NP-MRD: Showing NP-Card for (2s,3r,4r,5r,6s)-2-{[(2s,3r,4s,5s,6r)-2-{4-[(1s,3as,4s,6as)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol (NP0214493)

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Record Information

Version

2.0

Created at

2022-09-05 13:48:19 UTC

Updated at

2022-09-05 13:48:19 UTC

NP-MRD ID

NP0214493

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4r,5r,6s)-2-{[(2s,3r,4s,5s,6r)-2-{4-[(1s,3as,4s,6as)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

Description

(2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5S,6R)-2-{4-[(1S,3aS,4S,6aS)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol 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,5r,6s)-2-{[(2s,3r,4s,5s,6r)-2-{4-[(1s,3as,4s,6as)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol is found in Hibiscus syriacus. Based on a literature review very few articles have been published on (2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5S,6R)-2-{4-[(1S,3aS,4S,6aS)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052215482D          

 47 52  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
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    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
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    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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 29 70  1  1
 30 71  1  0
 30 72  1  0
 30 73  1  0
 31 74  1  6
 32 75  1  0
 33 76  1  6
 34 77  1  0
 35 78  1  1
 36 79  1  0
 39 80  1  0
 39 81  1  0
 39 82  1  0
 40 83  1  0
M  END


  Mrv1652309052215482D          

 47 52  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  1  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
    0.8856    3.6495    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
    4.0713    6.5179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3263    7.3026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7742    7.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1332    7.4741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3882    8.2587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6853    6.8610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4922    7.0325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4303    6.0764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9824    5.4633    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  1  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  1  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  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  1  1  0  0  0
 14 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  2  0  0  0  0
 11 40  1  0  0  0  0
 10 41  1  0  0  0  0
 41 42  1  0  0  0  0
 43 42  1  1  0  0  0
  6 43  1  0  0  0  0
  9 43  1  0  0  0  0
  5 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
  3 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0214493

> <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]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H42O15/c1-13-23(35)25(37)27(39)31(44-13)47-30-26(38)24(36)22(10-33)46-32(30)45-19-7-5-15(9-21(19)41-3)29-17-12-42-28(16(17)11-43-29)14-4-6-18(34)20(8-14)40-2/h4-9,13,16-17,22-39H,10-12H2,1-3H3/t13-,16+,17+,22+,23-,24+,25+,26-,27+,28+,29+,30+,31-,32+/m0/s1

> <INCHI_KEY>
PXZGITHLKCRJQC-YTTJAVHXSA-N

> <FORMULA>
C32H42O15

> <MOLECULAR_WEIGHT>
666.673

> <EXACT_MASS>
666.252370652

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
66.77206097432004

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5S,6R)-2-{4-[(1S,3aS,4S,6aS)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <JCHEM_LOGP>
-0.7142342249999982

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.102284338035469

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.907947992763688

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092580489169

> <JCHEM_POLAR_SURFACE_AREA>
215.44999999999996

> <JCHEM_REFRACTIVITY>
158.1142

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5S,6R)-2-{4-[(1S,3aS,4S,6aS)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <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      -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       1.653   6.812   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       7.600  12.167   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.076  13.631   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.045  14.776   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.582  13.952   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      10.058  15.416   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.613  12.807   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      12.119  13.127   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      10.137  11.343   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      11.167  10.198   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.757   4.019   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       9.264   4.340   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      10.294   3.195   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.281   2.555   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.204  -0.476   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.299  -1.722   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.834  -1.246   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.924  -4.331   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.449  -5.795   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.942  -6.116   0.000  0.00  0.00           C+0
HETATM   47  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   46                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   44                                                  
CONECT    6    5    7   43                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   43                                                  
CONECT   10    9   11   41                                                  
CONECT   11   10   12   40                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   37                                                  
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   35                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   27   36                                                  
CONECT   36   35                                                            
CONECT   37   14   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   11                                                       
CONECT   41   10   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42    6    9                                                  
CONECT   44    5   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45    3   47                                                  
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₂O₁₅

Average Mass

666.6730 Da

Monoisotopic Mass

666.25237 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]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C(OC)=C1

InChI Identifier

InChI=1S/C32H42O15/c1-13-23(35)25(37)27(39)31(44-13)47-30-26(38)24(36)22(10-33)46-32(30)45-19-7-5-15(9-21(19)41-3)29-17-12-42-28(16(17)11-43-29)14-4-6-18(34)20(8-14)40-2/h4-9,13,16-17,22-39H,10-12H2,1-3H3/t13-,16+,17+,22+,23-,24+,25+,26-,27+,28+,29+,30+,31-,32+/m0/s1

InChI Key

PXZGITHLKCRJQC-YTTJAVHXSA-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
Hibiscus syriacus	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
Phenolic glycoside
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Disaccharide
Methoxyphenol
Phenoxy compound
Furofuran
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Oxane
Fatty acyl
Monocyclic benzene moiety
Benzenoid
Tetrahydrofuran
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Dialkyl ether
Ether
Polyol
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	-0.71	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	9	ChemAxon
Refractivity	158.11 m³·mol⁻¹	ChemAxon
Polarizability	66.77 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

162912427

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,5r,6s)-2-{[(2s,3r,4s,5s,6r)-2-{4-[(1s,3as,4s,6as)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol (NP0214493)

MOL for NP0214493 ((2s,3r,4r,5r,6s)-2-{[(2s,3r,4s,5s,6r)-2-{4-[(1s,3as,4s,6as)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

3D MOL for NP0214493 ((2s,3r,4r,5r,6s)-2-{[(2s,3r,4s,5s,6r)-2-{4-[(1s,3as,4s,6as)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

3D SDF for NP0214493 ((2s,3r,4r,5r,6s)-2-{[(2s,3r,4s,5s,6r)-2-{4-[(1s,3as,4s,6as)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

3D-SDF for NP0214493 ((2s,3r,4r,5r,6s)-2-{[(2s,3r,4s,5s,6r)-2-{4-[(1s,3as,4s,6as)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

PDB for NP0214493 ((2s,3r,4r,5r,6s)-2-{[(2s,3r,4s,5s,6r)-2-{4-[(1s,3as,4s,6as)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

3D PDB for NP0214493 ((2s,3r,4r,5r,6s)-2-{[(2s,3r,4s,5s,6r)-2-{4-[(1s,3as,4s,6as)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

SMILES for NP0214493 ((2s,3r,4r,5r,6s)-2-{[(2s,3r,4s,5s,6r)-2-{4-[(1s,3as,4s,6as)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

INCHI for NP0214493 ((2s,3r,4r,5r,6s)-2-{[(2s,3r,4s,5s,6r)-2-{4-[(1s,3as,4s,6as)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

Structure for NP0214493 ((2s,3r,4r,5r,6s)-2-{[(2s,3r,4s,5s,6r)-2-{4-[(1s,3as,4s,6as)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

3D Structure for NP0214493 ((2s,3r,4r,5r,6s)-2-{[(2s,3r,4s,5s,6r)-2-{4-[(1s,3as,4s,6as)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)