NP-MRD: Showing NP-Card for [(2s,3r,4r,5s,6s)-3,4,5-trihydroxy-6-{[(1s,2r,3r)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate (NP0207082)

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Record Information

Version

2.0

Created at

2022-09-05 03:33:29 UTC

Updated at

2022-09-05 03:33:30 UTC

NP-MRD ID

NP0207082

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2s,3r,4r,5s,6s)-3,4,5-trihydroxy-6-{[(1s,2r,3r)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate

Description

[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-{[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. [(2s,3r,4r,5s,6s)-3,4,5-trihydroxy-6-{[(1s,2r,3r)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate is found in Lysidice brevicalyx. Based on a literature review very few articles have been published on [(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-{[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052205332D          

 52 56  0  0  1  0            999 V2000
  -10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   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
   -3.5724   -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
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2881   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
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 28 29  2  0  0  0  0
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 32 33  1  0  0  0  0
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 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 28 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 29 39  1  0  0  0  0
 39 40  1  0  0  0  0
 15 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 12 43  1  0  0  0  0
 43 44  1  1  0  0  0
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 45 46  1  6  0  0  0
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 10 47  1  0  0  0  0
 47 48  1  1  0  0  0
  5 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
  3 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END

     RDKit          3D

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 28 16  1  0
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 43 88  1  1
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 45 90  1  1
 46 91  1  0
 47 92  1  6
 48 93  1  0
M  END


  Mrv1652309052205332D          

 52 56  0  0  1  0            999 V2000
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   -6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724   -1.2375    0.0000 O   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  2  0  0  0  0  0  0  0  0  0
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    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -4.1250    0.0000 C   0  0  0  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
   -0.7145   -3.7125    0.0000 C   0  0  0  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
   -2.1434   -3.7125    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   -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
    1.4289   -0.0000    0.0000 C   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
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   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
    2.8579   -1.6500    0.0000 O   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
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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  1  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
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    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 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
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -2.8875    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  2  0  0  0  0
 17 27  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 28 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 29 39  1  0  0  0  0
 39 40  1  0  0  0  0
 15 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 12 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 10 47  1  0  0  0  0
 47 48  1  1  0  0  0
  5 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
  3 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0207082

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1O)C(=O)OC[C@@H]1O[C@H](OC[C@H]2[C@H](CO)CC3=C([C@@H]2C2=CC(OC)=C(O)C(OC)=C2)C(OC)=C(O)C(OC)=C3)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H44O16/c1-45-22-9-16(6-7-21(22)38)35(44)50-15-26-30(40)32(42)33(43)36(52-26)51-14-20-19(13-37)8-17-10-25(48-4)31(41)34(49-5)28(17)27(20)18-11-23(46-2)29(39)24(12-18)47-3/h6-7,9-12,19-20,26-27,30,32-33,36-43H,8,13-15H2,1-5H3/t19-,20-,26-,27+,30-,32+,33-,36-/m0/s1

> <INCHI_KEY>
LVQMXTVSQMYOHE-IWLFCDFXSA-N

> <FORMULA>
C36H44O16

> <MOLECULAR_WEIGHT>
732.732

> <EXACT_MASS>
732.262935337

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
74.02488825176904

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-{[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate

> <JCHEM_LOGP>
1.7283234200000013

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.383843863005906

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.798477765567954

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6036948192677114

> <JCHEM_POLAR_SURFACE_AREA>
232.51999999999998

> <JCHEM_REFRACTIVITY>
181.47840000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-{[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0     -18.672  -3.080   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -17.338  -2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -16.004  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -14.670  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -12.003  -0.770   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0     -10.669  -3.080   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0     -17.338  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   51                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   49                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   47                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   43                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   40                                                  
CONECT   16   15   17   28                                                  
CONECT   17   16   18   27                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   17                                                       
CONECT   28   16   29   36                                                  
CONECT   29   28   30   39                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   28   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   29   40                                                       
CONECT   40   39   15   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   12   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   10   48                                                  
CONECT   48   47                                                            
CONECT   49    5   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50    3   52                                                  
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  112    0
END

View in JSmol

Synonyms

Value	Source
[(2S,3R,4R,5S,6S)-3,4,5-Trihydroxy-6-{[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoic acid	Generator

Chemical Formula

C₃₆H₄₄O₁₆

Average Mass

732.7320 Da

Monoisotopic Mass

732.26294 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O)C(=O)OC[C@@H]1O[C@H](OC[C@H]2[C@H](CO)CC3=C([C@@H]2C2=CC(OC)=C(O)C(OC)=C2)C(OC)=C(O)C(OC)=C3)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C36H44O16/c1-45-22-9-16(6-7-21(22)38)35(44)50-15-26-30(40)32(42)33(43)36(52-26)51-14-20-19(13-37)8-17-10-25(48-4)31(41)34(49-5)28(17)27(20)18-11-23(46-2)29(39)24(12-18)47-3/h6-7,9-12,19-20,26-27,30,32-33,36-43H,8,13-15H2,1-5H3/t19-,20-,26-,27+,30-,32+,33-,36-/m0/s1

InChI Key

LVQMXTVSQMYOHE-IWLFCDFXSA-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
Lysidice brevicalyx	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Lignan glycosides

Sub Class

Not Available

Direct Parent

Lignan glycosides

Alternative Parents

Substituents

Lignan glycoside
Hydrolyzable tannin
1-aryltetralin lignan
Tannin
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
M-methoxybenzoic acid or derivatives
O-glycosyl compound
Glycosyl compound
Methoxyphenol
M-dimethoxybenzene
Dimethoxybenzene
Benzoate ester
Tetralin
Benzoic acid or derivatives
Methoxybenzene
Benzoyl
Phenoxy compound
Phenol ether
Anisole
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Oxane
Monosaccharide
Benzenoid
Secondary alcohol
Carboxylic acid ester
Polyol
Ether
Carboxylic acid derivative
Acetal
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Primary alcohol
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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	1.73	ChemAxon
pKa (Strongest Acidic)	8.8	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	232.52 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	181.48 m³·mol⁻¹	ChemAxon
Polarizability	74.02 Å³	ChemAxon
Number of Rings	5	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

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

162842501

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2s,3r,4r,5s,6s)-3,4,5-trihydroxy-6-{[(1s,2r,3r)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate (NP0207082)

MOL for NP0207082 ([(2s,3r,4r,5s,6s)-3,4,5-trihydroxy-6-{[(1s,2r,3r)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate)

3D MOL for NP0207082 ([(2s,3r,4r,5s,6s)-3,4,5-trihydroxy-6-{[(1s,2r,3r)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate)

3D SDF for NP0207082 ([(2s,3r,4r,5s,6s)-3,4,5-trihydroxy-6-{[(1s,2r,3r)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate)

3D-SDF for NP0207082 ([(2s,3r,4r,5s,6s)-3,4,5-trihydroxy-6-{[(1s,2r,3r)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate)

PDB for NP0207082 ([(2s,3r,4r,5s,6s)-3,4,5-trihydroxy-6-{[(1s,2r,3r)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate)

3D PDB for NP0207082 ([(2s,3r,4r,5s,6s)-3,4,5-trihydroxy-6-{[(1s,2r,3r)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate)

SMILES for NP0207082 ([(2s,3r,4r,5s,6s)-3,4,5-trihydroxy-6-{[(1s,2r,3r)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate)

INCHI for NP0207082 ([(2s,3r,4r,5s,6s)-3,4,5-trihydroxy-6-{[(1s,2r,3r)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate)

Structure for NP0207082 ([(2s,3r,4r,5s,6s)-3,4,5-trihydroxy-6-{[(1s,2r,3r)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate)

3D Structure for NP0207082 ([(2s,3r,4r,5s,6s)-3,4,5-trihydroxy-6-{[(1s,2r,3r)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate)