NP-MRD: Showing NP-Card for (2s,3r,4s,5s,6r)-2-{4-[(1r,2r)-2-{4-[(1r,3as,4r,6as)-4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1,3-dihydroxypropyl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0321312)

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Record Information

Version

2.0

Created at

2022-09-11 23:27:27 UTC

Updated at

2022-09-11 23:27:28 UTC

NP-MRD ID

NP0321312

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5s,6r)-2-{4-[(1r,2r)-2-{4-[(1r,3as,4r,6as)-4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1,3-dihydroxypropyl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Description

(2S,3R,4S,5S,6R)-2-{4-[(1R,2R)-2-{4-[(1R,3aS,4R,6aS)-4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1,3-dihydroxypropyl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-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,4s,5s,6r)-2-{4-[(1r,2r)-2-{4-[(1r,3as,4r,6as)-4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1,3-dihydroxypropyl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol is found in Aster auriculatus. Based on a literature review very few articles have been published on (2S,3R,4S,5S,6R)-2-{4-[(1R,2R)-2-{4-[(1R,3aS,4R,6aS)-4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1,3-dihydroxypropyl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122201272D          

 57 62  0  0  1  0            999 V2000
    0.3392    3.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942    2.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0422    2.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4849   -0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -1.0799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5692    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692   -1.3349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8242   -2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312   -2.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861   -3.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931   -3.2472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2451   -2.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5890   -4.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3960   -4.6449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9480   -4.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7550   -4.2033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6509   -5.4295    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4579   -5.6010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0989   -6.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8018   -7.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4428   -7.8819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6358   -7.7104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3809   -6.9257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1290   -5.3565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9781   -7.3673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7851   -7.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7232   -8.1519    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2752   -8.7650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0838   -8.3235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3387   -9.1081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6780   -5.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2919   -5.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271   -3.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751   -4.1303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681   -3.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721   -2.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619    0.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1238    1.9123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0198    3.1385    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
  6 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
 31 32  1  0  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 33 42  1  0  0  0  0
 42 43  1  6  0  0  0
 31 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
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 26 47  1  0  0  0  0
 19 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 48 51  2  0  0  0  0
 14 51  1  0  0  0  0
  5 52  2  0  0  0  0
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 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 53 56  2  0  0  0  0
  3 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END

     RDKit          3D

107112  0  0  0  0  0  0  0  0999 V2000
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    7.0506    1.1493   -1.4444 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7328    1.4942   -1.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1138    0.7516   -0.1973 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2752   -0.0711    0.2960 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.5136    0.1269    3.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4398   -0.9050    2.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0012    1.8094    0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1101    2.0643    1.2410 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8777    2.6045    0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1541   -1.1082    1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7243   -0.8181   -1.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2550   -0.4795   -1.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9666   -0.1591    1.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8902   -0.9114    3.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0321312

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC(OC)=C1O)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2C1=CC(OC)=C(O[C@H](CO)[C@H](O)C2=CC(OC)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(OC)=C2)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C39H50O18/c1-47-22-9-18(10-23(48-2)31(22)43)35-20-15-54-36(21(20)16-53-35)19-11-26(51-5)37(27(12-19)52-6)55-28(13-40)30(42)17-7-24(49-3)38(25(8-17)50-4)57-39-34(46)33(45)32(44)29(14-41)56-39/h7-12,20-21,28-30,32-36,39-46H,13-16H2,1-6H3/t20-,21-,28-,29-,30-,32-,33+,34-,35+,36+,39+/m1/s1

> <INCHI_KEY>
SLBIIHHTICFZHS-JIKFDIBOSA-N

> <FORMULA>
C39H50O18

> <MOLECULAR_WEIGHT>
806.811

> <EXACT_MASS>
806.29971477

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
80.69600141132673

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{4-[(1R,2R)-2-{4-[(1R,3aS,4R,6aS)-4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1,3-dihydroxypropyl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
-0.3148616410000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.16449952335632

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.302401181949683

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923662076965

> <JCHEM_POLAR_SURFACE_AREA>
243.13999999999996

> <JCHEM_REFRACTIVITY>
196.0982

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{4-[(1R,2R)-2-{4-[(1R,3aS,4R,6aS)-4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1,3-dihydroxypropyl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <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       0.633   6.683   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.109   5.218   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.079   4.074   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.555   2.609   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.476   1.465   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.905  -1.246   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.000  -2.492   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.465  -2.016   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.929   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.834  -1.246   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.929  -2.492   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.405  -3.956   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.911  -4.277   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.387  -5.741   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.894  -6.061   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.924  -4.917   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.357  -6.886   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.833  -8.350   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.339  -8.670   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.370  -7.526   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.876  -7.846   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.815 -10.135   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.321 -10.455   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.785 -11.280   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.260 -12.744   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.230 -13.889   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.706 -15.353   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.675 -16.498   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.724 -13.568   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.693 -14.713   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.187 -14.393   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.711 -12.928   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.795 -12.608   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.271 -11.143   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.241  -9.999   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.826 -13.752   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.332 -13.432   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.350 -15.217   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.380 -16.361   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.156 -15.537   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.632 -17.002   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       3.248 -12.104   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.741 -11.784   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.266 -10.319   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.278 -10.959   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.851  -6.565   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       1.820  -7.710   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       0.314  -7.390   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.375  -5.101   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.982   1.785   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -2.458   3.249   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -3.964   3.570   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -4.995   2.425   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -1.428   4.394   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -1.904   5.859   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   56                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   52                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9    6   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    9   14                                                  
CONECT   14   13   15   51                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20   48                                                  
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   47                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32   44                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   42                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   33   43                                                  
CONECT   43   42                                                            
CONECT   44   31   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   44   26                                                       
CONECT   48   19   49   51                                                  
CONECT   49   48   50                                                       
CONECT   50   49                                                            
CONECT   51   48   14                                                       
CONECT   52    5   53                                                       
CONECT   53   52   54   56                                                  
CONECT   54   53   55                                                       
CONECT   55   54                                                            
CONECT   56   53    3   57                                                  
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  124    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₅₀O₁₈

Average Mass

806.8110 Da

Monoisotopic Mass

806.29971 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1O)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2C1=CC(OC)=C(O[C@H](CO)[C@H](O)C2=CC(OC)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(OC)=C2)C(OC)=C1

InChI Identifier

InChI=1S/C39H50O18/c1-47-22-9-18(10-23(48-2)31(22)43)35-20-15-54-36(21(20)16-53-35)19-11-26(51-5)37(27(12-19)52-6)55-28(13-40)30(42)17-7-24(49-3)38(25(8-17)50-4)57-39-34(46)33(45)32(44)29(14-41)56-39/h7-12,20-21,28-30,32-36,39-46H,13-16H2,1-6H3/t20-,21-,28-,29-,30-,32-,33+,34-,35+,36+,39+/m1/s1

InChI Key

SLBIIHHTICFZHS-JIKFDIBOSA-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
Aster auriculatus	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
Glycosyl compound
O-glycosyl compound
M-dimethoxybenzene
Dimethoxybenzene
Methoxyphenol
Methoxybenzene
Anisole
Furofuran
Phenoxy compound
Phenol ether
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Oxane
Tetrahydrofuran
Secondary alcohol
Oxacycle
Acetal
Ether
Dialkyl ether
Organoheterocyclic compound
Polyol
Aromatic alcohol
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Primary alcohol
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	-0.31	ChemAxon
pKa (Strongest Acidic)	9.3	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	243.14 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	196.1 m³·mol⁻¹	ChemAxon
Polarizability	80.7 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

162889844

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,4s,5s,6r)-2-{4-[(1r,2r)-2-{4-[(1r,3as,4r,6as)-4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1,3-dihydroxypropyl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0321312)

MOL for NP0321312 ((2s,3r,4s,5s,6r)-2-{4-[(1r,2r)-2-{4-[(1r,3as,4r,6as)-4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1,3-dihydroxypropyl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0321312 ((2s,3r,4s,5s,6r)-2-{4-[(1r,2r)-2-{4-[(1r,3as,4r,6as)-4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1,3-dihydroxypropyl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0321312 ((2s,3r,4s,5s,6r)-2-{4-[(1r,2r)-2-{4-[(1r,3as,4r,6as)-4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1,3-dihydroxypropyl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0321312 ((2s,3r,4s,5s,6r)-2-{4-[(1r,2r)-2-{4-[(1r,3as,4r,6as)-4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1,3-dihydroxypropyl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0321312 ((2s,3r,4s,5s,6r)-2-{4-[(1r,2r)-2-{4-[(1r,3as,4r,6as)-4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1,3-dihydroxypropyl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0321312 ((2s,3r,4s,5s,6r)-2-{4-[(1r,2r)-2-{4-[(1r,3as,4r,6as)-4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1,3-dihydroxypropyl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0321312 ((2s,3r,4s,5s,6r)-2-{4-[(1r,2r)-2-{4-[(1r,3as,4r,6as)-4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1,3-dihydroxypropyl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0321312 ((2s,3r,4s,5s,6r)-2-{4-[(1r,2r)-2-{4-[(1r,3as,4r,6as)-4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1,3-dihydroxypropyl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0321312 ((2s,3r,4s,5s,6r)-2-{4-[(1r,2r)-2-{4-[(1r,3as,4r,6as)-4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1,3-dihydroxypropyl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0321312 ((2s,3r,4s,5s,6r)-2-{4-[(1r,2r)-2-{4-[(1r,3as,4r,6as)-4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1,3-dihydroxypropyl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)