
 38 36  1  0
  7  6  1  0
 36  4  1  0
  6 13  2  0
  4  3  1  0
 13 11  1  0
  3  2  1  0
 11  9  2  0
  9  8  1  0
  2 40  1  0
 13 14  1  0
  4  5  1  0
 14 16  1  0
 16 17  1  0
 11 12  1  0
  9 10  1  0
 14 15  2  0
 25 34  1  0
 34 32  1  0
 18 17  1  0
 32 30  1  0
 18 23  2  0
 30 27  1  0
 23 22  1  0
 27 26  1  0
 22 21  2  0
 26 25  1  0
 21 20  1  0
 20 19  2  0
 19 18  1  0
 23 24  1  0
  6  5  1  0
 40 41  1  0
  2  1  1  0
 36 37  1  0
 27 28  1  0
 25 24  1  0
 37 69  1  0
 41 73  1  0
 40 72  1  6
  4 46  1  6
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  1
 36 68  1  6
 38 70  1  1
 39 71  1  0
 25 57  1  6
 30 62  1  1
 31 63  1  0
 32 64  1  6
 33 65  1  0
 34 66  1  1
 35 67  1  0
 28 59  1  0
 28 60  1  0
 27 58  1  6
 29 61  1  0
  8 48  1  0
  7 47  1  0
 12 50  1  0
 10 49  1  0
 17 51  1  0
 17 52  1  0
 22 56  1  0
 21 55  1  0
 20 54  1  0
 19 53  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₂O₁₅

Average Mass

584.5270 Da

Monoisotopic Mass

584.17412 Da

IUPAC Name

(2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2,3-dihydroxy-6-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}benzoate

Traditional Name

(2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2,3-dihydroxy-6-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}benzoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C(O[H])C(C(=O)OC([H])([H])C2=C(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])=C([H])C([H])=C2[H])=C(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C26H32O15/c1-10-17(29)20(32)22(34)25(38-10)40-14-7-6-12(28)18(30)16(14)24(36)37-9-11-4-2-3-5-13(11)39-26-23(35)21(33)19(31)15(8-27)41-26/h2-7,10,15,17,19-23,25-35H,8-9H2,1H3/t10-,15+,17-,19+,20+,21-,22+,23+,25-,26+/m0/s1

InChI Key

NSGFPHVEJIMFID-YQYJXZTDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Disporum viridescens	JEOL database	Cho, N., et al, J. Nat. Prod. 76, 2291 (2013)

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
O-glycosyl compound
M-hydroxybenzoic acid ester
O-hydroxybenzoic acid ester
Benzyloxycarbonyl
Salicylic acid or derivatives
Benzoate ester
4-alkoxyphenol
Benzoic acid or derivatives
Benzoyl
Catechol
Phenoxy compound
Phenol ether
Sugar acid
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Oxane
Benzenoid
Monosaccharide
Monocyclic benzene moiety
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Monocarboxylic acid or derivatives
Primary alcohol
Organic oxide
Hydrocarbon derivative
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	-0.54	ALOGPS
logP	-0.35	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	9.53	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	245.29 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	133.36 m³·mol⁻¹	ChemAxon
Polarizability	56.62 Å³	ChemAxon
Number of Rings	4	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

31130282

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76309962

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cho, N., et al. (2013). Cho, N., et al, J. Nat. Prod. 76, 2291 (2013). J. Nat. Prod..

Showing NP-Card for 2'-beta-D-glucopyranosyloxybenzyl 6-alpha-L-rhamnopyranosyloxy-2,3-dihydr+ (NP0043031)

MOL for NP0043031 (2'-beta-D-glucopyranosyloxybenzyl 6-alpha-L-rhamnopyranosyloxy-2,3-dihydr+)

3D MOL for NP0043031 (2'-beta-D-glucopyranosyloxybenzyl 6-alpha-L-rhamnopyranosyloxy-2,3-dihydr+)

3D SDF for NP0043031 (2'-beta-D-glucopyranosyloxybenzyl 6-alpha-L-rhamnopyranosyloxy-2,3-dihydr+)

3D-SDF for NP0043031 (2'-beta-D-glucopyranosyloxybenzyl 6-alpha-L-rhamnopyranosyloxy-2,3-dihydr+)

PDB for NP0043031 (2'-beta-D-glucopyranosyloxybenzyl 6-alpha-L-rhamnopyranosyloxy-2,3-dihydr+)

3D PDB for NP0043031 (2'-beta-D-glucopyranosyloxybenzyl 6-alpha-L-rhamnopyranosyloxy-2,3-dihydr+)

SMILES for NP0043031 (2'-beta-D-glucopyranosyloxybenzyl 6-alpha-L-rhamnopyranosyloxy-2,3-dihydr+)

INCHI for NP0043031 (2'-beta-D-glucopyranosyloxybenzyl 6-alpha-L-rhamnopyranosyloxy-2,3-dihydr+)

Structure for NP0043031 (2'-beta-D-glucopyranosyloxybenzyl 6-alpha-L-rhamnopyranosyloxy-2,3-dihydr+)

3D Structure for NP0043031 (2'-beta-D-glucopyranosyloxybenzyl 6-alpha-L-rhamnopyranosyloxy-2,3-dihydr+)