NP-MRD: Showing NP-Card for methyl 8b-O-methyl-4'-demethoxy-3',4'-methylenedioxyrocaglatem (NP0043276)

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Record Information

Version

1.0

Created at

2021-06-21 00:43:50 UTC

Updated at

2021-06-30 00:18:52 UTC

NP-MRD ID

NP0043276

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 8b-O-methyl-4'-demethoxy-3',4'-methylenedioxyrocaglatem

Provided By

JEOL Database JEOL Logo

Description

CHEMBL2332222 belongs to the class of organic compounds known as flavaglines. These are heterocyclic compounds with a structure characterized by a cyclopenta[b]benzofuran skeleton. methyl 8b-O-methyl-4'-demethoxy-3',4'-methylenedioxyrocaglatem is found in Aglaia perviridis. It was first documented in 2013 (Pan, L., et al.). Based on a literature review very few articles have been published on CHEMBL2332222.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102433D          

 66 71  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306212102433D          

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    3.3138   -0.0548   -4.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3780    1.9652   -4.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0150    1.9328   -4.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4871    0.7052   -5.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043276

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])[C@]([H])(C(=O)OC([H])([H])[H])[C@@]([H])(C2=C([H])C([H])=C([H])C([H])=C2[H])[C@@]2(OC3=C(C(OC([H])([H])[H])=C([H])C(OC([H])([H])[H])=C3[H])[C@]12OC([H])([H])[H])C1=C([H])C([H])=C2OC([H])([H])OC2=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H28O9/c1-32-18-13-21(33-2)25-22(14-18)38-28(17-10-11-19-20(12-17)37-15-36-19)24(16-8-6-5-7-9-16)23(27(31)34-3)26(30)29(25,28)35-4/h5-14,23-24,26,30H,15H2,1-4H3/t23-,24-,26-,28+,29+/m1/s1

> <INCHI_KEY>
LRAANIDQMLMHFL-IDAMAFBJSA-N

> <FORMULA>
C29H28O9

> <MOLECULAR_WEIGHT>
520.534

> <EXACT_MASS>
520.173332482

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
54.07754752523179

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2S,3R,4R,5S,6R)-6-(2H-1,3-benzodioxol-5-yl)-3-hydroxy-2,10,12-trimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0^{2,6}]dodeca-1(8),9,11-triene-4-carboxylate

> <ALOGPS_LOGP>
4.00

> <JCHEM_LOGP>
3.3180473173333325

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.22117974747929

> <JCHEM_PKA_STRONGEST_BASIC>
-3.576855711077938

> <JCHEM_POLAR_SURFACE_AREA>
101.91000000000003

> <JCHEM_REFRACTIVITY>
133.46990000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2S,3R,4R,5S,6R)-6-(2H-1,3-benzodioxol-5-yl)-3-hydroxy-2,10,12-trimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0^{2,6}]dodeca-1(8),9,11-triene-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 66 71  0  0  0  0  0  0  0  0999 V2000
    1.0476    3.9212    1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2764    2.7315    1.2053 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1087   -1.1331   -1.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3780    1.9652   -4.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4871    0.7052   -5.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2691   -2.5081   -3.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
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 13  6  1  0
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  1 41  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       1.048   3.921   1.032  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.276   2.732   1.205  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.512   1.776   0.264  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.313   1.881  -0.655  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.332   0.551   0.536  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.563  -0.595   1.076  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.635  -0.797   2.590  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.283  -1.933   3.109  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.391  -2.147   4.485  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.871  -1.216   5.377  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.255  -0.069   4.889  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.146   0.144   3.511  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.195  -1.854   0.178  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.857  -2.824   0.753  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.774  -4.211   0.448  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.707  -5.135   0.931  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.729  -4.658   1.715  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.841  -3.323   2.013  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.935  -2.389   1.549  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.924  -3.053   2.791  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.472  -4.377   2.957  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.724  -5.400   2.269  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.435  -2.596  -0.068  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.973  -2.002  -1.183  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.279  -2.217  -1.579  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.748  -1.505  -2.678  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.009  -1.587  -3.207  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.905  -2.503  -2.588  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.898  -0.597  -3.337  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.573  -0.399  -2.925  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.693   0.475  -3.497  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.191   1.303  -4.543  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.109  -1.133  -1.843  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.247  -1.224  -1.208  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.028  -2.174  -1.955  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.796  -1.661  -3.031  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.017   0.025  -0.733  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.276   1.031  -1.704  0.00  0.00           O+0
HETATM   39  H   UNK     0       0.777   4.619   1.830  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.116   3.700   1.114  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.820   4.390   0.070  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.134   0.833   1.227  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.605  -0.321   0.846  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.716  -2.679   2.445  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.884  -3.041   4.857  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.954  -1.380   6.447  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.141   0.669   5.583  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.327   1.068   3.193  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.027  -4.579  -0.193  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.630  -6.188   0.688  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.082  -1.352   1.823  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.492  -4.617   4.027  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.500  -4.380   2.577  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.892  -2.911  -1.018  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.103  -2.219  -1.549  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.529  -3.529  -2.654  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.854  -2.460  -3.131  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.314  -0.055  -4.182  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.378   1.965  -4.858  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.015   1.933  -4.192  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.487   0.705  -5.411  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.269  -2.508  -3.536  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.595  -1.008  -2.670  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.175  -1.145  -3.763  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.019  -0.311  -0.436  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.474   1.120  -2.261  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    6   37    3   42                                             
CONECT    6    7   13    5   43                                             
CONECT    7    6    8   12                                                  
CONECT    8    7    9   44                                                  
CONECT    9    8   10   45                                                  
CONECT   10    9   11   46                                                  
CONECT   11   10   12   47                                                  
CONECT   12   11    7   48                                                  
CONECT   13   34    6   14   23                                             
CONECT   14   15   13   19                                                  
CONECT   15   14   16   49                                                  
CONECT   16   17   15   50                                                  
CONECT   17   18   22   16                                                  
CONECT   18   17   20   19                                                  
CONECT   19   14   18   51                                                  
CONECT   20   18   21                                                       
CONECT   21   20   22   52   53                                             
CONECT   22   21   17                                                       
CONECT   23   24   13                                                       
CONECT   24   33   23   25                                                  
CONECT   25   26   24   54                                                  
CONECT   26   29   25   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   55   56   57                                             
CONECT   29   26   30   58                                                  
CONECT   30   31   33   29                                                  
CONECT   31   30   32                                                       
CONECT   32   31   59   60   61                                             
CONECT   33   34   24   30                                                  
CONECT   34   13   33   37   35                                             
CONECT   35   34   36                                                       
CONECT   36   35   62   63   64                                             
CONECT   37    5   34   38   65                                             
CONECT   38   37   66                                                       
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   12                                                            
CONECT   49   15                                                            
CONECT   50   16                                                            
CONECT   51   19                                                            
CONECT   52   21                                                            
CONECT   53   21                                                            
CONECT   54   25                                                            
CONECT   55   28                                                            
CONECT   56   28                                                            
CONECT   57   28                                                            
CONECT   58   29                                                            
CONECT   59   32                                                            
CONECT   60   32                                                            
CONECT   61   32                                                            
CONECT   62   36                                                            
CONECT   63   36                                                            
CONECT   64   36                                                            
CONECT   65   37                                                            
CONECT   66   38                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  142    0
END

RDKit          3D

66 71  0  0  0  0  0  0  0  0999 V2000
    1.0476    3.9212    1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2764    2.7315    1.2053 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5632   -0.5952    1.0760 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.1459    0.1435    3.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1951   -1.8543    0.1779 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.2792   -2.2170   -1.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480   -1.5054   -2.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9048   -2.5027   -2.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8984   -0.5966   -3.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5729   -0.3986   -2.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6931    0.4750   -3.4972 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1087   -1.1331   -1.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0170    0.0251   -0.7330 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2762    1.0312   -1.7041 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8197    4.3896    0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5005   -4.3800    2.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8915   -2.9109   -1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027   -2.2193   -1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5291   -3.5291   -2.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8539   -2.4599   -3.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138   -0.0548   -4.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3780    1.9652   -4.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0150    1.9328   -4.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4871    0.7052   -5.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2691   -2.5081   -3.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5945   -1.0081   -2.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1748   -1.1445   -3.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0189   -0.3111   -0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4739    1.1201   -2.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  2  0
 17 18  1  0
 34 13  1  0
 34 33  1  0
 33 24  2  0
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 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 17  1  0
 24 23  1  0
  6  7  1  0
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  7  8  2  0
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  8  9  1  0
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 37 34  1  0
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 26 25  2  0
 11 12  2  0
 12  7  1  0
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 37 38  1  0
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 30 31  1  0
 13 14  1  1
 31 32  1  0
 23 13  1  0
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 14 19  1  0
 27 28  1  0
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 35 36  1  0
 33 30  1  0
  5  3  1  0
 17 16  2  0
  3  2  1  0
 30 29  2  0
  3  4  2  0
 16 15  1  0
  2  1  1  0
 29 58  1  0
 25 54  1  0
  6 43  1  6
  5 42  1  1
 37 65  1  1
 19 51  1  0
 16 50  1  0
 15 49  1  0
 21 52  1  0
 21 53  1  0
  8 44  1  0
  9 45  1  0
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 11 47  1  0
 12 48  1  0
 38 66  1  0
 32 59  1  0
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 32 61  1  0
 28 55  1  0
 28 56  1  0
 28 57  1  0
 36 62  1  0
 36 63  1  0
 36 64  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₂₈O₉

Average Mass

520.5340 Da

Monoisotopic Mass

520.17333 Da

IUPAC Name

methyl (2S,3R,4R,5S,6R)-6-(2H-1,3-benzodioxol-5-yl)-3-hydroxy-2,10,12-trimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0^{2,6}]dodeca-1(8),9,11-triene-4-carboxylate

Traditional Name

methyl (2S,3R,4R,5S,6R)-6-(2H-1,3-benzodioxol-5-yl)-3-hydroxy-2,10,12-trimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0^{2,6}]dodeca-1(8),9,11-triene-4-carboxylate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])[C@]([H])(C(=O)OC([H])([H])[H])[C@@]([H])(C2=C([H])C([H])=C([H])C([H])=C2[H])[C@@]2(OC3=C(C(OC([H])([H])[H])=C([H])C(OC([H])([H])[H])=C3[H])[C@]12OC([H])([H])[H])C1=C([H])C([H])=C2OC([H])([H])OC2=C1[H]

InChI Identifier

InChI=1S/C29H28O9/c1-32-18-13-21(33-2)25-22(14-18)38-28(17-10-11-19-20(12-17)37-15-36-19)24(16-8-6-5-7-9-16)23(27(31)34-3)26(30)29(25,28)35-4/h5-14,23-24,26,30H,15H2,1-4H3/t23-,24-,26-,28+,29+/m1/s1

InChI Key

LRAANIDQMLMHFL-IDAMAFBJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Aglaia perviridis	JEOL database	Pan, L., et al, J. Nat. Prod. 76, 394 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavaglines. These are heterocyclic compounds with a structure characterized by a cyclopenta[b]benzofuran skeleton.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Flavaglines

Direct Parent

Flavaglines

Alternative Parents

Substituents

Flavagline skeleton
Stilbene
Benzodioxole
Coumaran
Anisole
Alkyl aryl ether
Beta-hydroxy acid
Benzenoid
Monocyclic benzene moiety
Hydroxy acid
Methyl ester
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Oxacycle
Monocarboxylic acid or derivatives
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
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	4	ALOGPS
logP	3.32	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	13.22	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	101.91 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	133.47 m³·mol⁻¹	ChemAxon
Polarizability	54.08 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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

29419249

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71658233

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Pan, L., et al. (2013). Pan, L., et al, J. Nat. Prod. 76, 394 (2013). J. Nat. Prod..

Showing NP-Card for methyl 8b-O-methyl-4'-demethoxy-3',4'-methylenedioxyrocaglatem (NP0043276)

MOL for NP0043276 (methyl 8b-O-methyl-4'-demethoxy-3',4'-methylenedioxyrocaglatem)

3D MOL for NP0043276 (methyl 8b-O-methyl-4'-demethoxy-3',4'-methylenedioxyrocaglatem)

3D SDF for NP0043276 (methyl 8b-O-methyl-4'-demethoxy-3',4'-methylenedioxyrocaglatem)

3D-SDF for NP0043276 (methyl 8b-O-methyl-4'-demethoxy-3',4'-methylenedioxyrocaglatem)

PDB for NP0043276 (methyl 8b-O-methyl-4'-demethoxy-3',4'-methylenedioxyrocaglatem)

3D PDB for NP0043276 (methyl 8b-O-methyl-4'-demethoxy-3',4'-methylenedioxyrocaglatem)

SMILES for NP0043276 (methyl 8b-O-methyl-4'-demethoxy-3',4'-methylenedioxyrocaglatem)

INCHI for NP0043276 (methyl 8b-O-methyl-4'-demethoxy-3',4'-methylenedioxyrocaglatem)

Structure for NP0043276 (methyl 8b-O-methyl-4'-demethoxy-3',4'-methylenedioxyrocaglatem)

3D Structure for NP0043276 (methyl 8b-O-methyl-4'-demethoxy-3',4'-methylenedioxyrocaglatem)