NP-MRD: Showing NP-Card for (+)-(7S,8S)-4-hydroxy-3,3',5'-trimethoxy- 8',9'-dinor-8,4'-oxyneoligna-7,+ (NP0035966)

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Record Information

Version

2.0

Created at

2021-06-20 19:15:56 UTC

Updated at

2021-06-30 00:07:21 UTC

NP-MRD ID

NP0035966

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-(7S,8S)-4-hydroxy-3,3',5'-trimethoxy- 8',9'-dinor-8,4'-oxyneoligna-7,+

Provided By

JEOL Database JEOL Logo

Description

(+)-(7S,8S)-4-hydroxy-3,3',5'-trimethoxy-8',9'-dinor-8,4'-oxyneolignan-7,9-diol-7'-oic acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. (+)-(7S,8S)-4-hydroxy-3,3',5'-trimethoxy- 8',9'-dinor-8,4'-oxyneoligna-7,+ is found in Bambusa emeiensis and Sinocalamus affinis. (+)-(7S,8S)-4-hydroxy-3,3',5'-trimethoxy- 8',9'-dinor-8,4'-oxyneoligna-7,+ was first documented in 2011 (Xiong, L., et al.). Based on a literature review very few articles have been published on (+)-(7S,8S)-4-hydroxy-3,3',5'-trimethoxy-8',9'-dinor-8,4'-oxyneolignan-7,9-diol-7'-oic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121153D          

 50 51  0  0  0  0            999 V2000
   -3.7226   -1.0599   -4.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306202121153D          

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    1.3070    2.3781   -0.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1427    2.1869   -1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907    0.9216   -1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7676   -1.4678    1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2766   -2.6935    0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5582   -2.8615   -3.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
 27  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
 25 26  2  0  0  0  0
 22 21  1  0  0  0  0
  3  2  1  0  0  0  0
 14 15  1  0  0  0  0
 27 28  1  0  0  0  0
  2  1  1  0  0  0  0
 25  5  1  0  0  0  0
 22 23  1  0  0  0  0
 21 17  2  0  0  0  0
 23 24  1  0  0  0  0
 12 22  2  0  0  0  0
 12 11  1  0  0  0  0
 17 16  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 16 13  2  0  0  0  0
  6  7  1  0  0  0  0
 13 12  1  0  0  0  0
 17 18  1  0  0  0  0
 26 27  1  0  0  0  0
 18 20  1  0  0  0  0
 13 14  1  0  0  0  0
 18 19  2  0  0  0  0
 21 44  1  0  0  0  0
 16 42  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
  4 32  1  0  0  0  0
 26 49  1  0  0  0  0
 28 50  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
 25 48  1  0  0  0  0
  6 33  1  1  0  0  0
  8 35  1  6  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
  7 34  1  0  0  0  0
 20 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035966

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C([H])C(OC([H])([H])[H])=C(O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])C2=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C2[H])C(OC([H])([H])[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O9/c1-25-13-6-10(4-5-12(13)21)17(22)16(9-20)28-18-14(26-2)7-11(19(23)24)8-15(18)27-3/h4-8,16-17,20-22H,9H2,1-3H3,(H,23,24)/t16-,17-/m0/s1

> <INCHI_KEY>
MQVYKIDHPDISFD-IRXDYDNUSA-N

> <FORMULA>
C19H22O9

> <MOLECULAR_WEIGHT>
394.376

> <EXACT_MASS>
394.126382288

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
39.40001436543216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(1S,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxybenzoic acid

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
1.160381573

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.90870611578371

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9038385855348645

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9898435219188695

> <JCHEM_POLAR_SURFACE_AREA>
134.91

> <JCHEM_REFRACTIVITY>
97.6855

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[(1S,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 50 51  0  0  0  0  0  0  0  0999 V2000
   -3.7226   -1.0599   -4.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7935   -1.7884   -3.5804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9538   -1.6454   -2.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0987   -0.9589   -1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3800   -0.8809    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4449   -0.1610    0.9657 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0385    1.0644    0.3280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1874   -0.9822    1.3461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5270   -2.3011    2.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1617   -2.0591    3.3115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317   -0.1425    2.2630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0722   -0.3283    2.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833   -1.0344    3.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2183   -1.5189    4.1829 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4145   -2.2135    5.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666   -1.1973    3.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6844   -0.6405    2.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1560   -0.7910    1.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476   -0.3377    1.0332 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6894   -1.5036    2.9326 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0225    0.0922    1.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406    0.2654    1.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1013    0.9892    0.2058 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5948    1.6457   -0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5339   -1.5091    0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3873   -2.2046   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0892   -2.2669   -1.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9421   -2.9563   -2.5145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7609   -1.2270   -5.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7547   -1.4253   -3.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8304    0.0159   -3.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2070   -0.4606   -1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9841    0.1476    1.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2256    1.3466    0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6079   -1.1948    0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6179   -2.8765    2.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1791   -2.9374    1.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5150   -1.5367    3.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1203   -1.5653    5.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9040   -3.1247    4.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3625   -2.5111    5.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5064   -1.7476    3.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6492   -1.5199    2.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6137    0.5218    0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3070    2.3781   -0.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1427    2.1869   -1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907    0.9216   -1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7676   -1.4678    1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2766   -2.6935    0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5582   -2.8615   -3.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
 27  3  2  0
  3  4  1  0
  4  5  2  0
 25 26  2  0
 22 21  1  0
  3  2  1  0
 14 15  1  0
 27 28  1  0
  2  1  1  0
 25  5  1  0
 22 23  1  0
 21 17  2  0
 23 24  1  0
 12 22  2  0
 12 11  1  0
 17 16  1  0
  5  6  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 16 13  2  0
  6  7  1  0
 13 12  1  0
 17 18  1  0
 26 27  1  0
 18 20  1  0
 13 14  1  0
 18 19  2  0
 21 44  1  0
 16 42  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 24 45  1  0
 24 46  1  0
 24 47  1  0
  4 32  1  0
 26 49  1  0
 28 50  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 25 48  1  0
  6 33  1  1
  8 35  1  6
  9 36  1  0
  9 37  1  0
 10 38  1  0
  7 34  1  0
 20 43  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.723  -1.060  -4.170  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.793  -1.788  -3.580  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.954  -1.645  -2.225  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.099  -0.959  -1.363  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.380  -0.881   0.016  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.445  -0.161   0.966  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.038   1.064   0.328  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.187  -0.982   1.346  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.527  -2.301   2.057  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.162  -2.059   3.312  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.432  -0.143   2.263  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.072  -0.328   2.157  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.583  -1.034   3.181  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.218  -1.519   4.183  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.415  -2.213   5.251  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.967  -1.197   3.109  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.684  -0.641   2.040  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.156  -0.791   1.926  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.848  -0.338   1.033  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.689  -1.504   2.933  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.022   0.092   1.043  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.641   0.265   1.101  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.101   0.989   0.206  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.595   1.646  -0.847  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.534  -1.509   0.514  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.387  -2.205  -0.341  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.089  -2.267  -1.695  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.942  -2.956  -2.515  0.00  0.00           O+0
HETATM   29  H   UNK     0      -3.761  -1.227  -5.251  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.755  -1.425  -3.811  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.830   0.016  -3.995  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.207  -0.461  -1.731  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.984   0.148   1.869  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.226   1.347   0.792  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.608  -1.195   0.438  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.618  -2.877   2.258  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.179  -2.937   1.452  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.515  -1.537   3.829  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.120  -1.565   5.781  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.904  -3.125   4.892  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.363  -2.511   5.962  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.506  -1.748   3.873  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.649  -1.520   2.730  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.614   0.522   0.239  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.307   2.378  -0.453  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.143   2.187  -1.447  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.091   0.922  -1.502  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.768  -1.468   1.577  0.00  0.00           H+0
HETATM   49  H   UNK     0      -7.277  -2.693   0.045  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.558  -2.861  -3.408  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    3    1                                                       
CONECT    3   27    4    2                                                  
CONECT    4    3    5   32                                                  
CONECT    5    4   25    6                                                  
CONECT    6    5    8    7   33                                             
CONECT    7    6   34                                                       
CONECT    8    6    9   11   35                                             
CONECT    9    8   10   36   37                                             
CONECT   10    9   38                                                       
CONECT   11   12    8                                                       
CONECT   12   22   11   13                                                  
CONECT   13   16   12   14                                                  
CONECT   14   15   13                                                       
CONECT   15   14   39   40   41                                             
CONECT   16   17   13   42                                                  
CONECT   17   21   16   18                                                  
CONECT   18   17   20   19                                                  
CONECT   19   18                                                            
CONECT   20   18   43                                                       
CONECT   21   22   17   44                                                  
CONECT   22   21   23   12                                                  
CONECT   23   22   24                                                       
CONECT   24   23   45   46   47                                             
CONECT   25   26    5   48                                                  
CONECT   26   25   27   49                                                  
CONECT   27    3   28   26                                                  
CONECT   28   27   50                                                       
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    4                                                            
CONECT   33    6                                                            
CONECT   34    7                                                            
CONECT   35    8                                                            
CONECT   36    9                                                            
CONECT   37    9                                                            
CONECT   38   10                                                            
CONECT   39   15                                                            
CONECT   40   15                                                            
CONECT   41   15                                                            
CONECT   42   16                                                            
CONECT   43   20                                                            
CONECT   44   21                                                            
CONECT   45   24                                                            
CONECT   46   24                                                            
CONECT   47   24                                                            
CONECT   48   25                                                            
CONECT   49   26                                                            
CONECT   50   28                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  102    0
END

RDKit          3D

50 51  0  0  0  0  0  0  0  0999 V2000
   -3.7226   -1.0599   -4.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7935   -1.7884   -3.5804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9538   -1.6454   -2.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0987   -0.9589   -1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3800   -0.8809    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4449   -0.1610    0.9657 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0385    1.0644    0.3280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1874   -0.9822    1.3461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5270   -2.3011    2.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1617   -2.0591    3.3115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317   -0.1425    2.2630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0722   -0.3283    2.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833   -1.0344    3.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2183   -1.5189    4.1829 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4145   -2.2135    5.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666   -1.1973    3.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6844   -0.6405    2.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1560   -0.7910    1.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476   -0.3377    1.0332 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6894   -1.5036    2.9326 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0225    0.0922    1.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406    0.2654    1.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1013    0.9892    0.2058 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5948    1.6457   -0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5339   -1.5091    0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3873   -2.2046   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0892   -2.2669   -1.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9421   -2.9563   -2.5145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7609   -1.2270   -5.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7547   -1.4253   -3.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8304    0.0159   -3.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2070   -0.4606   -1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9841    0.1476    1.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2256    1.3466    0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6079   -1.1948    0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6179   -2.8765    2.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1791   -2.9374    1.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5150   -1.5367    3.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1203   -1.5653    5.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9040   -3.1247    4.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3625   -2.5111    5.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5064   -1.7476    3.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6492   -1.5199    2.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6137    0.5218    0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3070    2.3781   -0.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1427    2.1869   -1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907    0.9216   -1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7676   -1.4678    1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2766   -2.6935    0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5582   -2.8615   -3.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
 27  3  2  0
  3  4  1  0
  4  5  2  0
 25 26  2  0
 22 21  1  0
  3  2  1  0
 14 15  1  0
 27 28  1  0
  2  1  1  0
 25  5  1  0
 22 23  1  0
 21 17  2  0
 23 24  1  0
 12 22  2  0
 12 11  1  0
 17 16  1  0
  5  6  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 16 13  2  0
  6  7  1  0
 13 12  1  0
 17 18  1  0
 26 27  1  0
 18 20  1  0
 13 14  1  0
 18 19  2  0
 21 44  1  0
 16 42  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 24 45  1  0
 24 46  1  0
 24 47  1  0
  4 32  1  0
 26 49  1  0
 28 50  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 25 48  1  0
  6 33  1  1
  8 35  1  6
  9 36  1  0
  9 37  1  0
 10 38  1  0
  7 34  1  0
 20 43  1  0
M  END

View in JSmol

Synonyms

Value	Source
(+)-(7S,8S)-4-Hydroxy-3,3',5'-trimethoxy-8',9'-dinor-8,4'-oxyneolignan-7,9-diol-7'-Oate	Generator

Chemical Formula

C₁₉H₂₂O₉

Average Mass

394.3760 Da

Monoisotopic Mass

394.12638 Da

IUPAC Name

4-{[(1S,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxybenzoic acid

Traditional Name

4-{[(1S,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxybenzoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C1=C([H])C(OC([H])([H])[H])=C(O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])C2=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C2[H])C(OC([H])([H])[H])=C1[H]

InChI Identifier

InChI=1S/C19H22O9/c1-25-13-6-10(4-5-12(13)21)17(22)16(9-20)28-18-14(26-2)7-11(19(23)24)8-15(18)27-3/h4-8,16-17,20-22H,9H2,1-3H3,(H,23,24)/t16-,17-/m0/s1

InChI Key

MQVYKIDHPDISFD-IRXDYDNUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Bambusa emeiensis	LOTUS Database	35616633
Sinocalamus affinis	JEOL database	Xiong, L., et al, J. Nat. Prod. 74, 1188 (2011)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.19	ALOGPS
logP	1.16	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	3.9	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	134.91 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	97.69 m³·mol⁻¹	ChemAxon
Polarizability	39.4 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

26607222

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

67624

Good Scents ID

Not Available

References

General References

Xiong, L., et al. (2011). Xiong, L., et al, J. Nat. Prod. 74, 1188 (2011). J. Nat. Prod..

Showing NP-Card for (+)-(7S,8S)-4-hydroxy-3,3',5'-trimethoxy- 8',9'-dinor-8,4'-oxyneoligna-7,+ (NP0035966)

MOL for NP0035966 ((+)-(7S,8S)-4-hydroxy-3,3',5'-trimethoxy- 8',9'-dinor-8,4'-oxyneoligna-7,+)

3D MOL for NP0035966 ((+)-(7S,8S)-4-hydroxy-3,3',5'-trimethoxy- 8',9'-dinor-8,4'-oxyneoligna-7,+)

3D SDF for NP0035966 ((+)-(7S,8S)-4-hydroxy-3,3',5'-trimethoxy- 8',9'-dinor-8,4'-oxyneoligna-7,+)

3D-SDF for NP0035966 ((+)-(7S,8S)-4-hydroxy-3,3',5'-trimethoxy- 8',9'-dinor-8,4'-oxyneoligna-7,+)

PDB for NP0035966 ((+)-(7S,8S)-4-hydroxy-3,3',5'-trimethoxy- 8',9'-dinor-8,4'-oxyneoligna-7,+)

3D PDB for NP0035966 ((+)-(7S,8S)-4-hydroxy-3,3',5'-trimethoxy- 8',9'-dinor-8,4'-oxyneoligna-7,+)

SMILES for NP0035966 ((+)-(7S,8S)-4-hydroxy-3,3',5'-trimethoxy- 8',9'-dinor-8,4'-oxyneoligna-7,+)

INCHI for NP0035966 ((+)-(7S,8S)-4-hydroxy-3,3',5'-trimethoxy- 8',9'-dinor-8,4'-oxyneoligna-7,+)

Structure for NP0035966 ((+)-(7S,8S)-4-hydroxy-3,3',5'-trimethoxy- 8',9'-dinor-8,4'-oxyneoligna-7,+)

3D Structure for NP0035966 ((+)-(7S,8S)-4-hydroxy-3,3',5'-trimethoxy- 8',9'-dinor-8,4'-oxyneoligna-7,+)