NP-MRD: Showing NP-Card for [(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[(2s,3s)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]oxan-2-yl]methyl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (NP0305895)

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Record Information

Version

2.0

Created at

2022-09-10 22:03:24 UTC

Updated at

2022-09-10 22:03:24 UTC

NP-MRD ID

NP0305895

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[(2s,3s)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]oxan-2-yl]methyl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Description

Hazaleanin A 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. [(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[(2s,3s)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]oxan-2-yl]methyl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate is found in Zanthoxylum piperitum. Based on a literature review very few articles have been published on Hazaleanin A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112200032D          

 56 59  0  0  1  0            999 V2000
   -7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  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 C   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
   -2.1434   -2.8875    0.0000 O   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
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  1  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   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   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
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -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
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   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
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  2  0  0  0  0
 19 29  1  0  0  0  0
 17 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  2  0  0  0  0
 34 44  1  0  0  0  0
 14 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  0  0  0  0
 12 49  1  0  0  0  0
 49 50  1  6  0  0  0
  5 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 52 55  2  0  0  0  0
  3 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END

     RDKit          3D

106109  0  0  0  0  0  0  0  0999 V2000
   10.6030   -0.2199   -2.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8877    0.3703   -0.9850 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9837   -1.0908   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6066   -1.6011   -0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7454   -1.5167    0.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2738   -2.2002   -1.7946 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0869   -2.7559   -2.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045   -1.8623   -2.3378 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5891   -1.2916   -1.1138 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0674   -2.4005   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4586    4.0604    1.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6788    5.6198    1.1494 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4062    3.5048    0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8758    0.7807   -1.9296 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1097    1.4164   -2.7199 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1199    0.5871   -2.7459 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2791    0.8968   -2.0818 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0319   -2.4788   -2.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1463    1.5362   -1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2797    2.0816   -3.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0579    1.3484   -3.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3973    1.8408   -1.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1974   -0.8997   -3.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2677    2.8280    5.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
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 40 91  1  0
M  END


  Mrv1652309112200032D          

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    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
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 15 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  2  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  2  0  0  0  0
 19 29  1  0  0  0  0
 17 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  2  0  0  0  0
 34 44  1  0  0  0  0
 14 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  0  0  0  0
 12 49  1  0  0  0  0
 49 50  1  6  0  0  0
  5 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 52 55  2  0  0  0  0
  3 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0305895

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C[C@H](CO)[C@@H](CO[C@@H]2O[C@H](COC(=O)\C=C\C3=CC(OC)=C(O)C(OC)=C3)[C@@H](O)[C@H](O)[C@H]2O)CC2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H50O17/c1-48-25-11-20(12-26(49-2)33(25)42)7-8-32(41)54-19-31-36(45)37(46)38(47)39(56-31)55-18-24(10-22-15-29(52-5)35(44)30(16-22)53-6)23(17-40)9-21-13-27(50-3)34(43)28(14-21)51-4/h7-8,11-16,23-24,31,36-40,42-47H,9-10,17-19H2,1-6H3/b8-7+/t23-,24-,31-,36-,37+,38-,39-/m1/s1

> <INCHI_KEY>
OJQYRNFQILLTRY-KQMUVIQYSA-N

> <FORMULA>
C39H50O17

> <MOLECULAR_WEIGHT>
790.812

> <EXACT_MASS>
790.30480015

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
79.93484791529647

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]oxan-2-yl]methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
2.6616657706666675

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.555444030369598

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.029708651890076

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6032166871688247

> <JCHEM_POLAR_SURFACE_AREA>
241.74999999999997

> <JCHEM_REFRACTIVITY>
199.1017

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]oxan-2-yl]methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0     -13.337  -7.700   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -12.003  -6.930   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      14.670  -6.930   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      14.670 -10.010   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0     -10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0     -12.003 -10.010   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   55                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   51                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   49                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   45                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   30                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   29                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   19                                                       
CONECT   30   17   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34                                                       
CONECT   34   33   35   44                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41   34                                                       
CONECT   45   14   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   12   50                                                  
CONECT   50   49                                                            
CONECT   51    5   52                                                       
CONECT   52   51   53   55                                                  
CONECT   53   52   54                                                       
CONECT   54   53                                                            
CONECT   55   52    3   56                                                  
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₅₀O₁₇

Average Mass

790.8120 Da

Monoisotopic Mass

790.30480 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC(C[C@H](CO)[C@@H](CO[C@@H]2O[C@H](COC(=O)\C=C\C3=CC(OC)=C(O)C(OC)=C3)[C@@H](O)[C@H](O)[C@H]2O)CC2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O

InChI Identifier

InChI=1S/C39H50O17/c1-48-25-11-20(12-26(49-2)33(25)42)7-8-32(41)54-19-31-36(45)37(46)38(47)39(56-31)55-18-24(10-22-15-29(52-5)35(44)30(16-22)53-6)23(17-40)9-21-13-27(50-3)34(43)28(14-21)51-4/h7-8,11-16,23-24,31,36-40,42-47H,9-10,17-19H2,1-6H3/b8-7+/t23-,24-,31-,36-,37+,38-,39-/m1/s1

InChI Key

OJQYRNFQILLTRY-KQMUVIQYSA-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
Zanthoxylum piperitum	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
Dibenzylbutane lignan skeleton
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Glycosyl compound
O-glycosyl compound
M-dimethoxybenzene
Dimethoxybenzene
Methoxyphenol
Methoxybenzene
Styrene
Phenol ether
Anisole
Phenoxy compound
Fatty acid ester
Alkyl aryl ether
Phenol
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Monosaccharide
Oxane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Ether
Oxacycle
Carbonyl group
Organooxygen compound
Alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary 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

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

8503414

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10327953

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[(2s,3s)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]oxan-2-yl]methyl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (NP0305895)

MOL for NP0305895 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[(2s,3s)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]oxan-2-yl]methyl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D MOL for NP0305895 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[(2s,3s)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]oxan-2-yl]methyl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D SDF for NP0305895 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[(2s,3s)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]oxan-2-yl]methyl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D-SDF for NP0305895 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[(2s,3s)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]oxan-2-yl]methyl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

PDB for NP0305895 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[(2s,3s)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]oxan-2-yl]methyl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D PDB for NP0305895 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[(2s,3s)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]oxan-2-yl]methyl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

SMILES for NP0305895 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[(2s,3s)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]oxan-2-yl]methyl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

INCHI for NP0305895 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[(2s,3s)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]oxan-2-yl]methyl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

Structure for NP0305895 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[(2s,3s)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]oxan-2-yl]methyl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D Structure for NP0305895 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[(2s,3s)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]oxan-2-yl]methyl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)