NP-MRD: Showing NP-Card for (7'S,8'S)-5-O-demethyl-4'-O-methylbilagrewin (NP0033523)

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Record Information

Version

2.0

Created at

2021-06-20 17:31:24 UTC

Updated at

2021-06-30 00:03:20 UTC

NP-MRD ID

NP0033523

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(7'S,8'S)-5-O-demethyl-4'-O-methylbilagrewin

Provided By

JEOL Database JEOL Logo

Description

CHEMBL255299 belongs to the class of organic compounds known as phenylbenzo-1,4-dioxanes. These are benzo-1,3-dioxanes having a phenyl group attached to the 1,4-dioxane moiety. (7'S,8'S)-5-O-demethyl-4'-O-methylbilagrewin is found in Zanthoxylum avicennae. (7'S,8'S)-5-O-demethyl-4'-O-methylbilagrewin was first documented in 2008 (Chen, J. -J., et al.). Based on a literature review very few articles have been published on CHEMBL255299.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202119313D          

 51 53  0  0  0  0            999 V2000
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    0.9014   -1.3327   -3.5552 O   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


  Mrv1652306202119313D          

 51 53  0  0  0  0            999 V2000
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   -5.3599    1.4357   -3.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7155    1.0582   -2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016    0.9042   -6.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4359   -0.5696   -6.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1489    0.1968   -6.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0  0  0  0
 13 38  1  0  0  0  0
  5 23  1  0  0  0  0
 19 20  1  0  0  0  0
 23 24  2  0  0  0  0
 10  9  1  0  0  0  0
 24 27  1  0  0  0  0
 20  6  1  0  0  0  0
 27  3  2  0  0  0  0
  9  8  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  7  1  0  0  0  0
  3  2  1  0  0  0  0
  7  8  1  0  0  0  0
  2  1  1  0  0  0  0
 16 15  1  0  0  0  0
 27 28  1  0  0  0  0
  6  5  1  0  0  0  0
 24 25  1  0  0  0  0
 18 16  2  0  0  0  0
 25 26  1  0  0  0  0
 10 11  1  0  0  0  0
 20 21  1  0  0  0  0
  8 18  1  0  0  0  0
 21 22  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 15 10  2  0  0  0  0
 16 17  1  0  0  0  0
 12 13  1  0  0  0  0
 28 29  1  0  0  0  0
 15 39  1  0  0  0  0
  9 35  1  0  0  0  0
 20 41  1  6  0  0  0
  6 34  1  1  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 23 45  1  0  0  0  0
  4 33  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 17 40  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0033523

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(OC2=C([H])C(\C([H])=C(/[H])C([H])=O)=C1[H])C1=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O8/c1-25-15-9-13(10-16(26-2)21(15)27-3)19-18(11-23)29-20-14(24)7-12(5-4-6-22)8-17(20)28-19/h4-10,18-19,23-24H,11H2,1-3H3/b5-4+/t18-,19-/m0/s1

> <INCHI_KEY>
ADJSJZWPHSSENG-OJBOGMDESA-N

> <FORMULA>
C21H22O8

> <MOLECULAR_WEIGHT>
402.399

> <EXACT_MASS>
402.131467668

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
42.122000191802286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-[(2S,3S)-8-hydroxy-2-(hydroxymethyl)-3-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enal

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
1.867928659666667

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.562000679015615

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.805145304996042

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9904940525924113

> <JCHEM_POLAR_SURFACE_AREA>
103.68000000000002

> <JCHEM_REFRACTIVITY>
104.70769999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-[(2S,3S)-8-hydroxy-2-(hydroxymethyl)-3-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enal

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 51 53  0  0  0  0  0  0  0  0999 V2000
    0.4327   -2.5850   -4.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9014   -1.3327   -3.5552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825   -0.4858   -3.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2259    0.2052   -1.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6863    1.1065   -1.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714    1.8292   -0.0749 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9714    2.3426   -0.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4639    2.7863    1.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6112    3.5828    0.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739    4.1056    2.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3913    4.9306    2.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6990    5.7975    1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9397    6.5921    1.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2421    7.3934    0.3563 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5833    3.7891    3.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500    2.9827    3.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072    2.6937    4.6235 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8887    2.4689    2.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2188    1.6727    2.3700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892    0.9181    1.1635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8912    0.3235    1.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8823    1.3505    1.3977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9257    1.3075   -2.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2433    0.6406   -3.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4252    0.7847   -3.8752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4687    1.5015   -3.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2987   -0.2327   -3.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5982   -0.8618   -4.9494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2218   -0.0248   -6.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2572   -2.5274   -5.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262   -3.3211   -3.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4596   -2.9402   -3.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1914    0.0309   -1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0270    2.7057    0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0561    3.7869   -0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0407    4.8135    2.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0814    5.9767    0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5729    6.4240    2.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9944    4.1672    4.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483    2.1069    4.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2407    0.0979    1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1499   -0.3575    0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9527   -0.2376    2.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6736    1.8977    2.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6316    1.9952   -1.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2115    2.5608   -3.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3599    1.4357   -3.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7155    1.0582   -2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016    0.9042   -6.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4359   -0.5696   -6.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1489    0.1968   -6.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
 13 38  1  0
  5 23  1  0
 19 20  1  0
 23 24  2  0
 10  9  1  0
 24 27  1  0
 20  6  1  0
 27  3  2  0
  9  8  2  0
  3  4  1  0
  4  5  2  0
  6  7  1  0
  3  2  1  0
  7  8  1  0
  2  1  1  0
 16 15  1  0
 27 28  1  0
  6  5  1  0
 24 25  1  0
 18 16  2  0
 25 26  1  0
 10 11  1  0
 20 21  1  0
  8 18  1  0
 21 22  1  0
 11 12  2  0
 13 14  2  0
 15 10  2  0
 16 17  1  0
 12 13  1  0
 28 29  1  0
 15 39  1  0
  9 35  1  0
 20 41  1  6
  6 34  1  1
 11 36  1  0
 12 37  1  0
 23 45  1  0
  4 33  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 26 46  1  0
 26 47  1  0
 26 48  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 17 40  1  0
 29 49  1  0
 29 50  1  0
 29 51  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       0.433  -2.585  -4.050  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.901  -1.333  -3.555  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.083  -0.486  -3.116  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.226   0.205  -1.942  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.686   1.107  -1.373  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.371   1.829  -0.075  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.971   2.343  -0.189  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.464   2.786   1.008  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.611   3.583   0.955  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.174   4.106   2.130  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.391   4.931   2.122  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.699   5.798   1.147  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.940   6.592   1.231  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.242   7.393   0.356  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.583   3.789   3.360  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.450   2.983   3.402  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.907   2.694   4.624  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.889   2.469   2.236  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.219   1.673   2.370  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.489   0.918   1.163  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.891   0.324   1.342  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.882   1.351   1.398  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.926   1.308  -2.006  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.243   0.641  -3.193  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.425   0.785  -3.875  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.469   1.502  -3.229  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.299  -0.233  -3.764  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.598  -0.862  -4.949  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.222  -0.025  -6.044  0.00  0.00           C+0
HETATM   30  H   UNK     0       0.257  -2.527  -5.127  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.226  -3.321  -3.887  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.460  -2.940  -3.522  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.191   0.031  -1.470  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.027   2.706   0.025  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.056   3.787  -0.016  0.00  0.00           H+0
HETATM   36  H   UNK     0       5.041   4.814   2.988  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.081   5.977   0.276  0.00  0.00           H+0
HETATM   38  H   UNK     0       6.573   6.424   2.118  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.994   4.167   4.293  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.148   2.107   4.446  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.241   0.098   1.121  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.150  -0.358   0.527  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.953  -0.238   2.281  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.674   1.898   2.178  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.632   1.995  -1.548  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.212   2.561  -3.128  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.360   1.436  -3.861  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.715   1.058  -2.258  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.802   0.904  -6.058  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.436  -0.570  -6.969  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.149   0.197  -6.024  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    3    1                                                       
CONECT    3   27    4    2                                                  
CONECT    4    3    5   33                                                  
CONECT    5   23    4    6                                                  
CONECT    6   20    7    5   34                                             
CONECT    7    6    8                                                       
CONECT    8    9    7   18                                                  
CONECT    9   10    8   35                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12   36                                                  
CONECT   12   11   13   37                                                  
CONECT   13   38   14   12                                                  
CONECT   14   13                                                            
CONECT   15   16   10   39                                                  
CONECT   16   15   18   17                                                  
CONECT   17   16   40                                                       
CONECT   18   19   16    8                                                  
CONECT   19   18   20                                                       
CONECT   20   19    6   21   41                                             
CONECT   21   20   22   42   43                                             
CONECT   22   21   44                                                       
CONECT   23    5   24   45                                                  
CONECT   24   23   27   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   46   47   48                                             
CONECT   27   24    3   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   49   50   51                                             
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    4                                                            
CONECT   34    6                                                            
CONECT   35    9                                                            
CONECT   36   11                                                            
CONECT   37   12                                                            
CONECT   38   13                                                            
CONECT   39   15                                                            
CONECT   40   17                                                            
CONECT   41   20                                                            
CONECT   42   21                                                            
CONECT   43   21                                                            
CONECT   44   22                                                            
CONECT   45   23                                                            
CONECT   46   26                                                            
CONECT   47   26                                                            
CONECT   48   26                                                            
CONECT   49   29                                                            
CONECT   50   29                                                            
CONECT   51   29                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  106    0
END

RDKit          3D

51 53  0  0  0  0  0  0  0  0999 V2000
    0.4327   -2.5850   -4.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9014   -1.3327   -3.5552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825   -0.4858   -3.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2259    0.2052   -1.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6863    1.1065   -1.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714    1.8292   -0.0749 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9714    2.3426   -0.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4639    2.7863    1.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6112    3.5828    0.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739    4.1056    2.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3913    4.9306    2.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6990    5.7975    1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9397    6.5921    1.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2421    7.3934    0.3563 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5833    3.7891    3.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500    2.9827    3.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072    2.6937    4.6235 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8887    2.4689    2.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2188    1.6727    2.3700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892    0.9181    1.1635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8912    0.3235    1.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8823    1.3505    1.3977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9257    1.3075   -2.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2433    0.6406   -3.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4252    0.7847   -3.8752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4687    1.5015   -3.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2987   -0.2327   -3.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5982   -0.8618   -4.9494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2218   -0.0248   -6.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2572   -2.5274   -5.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262   -3.3211   -3.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4596   -2.9402   -3.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1914    0.0309   -1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0270    2.7057    0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0561    3.7869   -0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0407    4.8135    2.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0814    5.9767    0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5729    6.4240    2.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9944    4.1672    4.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483    2.1069    4.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2407    0.0979    1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1499   -0.3575    0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9527   -0.2376    2.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6736    1.8977    2.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6316    1.9952   -1.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2115    2.5608   -3.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3599    1.4357   -3.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7155    1.0582   -2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016    0.9042   -6.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4359   -0.5696   -6.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1489    0.1968   -6.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
 13 38  1  0
  5 23  1  0
 19 20  1  0
 23 24  2  0
 10  9  1  0
 24 27  1  0
 20  6  1  0
 27  3  2  0
  9  8  2  0
  3  4  1  0
  4  5  2  0
  6  7  1  0
  3  2  1  0
  7  8  1  0
  2  1  1  0
 16 15  1  0
 27 28  1  0
  6  5  1  0
 24 25  1  0
 18 16  2  0
 25 26  1  0
 10 11  1  0
 20 21  1  0
  8 18  1  0
 21 22  1  0
 11 12  2  0
 13 14  2  0
 15 10  2  0
 16 17  1  0
 12 13  1  0
 28 29  1  0
 15 39  1  0
  9 35  1  0
 20 41  1  6
  6 34  1  1
 11 36  1  0
 12 37  1  0
 23 45  1  0
  4 33  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
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 26 47  1  0
 26 48  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 17 40  1  0
 29 49  1  0
 29 50  1  0
 29 51  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₂O₈

Average Mass

402.3990 Da

Monoisotopic Mass

402.13147 Da

IUPAC Name

(2E)-3-[(2S,3S)-8-hydroxy-2-(hydroxymethyl)-3-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enal

Traditional Name

(2E)-3-[(2S,3S)-8-hydroxy-2-(hydroxymethyl)-3-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enal

CAS Registry Number

Not Available

SMILES

[H]OC1=C2O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(OC2=C([H])C(\C([H])=C(/[H])C([H])=O)=C1[H])C1=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C1[H]

InChI Identifier

InChI=1S/C21H22O8/c1-25-15-9-13(10-16(26-2)21(15)27-3)19-18(11-23)29-20-14(24)7-12(5-4-6-22)8-17(20)28-19/h4-10,18-19,23-24H,11H2,1-3H3/b5-4+/t18-,19-/m0/s1

InChI Key

ADJSJZWPHSSENG-OJBOGMDESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Zanthoxylum avicennae	JEOL database	Chen, J. -J., et al, J. Nat. Prod. 71, 212 (2008)

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	1.9	ALOGPS
logP	1.87	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	9.81	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	103.68 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	104.71 m³·mol⁻¹	ChemAxon
Polarizability	42.12 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

23314727

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24800018

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chen, J. -J., et al. (2008). Chen, J. -J., et al, J. Nat. Prod. 71, 212 (2008) . J. Nat. Prod..

Showing NP-Card for (7'S,8'S)-5-O-demethyl-4'-O-methylbilagrewin (NP0033523)

MOL for NP0033523 ((7'S,8'S)-5-O-demethyl-4'-O-methylbilagrewin)

3D MOL for NP0033523 ((7'S,8'S)-5-O-demethyl-4'-O-methylbilagrewin)

3D SDF for NP0033523 ((7'S,8'S)-5-O-demethyl-4'-O-methylbilagrewin)

3D-SDF for NP0033523 ((7'S,8'S)-5-O-demethyl-4'-O-methylbilagrewin)

PDB for NP0033523 ((7'S,8'S)-5-O-demethyl-4'-O-methylbilagrewin)

3D PDB for NP0033523 ((7'S,8'S)-5-O-demethyl-4'-O-methylbilagrewin)

SMILES for NP0033523 ((7'S,8'S)-5-O-demethyl-4'-O-methylbilagrewin)

INCHI for NP0033523 ((7'S,8'S)-5-O-demethyl-4'-O-methylbilagrewin)

Structure for NP0033523 ((7'S,8'S)-5-O-demethyl-4'-O-methylbilagrewin)

3D Structure for NP0033523 ((7'S,8'S)-5-O-demethyl-4'-O-methylbilagrewin)