NP-MRD: Showing NP-Card for (2r,3r,4s,5s,6r)-2-{4-[(1s,3ar,4s,6ar)-4-(3,5-dimethoxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0188844)

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Record Information

Version

2.0

Created at

2022-09-04 05:14:15 UTC

Updated at

2022-09-04 05:14:15 UTC

NP-MRD ID

NP0188844

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r,4s,5s,6r)-2-{4-[(1s,3ar,4s,6ar)-4-(3,5-dimethoxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Description

ZINC97957279 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,3r,4s,5s,6r)-2-{4-[(1s,3ar,4s,6ar)-4-(3,5-dimethoxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol is found in Epimedium grandiflorum. Based on a literature review very few articles have been published on ZINC97957279.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042207142D          

 52 57  0  0  1  0            999 V2000
   -1.4063   -2.2216    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
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    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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  8  7  1  0
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  6  5  1  0
  5  4  2  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
  3 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 44 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 40 37  1  0
 37 38  1  0
 38 39  1  0
 37 36  2  0
 16 13  1  0
 27 18  1  0
  9 10  1  0
 36  5  1  0
  6 35  1  0
 51 42  1  0
 15 63  1  0
 15 64  1  0
 15 65  1  0
 12 62  1  0
 32 80  1  0
 31 77  1  0
 31 78  1  0
 31 79  1  0
 18 66  1  6
 20 67  1  1
 21 68  1  0
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 22 70  1  0
 23 71  1  6
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 26 74  1  0
 27 75  1  1
 28 76  1  0
 10 61  1  1
 34 81  1  0
 34 82  1  0
 35 83  1  6
  9 60  1  6
  8 58  1  0
  8 59  1  0
  6 57  1  1
  4 56  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
 42 88  1  1
 44 89  1  1
 45 90  1  0
 45 91  1  0
 46 92  1  0
 47 93  1  6
 48 94  1  0
 49 95  1  6
 50 96  1  0
 51 97  1  6
 52 98  1  0
 39 85  1  0
 39 86  1  0
 39 87  1  0
 36 84  1  0
M  END


  Mrv1652309042207142D          

 52 57  0  0  1  0            999 V2000
   -1.4063   -2.2216    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
    2.2446    3.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995    3.9926    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
    4.6655    3.7225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2175    3.1094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0245    3.2809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5766    2.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3835    2.8394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2795    4.0656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0864    4.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7274    4.6787    0.0000 C   0  0  2  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
    4.9205    4.5071    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
    4.1556    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
    1.8637   -3.7178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088   -4.5024    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
   -0.5572   -4.2324    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1092   -3.6193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9162   -3.7908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4682   -3.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2133   -2.3931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1711   -4.5754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9781   -4.7470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6191   -5.1885    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8740   -5.9732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121   -5.0170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2601   -5.6301    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  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  6  0  0  0
 16 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  2  0  0  0  0
 11 32  1  0  0  0  0
 10 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  6  0  0  0
  6 35  1  0  0  0  0
  9 35  1  0  0  0  0
  5 36  2  0  0  0  0
 36 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
  3 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42 41  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  1  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
 49 50  1  1  0  0  0
 49 51  1  0  0  0  0
 42 51  1  0  0  0  0
 51 52  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0188844

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3/t15-,16-,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,33-,34+/m0/s1

> <INCHI_KEY>
FFDULTAFAQRACT-OZROEQJRSA-N

> <FORMULA>
C34H46O18

> <MOLECULAR_WEIGHT>
742.724

> <EXACT_MASS>
742.268414641

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
74.43032536958965

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{4-[(1S,3aR,4S,6aR)-4-(3,5-dimethoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
-2.573719170666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.421084835003576

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.898857084509492

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923662076965

> <JCHEM_POLAR_SURFACE_AREA>
254.13999999999993

> <JCHEM_REFRACTIVITY>
172.31540000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{4-[(1S,3aR,4S,6aR)-4-(3,5-dimethoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.625  -4.147   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  O   UNK     0       4.190   5.988   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.666   7.453   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.727   5.164   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.203   6.629   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.709   6.949   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.739   5.804   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      11.246   6.124   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.276   4.980   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.783   5.300   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      11.722   7.589   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      13.228   7.909   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.691   8.734   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      11.167  10.198   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.185   8.413   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.154   9.558   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.757   4.019   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.264   4.340   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.294   3.195   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.281   2.555   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.204  -0.476   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.299  -1.722   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.834  -1.246   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.924  -4.331   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.449  -5.795   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.479  -6.940   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.003  -8.405   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.942  -6.116   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.466  -7.580   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.040  -7.900   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.071  -6.756   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -3.577  -7.076   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.607  -5.932   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -4.131  -4.467   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -4.053  -8.541   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -5.559  -8.861   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -3.022  -9.685   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -3.498 -11.150   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -1.516  -9.365   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -0.486 -10.510   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   40                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   36                                                  
CONECT    6    5    7   35                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   35                                                  
CONECT   10    9   11   33                                                  
CONECT   11   10   12   32                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17   29                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   18   28                                                  
CONECT   28   27                                                            
CONECT   29   16   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   11                                                       
CONECT   33   10   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34    6    9                                                  
CONECT   36    5   37                                                       
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37    3   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   51                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   44   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   42   52                                                  
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₆O₁₈

Average Mass

742.7240 Da

Monoisotopic Mass

742.26841 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3/t15-,16-,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,33-,34+/m0/s1

InChI Key

FFDULTAFAQRACT-OZROEQJRSA-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
Epimedium grandiflorum	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
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
M-dimethoxybenzene
Dimethoxybenzene
Phenol ether
Methoxybenzene
Furofuran
Anisole
Phenoxy compound
Alkyl aryl ether
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Monosaccharide
Oxane
Tetrahydrofuran
Secondary alcohol
Organoheterocyclic compound
Ether
Dialkyl ether
Acetal
Polyol
Oxacycle
Organic oxygen compound
Alcohol
Primary alcohol
Hydrocarbon derivative
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

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

124523559

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3r,4s,5s,6r)-2-{4-[(1s,3ar,4s,6ar)-4-(3,5-dimethoxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0188844)

MOL for NP0188844 ((2r,3r,4s,5s,6r)-2-{4-[(1s,3ar,4s,6ar)-4-(3,5-dimethoxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0188844 ((2r,3r,4s,5s,6r)-2-{4-[(1s,3ar,4s,6ar)-4-(3,5-dimethoxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0188844 ((2r,3r,4s,5s,6r)-2-{4-[(1s,3ar,4s,6ar)-4-(3,5-dimethoxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0188844 ((2r,3r,4s,5s,6r)-2-{4-[(1s,3ar,4s,6ar)-4-(3,5-dimethoxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0188844 ((2r,3r,4s,5s,6r)-2-{4-[(1s,3ar,4s,6ar)-4-(3,5-dimethoxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0188844 ((2r,3r,4s,5s,6r)-2-{4-[(1s,3ar,4s,6ar)-4-(3,5-dimethoxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0188844 ((2r,3r,4s,5s,6r)-2-{4-[(1s,3ar,4s,6ar)-4-(3,5-dimethoxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0188844 ((2r,3r,4s,5s,6r)-2-{4-[(1s,3ar,4s,6ar)-4-(3,5-dimethoxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0188844 ((2r,3r,4s,5s,6r)-2-{4-[(1s,3ar,4s,6ar)-4-(3,5-dimethoxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0188844 ((2r,3r,4s,5s,6r)-2-{4-[(1s,3ar,4s,6ar)-4-(3,5-dimethoxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)