NP-MRD: Showing NP-Card for (2s,3r,4s,5s,6r)-2-{[(2s,3r,4s,5r,6r)-2-{[(11s)-11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(18),2,4,6(19),14,16-hexaen-5-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0309544)

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Record Information

Version

2.0

Created at

2022-09-11 04:12:29 UTC

Updated at

2022-09-11 04:12:30 UTC

NP-MRD ID

NP0309544

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5s,6r)-2-{[(2s,3r,4s,5r,6r)-2-{[(11s)-11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(18),2,4,6(19),14,16-hexaen-5-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Description

(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(11S)-11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]Nonadeca-1(17),2,4,6(19),14(18),15-hexaen-5-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the class of organic compounds known as meta,meta-bridged biphenyls. These are cyclic diarylheptanoids where the two aryl groups are linked to each other by an ether group conjugated to their 3-position. (2s,3r,4s,5s,6r)-2-{[(2s,3r,4s,5r,6r)-2-{[(11s)-11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(18),2,4,6(19),14,16-hexaen-5-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol is found in Morella rubra. Based on a literature review very few articles have been published on (2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(11S)-11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]Nonadeca-1(17),2,4,6(19),14(18),15-hexaen-5-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112206122D          

 48 52  0  0  1  0            999 V2000
    4.1582    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7656   -0.6381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          2D

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 14 58  1  1
 15 59  1  0
 16 60  1  6
 18 61  1  1
 20 62  1  1
 21 63  1  0
 21 64  1  0
 22 65  1  0
 23 66  1  6
 24 67  1  0
 25 68  1  1
 26 69  1  0
 27 70  1  6
 28 71  1  0
 29 72  1  1
 30 73  1  0
  5 52  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
 48 94  1  0
 41 89  1  0
 41 90  1  0
 40 87  1  0
 40 88  1  0
 38 85  1  1
 39 86  1  0
 37 83  1  0
 37 84  1  0
 36 81  1  0
 36 82  1  0
 35 79  1  0
 35 80  1  0
 34 77  1  0
 34 78  1  0
 43 91  1  0
 44 92  1  0
 46 93  1  0
M  END


  Mrv1652309112206122D          

 48 52  0  0  1  0            999 V2000
    4.1582    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7656   -0.6381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976   -1.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7928   -2.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2980   -2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0892   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4823   -1.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3018   -1.8718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6294   -1.1146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1375   -0.4523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4651    0.3048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9732    0.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3008    1.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2846    0.3997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6122    1.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7766   -0.2626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5961   -0.1677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9237    0.5894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4318    1.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7594    2.0089    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2675    2.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5951    3.4283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5789    2.1037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9065    2.8609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0708    1.4414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8904    1.5363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7432    0.6843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2351    0.0220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4489   -1.0198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9409   -1.6821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0206   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3819   -0.5412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9202    0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1114   -3.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3339   -4.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8697   -4.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0450   -4.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6134   -4.1940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2203   -4.9193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7887   -4.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3571   -3.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7503   -2.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3187   -2.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7118   -1.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5365   -1.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9297   -0.6119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9681   -2.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750   -2.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  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  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  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  6  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  1  0  0  0
 16 29  1  0  0  0  0
  9 29  1  0  0  0  0
 29 30  1  1  0  0  0
  7 31  2  0  0  0  0
  3 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  6 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
  4 47  1  0  0  0  0
 47 48  2  0  0  0  0
 42 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0309544

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)C2=CC(=C1OC)C1=CC(CC[C@@H](O)CCCC2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H46O15/c1-43-29-19-12-16(5-3-4-6-17(36)9-7-15-8-10-20(37)18(19)11-15)28(31(29)44-2)47-33-27(42)30(24(39)22(14-35)46-33)48-32-26(41)25(40)23(38)21(13-34)45-32/h8,10-12,17,21-27,30,32-42H,3-7,9,13-14H2,1-2H3/t17-,21+,22+,23+,24+,25-,26+,27+,30-,32-,33-/m0/s1

> <INCHI_KEY>
XMKXFSLOVIEGBT-VIAGNOAVSA-N

> <FORMULA>
C33H46O15

> <MOLECULAR_WEIGHT>
682.716

> <EXACT_MASS>
682.283670781

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
69.64287272571484

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(11S)-11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1^{2,6}]nonadeca-1(18),2,4,6(19),14,16-hexaen-5-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
0.05833593833333356

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.936372414254256

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.789399407475447

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083565339608

> <JCHEM_POLAR_SURFACE_AREA>
237.44999999999996

> <JCHEM_REFRACTIVITY>
165.59480000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(11S)-11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1^{2,6}]nonadeca-1(18),2,4,6(19),14,16-hexaen-5-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       7.762   0.163   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.029  -1.191   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.836  -2.503   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.080  -3.767   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.023  -5.164   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.500  -5.600   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.234  -3.671   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      11.763  -3.494   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      12.375  -2.081   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      11.457  -0.844   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      12.068   0.569   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.150   1.805   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.761   3.219   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      13.598   0.746   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      14.210   2.159   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      14.516  -0.490   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      16.046  -0.313   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      16.658   1.100   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      15.739   2.337   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      16.351   3.750   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.433   4.986   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      16.044   6.400   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      17.881   3.927   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      18.492   5.340   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      18.799   2.691   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      20.329   2.868   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      18.187   1.277   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      19.106   0.041   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      13.905  -1.904   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      14.823  -3.140   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.372  -2.395   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      10.046  -1.010   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       9.184   0.266   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.541  -7.140   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.090  -7.655   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.223  -9.100   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.684  -9.141   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.878  -7.829   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.145  -9.183   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.339  -7.870   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.533  -6.558   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.267  -5.204   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.462  -3.891   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.195  -2.538   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.735  -2.496   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       5.469  -1.142   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       5.540  -3.809   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.807  -5.162   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   31                                                  
CONECT    4    3    5   47                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   34                                                  
CONECT    7    6    8   31                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   29                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   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    9   30                                                  
CONECT   30   29                                                            
CONECT   31    7    3   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34    6   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   48                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45    4   48                                                  
CONECT   48   47   42                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₆O₁₅

Average Mass

682.7160 Da

Monoisotopic Mass

682.28367 Da

IUPAC Name

(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(11S)-11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1^{2,6}]nonadeca-1(18),2,4,6(19),14,16-hexaen-5-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)C2=CC(=C1OC)C1=CC(CC[C@@H](O)CCCC2)=CC=C1O

InChI Identifier

InChI=1S/C33H46O15/c1-43-29-19-12-16(5-3-4-6-17(36)9-7-15-8-10-20(37)18(19)11-15)28(31(29)44-2)47-33-27(42)30(24(39)22(14-35)46-33)48-32-26(41)25(40)23(38)21(13-34)45-32/h8,10-12,17,21-27,30,32-42H,3-7,9,13-14H2,1-2H3/t17-,21+,22+,23+,24+,25-,26+,27+,30-,32-,33-/m0/s1

InChI Key

XMKXFSLOVIEGBT-VIAGNOAVSA-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
Morella rubra	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as meta,meta-bridged biphenyls. These are cyclic diarylheptanoids where the two aryl groups are linked to each other by an ether group conjugated to their 3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Cyclic diarylheptanoids

Direct Parent

Meta,meta-bridged biphenyls

Alternative Parents

Substituents

Meta,meta-bridged biphenyl
Phenolic glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Oxane
Secondary alcohol
Acetal
Oxacycle
Ether
Organoheterocyclic compound
Polyol
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary 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	0.058	ChemAxon
pKa (Strongest Acidic)	9.79	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	237.45 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	165.59 m³·mol⁻¹	ChemAxon
Polarizability	69.64 Å³	ChemAxon
Number of Rings	5	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

163041103

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-{[(2s,3r,4s,5r,6r)-2-{[(11s)-11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(18),2,4,6(19),14,16-hexaen-5-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0309544)

MOL for NP0309544 ((2s,3r,4s,5s,6r)-2-{[(2s,3r,4s,5r,6r)-2-{[(11s)-11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(18),2,4,6(19),14,16-hexaen-5-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0309544 ((2s,3r,4s,5s,6r)-2-{[(2s,3r,4s,5r,6r)-2-{[(11s)-11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(18),2,4,6(19),14,16-hexaen-5-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0309544 ((2s,3r,4s,5s,6r)-2-{[(2s,3r,4s,5r,6r)-2-{[(11s)-11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(18),2,4,6(19),14,16-hexaen-5-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0309544 ((2s,3r,4s,5s,6r)-2-{[(2s,3r,4s,5r,6r)-2-{[(11s)-11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(18),2,4,6(19),14,16-hexaen-5-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0309544 ((2s,3r,4s,5s,6r)-2-{[(2s,3r,4s,5r,6r)-2-{[(11s)-11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(18),2,4,6(19),14,16-hexaen-5-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0309544 ((2s,3r,4s,5s,6r)-2-{[(2s,3r,4s,5r,6r)-2-{[(11s)-11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(18),2,4,6(19),14,16-hexaen-5-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0309544 ((2s,3r,4s,5s,6r)-2-{[(2s,3r,4s,5r,6r)-2-{[(11s)-11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(18),2,4,6(19),14,16-hexaen-5-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0309544 ((2s,3r,4s,5s,6r)-2-{[(2s,3r,4s,5r,6r)-2-{[(11s)-11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(18),2,4,6(19),14,16-hexaen-5-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0309544 ((2s,3r,4s,5s,6r)-2-{[(2s,3r,4s,5r,6r)-2-{[(11s)-11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(18),2,4,6(19),14,16-hexaen-5-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0309544 ((2s,3r,4s,5s,6r)-2-{[(2s,3r,4s,5r,6r)-2-{[(11s)-11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(18),2,4,6(19),14,16-hexaen-5-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)