NP-MRD: Showing NP-Card for (2r,3s,4s,5r,6s)-6-{4-[(1s,3ar,4s,6ar)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-5-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-2-(hydroxymethyl)oxane-3,4-diol (NP0325050)

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Record Information

Version

2.0

Created at

2022-09-12 05:30:46 UTC

Updated at

2022-09-12 05:30:47 UTC

NP-MRD ID

NP0325050

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3s,4s,5r,6s)-6-{4-[(1s,3ar,4s,6ar)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-5-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-2-(hydroxymethyl)oxane-3,4-diol

Description

(2R,3S,4S,5R,6S)-6-{4-[(1S,3aR,4S,6aR)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-2-(hydroxymethyl)oxane-3,4-diol 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,6s)-6-{4-[(1s,3ar,4s,6ar)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-5-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-2-(hydroxymethyl)oxane-3,4-diol is found in Parsonsia alboflavescens. Based on a literature review very few articles have been published on (2R,3S,4S,5R,6S)-6-{4-[(1S,3aR,4S,6aR)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-2-(hydroxymethyl)oxane-3,4-diol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122207302D          

 46 51  0  0  1  0            999 V2000
   -1.1092   -3.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2076   -1.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2695   -0.9224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0542    0.1576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0937    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309122207302D          

 46 51  0  0  1  0            999 V2000
   -1.1092   -3.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543   -2.8347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473   -2.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076   -1.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -0.9224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.1576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0937    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417    1.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966    2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036    2.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8585    3.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3065    4.1641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4995    3.9926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9475    4.6056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1405    4.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5885    5.0472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024    5.3903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6504    6.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0094    5.5618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2644    6.3464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5615    4.9487    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3684    5.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6234    5.9049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1384    6.5723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6234    7.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4080    6.9848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5795    7.7918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2285    6.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134    7.5660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4080    6.1598    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0754    5.6749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1556    2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9626    2.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5146    1.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    1.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5666   -2.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117   -3.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047   -3.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498   -4.0609    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
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  1  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  6  0  0  0
 32 33  1  0  0  0  0
 30 34  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  1  0  0  0
 14 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
 11 39  1  0  0  0  0
 10 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42 41  1  6  0  0  0
  6 42  1  0  0  0  0
  9 42  1  0  0  0  0
  5 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
  3 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0325050

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1O)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2C1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H40O15/c1-39-20-7-14(3-5-18(20)34)25-16-10-42-26(17(16)11-41-25)15-4-6-19(21(8-15)40-2)44-29-27(24(36)23(35)22(9-32)45-29)46-30-28(37)31(38,12-33)13-43-30/h3-8,16-17,22-30,32-38H,9-13H2,1-2H3/t16-,17-,22+,23+,24-,25+,26+,27+,28-,29+,30-,31+/m0/s1

> <INCHI_KEY>
KUSSRNQTQUIBHR-QJRLKLKDSA-N

> <FORMULA>
C31H40O15

> <MOLECULAR_WEIGHT>
652.646

> <EXACT_MASS>
652.236720588

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
65.82404494518727

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6S)-6-{4-[(1S,3aR,4S,6aR)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-2-(hydroxymethyl)oxane-3,4-diol

> <JCHEM_LOGP>
-1.266807605999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.812247996969667

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.905273740828221

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810925804891726

> <JCHEM_POLAR_SURFACE_AREA>
215.44999999999996

> <JCHEM_REFRACTIVITY>
153.91479999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R,6S)-6-{4-[(1S,3aR,4S,6aR)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-2-(hydroxymethyl)oxane-3,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.071  -6.756   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.595  -5.291   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.088  -4.971   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.388  -3.507   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.894  -3.186   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.370  -1.722   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.465  -0.476   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.834   0.294   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.299   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.775   2.235   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.744   3.379   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.220   4.844   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.727   5.164   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.203   6.629   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.172   7.773   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.666   7.453   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.635   8.597   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.129   8.277   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.099   9.421   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.111  10.062   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.081  11.206   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.618  10.382   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.093  11.847   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.648   9.238   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.154   9.558   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.630  11.022   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.725  12.268   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.630  13.514   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.095  13.038   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.415  14.545   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      11.626  12.877   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      12.532  14.123   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      10.095  11.498   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      11.341  10.593   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       7.757   4.019   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       9.264   4.340   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      10.294   3.195   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.281   2.555   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.204  -0.476   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.299  -1.722   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.834  -1.246   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.924  -4.331   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.449  -5.795   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.942  -6.116   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.466  -7.580   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   45                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   43                                                  
CONECT    6    5    7   42                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   42                                                  
CONECT   10    9   11   40                                                  
CONECT   11   10   12   39                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   36                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   16   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   34                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32   34                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32                                                            
CONECT   34   30   27   35                                                  
CONECT   35   34                                                            
CONECT   36   14   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   11                                                       
CONECT   40   10   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41    6    9                                                  
CONECT   43    5   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44    3   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₀O₁₅

Average Mass

652.6460 Da

Monoisotopic Mass

652.23672 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2C1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)C(OC)=C1

InChI Identifier

InChI=1S/C31H40O15/c1-39-20-7-14(3-5-18(20)34)25-16-10-42-26(17(16)11-41-25)15-4-6-19(21(8-15)40-2)44-29-27(24(36)23(35)22(9-32)45-29)46-30-28(37)31(38,12-33)13-43-30/h3-8,16-17,22-30,32-38H,9-13H2,1-2H3/t16-,17-,22+,23+,24-,25+,26+,27+,28-,29+,30-,31+/m0/s1

InChI Key

KUSSRNQTQUIBHR-QJRLKLKDSA-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
Parsonsia alboflavescens	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
Furanoid lignan
Furofuran lignan skeleton
Fatty acyl glycoside of mono- or disaccharide
Phenolic glycoside
Fatty acyl glycoside
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Disaccharide
Methoxyphenol
Phenoxy compound
Furofuran
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Oxane
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Oxolane
Tertiary alcohol
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Dialkyl ether
Ether
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Alcohol
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	-1.3	ChemAxon
pKa (Strongest Acidic)	9.91	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	215.45 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	153.91 m³·mol⁻¹	ChemAxon
Polarizability	65.82 Å³	ChemAxon
Number of Rings	6	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

14309783

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,6s)-6-{4-[(1s,3ar,4s,6ar)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-5-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-2-(hydroxymethyl)oxane-3,4-diol (NP0325050)

MOL for NP0325050 ((2r,3s,4s,5r,6s)-6-{4-[(1s,3ar,4s,6ar)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-5-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-2-(hydroxymethyl)oxane-3,4-diol)

3D MOL for NP0325050 ((2r,3s,4s,5r,6s)-6-{4-[(1s,3ar,4s,6ar)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-5-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-2-(hydroxymethyl)oxane-3,4-diol)

3D SDF for NP0325050 ((2r,3s,4s,5r,6s)-6-{4-[(1s,3ar,4s,6ar)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-5-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-2-(hydroxymethyl)oxane-3,4-diol)

3D-SDF for NP0325050 ((2r,3s,4s,5r,6s)-6-{4-[(1s,3ar,4s,6ar)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-5-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-2-(hydroxymethyl)oxane-3,4-diol)

PDB for NP0325050 ((2r,3s,4s,5r,6s)-6-{4-[(1s,3ar,4s,6ar)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-5-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-2-(hydroxymethyl)oxane-3,4-diol)

3D PDB for NP0325050 ((2r,3s,4s,5r,6s)-6-{4-[(1s,3ar,4s,6ar)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-5-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-2-(hydroxymethyl)oxane-3,4-diol)

SMILES for NP0325050 ((2r,3s,4s,5r,6s)-6-{4-[(1s,3ar,4s,6ar)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-5-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-2-(hydroxymethyl)oxane-3,4-diol)

INCHI for NP0325050 ((2r,3s,4s,5r,6s)-6-{4-[(1s,3ar,4s,6ar)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-5-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-2-(hydroxymethyl)oxane-3,4-diol)

Structure for NP0325050 ((2r,3s,4s,5r,6s)-6-{4-[(1s,3ar,4s,6ar)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-5-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-2-(hydroxymethyl)oxane-3,4-diol)

3D Structure for NP0325050 ((2r,3s,4s,5r,6s)-6-{4-[(1s,3ar,4s,6ar)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-5-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-2-(hydroxymethyl)oxane-3,4-diol)