NP-MRD: Showing NP-Card for (+)-3-O-demethyleusiderin C (NP0042571)

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Record Information

Version

2.0

Created at

2021-06-21 00:12:23 UTC

Updated at

2021-06-30 00:17:44 UTC

NP-MRD ID

NP0042571

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-3-O-demethyleusiderin C

Provided By

JEOL Database JEOL Logo

Description

(+)-3-O-Demethyleusiderin C 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. (+)-3-O-demethyleusiderin C is found in Miliusa fragrans. (+)-3-O-demethyleusiderin C was first documented in 2013 (Sawasdee, K., et al.). Based on a literature review very few articles have been published on (+)-3-O-Demethyleusiderin C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102123D          

 51 53  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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  Mrv1652306212102123D          

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   -2.0797   -2.5285    3.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6827   -2.5015    5.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2231   -1.3201    2.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7666   -0.1711   -1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0624    1.4492    0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5377    0.5403    1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5969    1.9498    0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0  0  0  0
 16 18  1  0  0  0  0
 10 11  1  0  0  0  0
 15 16  2  0  0  0  0
 11  4  2  0  0  0  0
 18 21  2  0  0  0  0
  4  5  1  0  0  0  0
 13 14  1  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
 13 12  1  0  0  0  0
 16 17  1  0  0  0  0
 21 24  1  0  0  0  0
 19 20  1  0  0  0  0
 14 15  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 12 10  1  0  0  0  0
  4  3  1  0  0  0  0
  9 27  1  0  0  0  0
  3  2  1  0  0  0  0
 27 25  1  0  0  0  0
  2  1  2  3  0  0  0
 18 19  1  0  0  0  0
  6  7  1  0  0  0  0
 14 24  2  0  0  0  0
  7  8  1  0  0  0  0
 15 39  1  0  0  0  0
 24 47  1  0  0  0  0
 13 38  1  6  0  0  0
 25 48  1  6  0  0  0
 11 37  1  0  0  0  0
  5 33  1  0  0  0  0
 17 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  2 30  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042571

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C([H])C(OC([H])([H])[H])=C1OC([H])([H])[H])[C@]1([H])OC2=C(O[C@]1([H])C([H])([H])[H])C(OC([H])([H])[H])=C([H])C(=C2[H])C([H])([H])C([H])=C([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O6/c1-6-7-13-8-16(23-3)21-18(9-13)27-19(12(2)26-21)14-10-15(22)20(25-5)17(11-14)24-4/h6,8-12,19,22H,1,7H2,2-5H3/t12-,19-/m1/s1

> <INCHI_KEY>
FDQBNARYUHFYAH-CWTRNNRKSA-N

> <FORMULA>
C21H24O6

> <MOLECULAR_WEIGHT>
372.417

> <EXACT_MASS>
372.157288493

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
41.06217202532723

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-dimethoxy-5-[(2S,3R)-5-methoxy-3-methyl-7-(prop-2-en-1-yl)-2,3-dihydro-1,4-benzodioxin-2-yl]phenol

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
4.009185167666667

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.817805685109677

> <JCHEM_PKA_STRONGEST_BASIC>
-4.249537205288581

> <JCHEM_POLAR_SURFACE_AREA>
66.38000000000001

> <JCHEM_REFRACTIVITY>
101.37480000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dimethoxy-5-[(2S,3R)-5-methoxy-3-methyl-7-(prop-2-en-1-yl)-2,3-dihydro-1,4-benzodioxin-2-yl]phenol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 51 53  0  0  0  0  0  0  0  0999 V2000
    2.4098    4.0215   -1.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7491    2.9626   -0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3755    1.7512   -1.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1169    1.5175   -1.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9420    2.2786   -2.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3290    2.0880   -2.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2055    2.7907   -3.3894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6673    3.7986   -4.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8962    1.1211   -1.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0761    0.3488   -0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6987    0.5572   -0.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5537   -0.6253   -0.0858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8739   -1.0435   -0.4699 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4379   -2.0154    0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4343   -2.9178    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9709   -3.7901    1.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9438   -4.6590    0.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5548   -3.7927    2.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2037   -4.7264    3.2181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3798   -4.3942    4.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5320   -2.9179    2.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0977   -2.9875    4.1386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341   -2.2502    4.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9978   -2.0274    1.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7820    0.1772   -0.7045 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0047    1.0714    0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2649    0.9791   -1.7807 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6506    4.8657   -0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235    4.0733   -2.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602    2.9594    0.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8826    0.8763   -1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7382    1.8322   -2.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4705    3.0239   -3.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4985    4.2592   -4.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1770    4.5838   -3.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9842    3.3702   -4.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0819   -0.0415   -0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7556   -1.5982   -1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7983   -2.9509   -0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1523   -5.1979    1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5024   -4.6901    5.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6238   -3.3362    4.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2275   -4.9780    4.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1253   -1.1731    4.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0797   -2.5285    3.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6827   -2.5015    5.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2231   -1.3201    2.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7666   -0.1711   -1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0624    1.4492    0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5377    0.5403    1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5969    1.9498    0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0
 16 18  1  0
 10 11  1  0
 15 16  2  0
 11  4  2  0
 18 21  2  0
  4  5  1  0
 13 14  1  0
  5  6  2  0
  6  9  1  0
 13 12  1  0
 16 17  1  0
 21 24  1  0
 19 20  1  0
 14 15  1  0
 21 22  1  0
 22 23  1  0
 13 25  1  0
 25 26  1  0
 12 10  1  0
  4  3  1  0
  9 27  1  0
  3  2  1  0
 27 25  1  0
  2  1  2  3
 18 19  1  0
  6  7  1  0
 14 24  2  0
  7  8  1  0
 15 39  1  0
 24 47  1  0
 13 38  1  6
 25 48  1  6
 11 37  1  0
  5 33  1  0
 17 40  1  0
 20 41  1  0
 20 42  1  0
 20 43  1  0
 23 44  1  0
 23 45  1  0
 23 46  1  0
 26 49  1  0
 26 50  1  0
 26 51  1  0
  3 31  1  0
  3 32  1  0
  2 30  1  0
  1 28  1  0
  1 29  1  0
  8 34  1  0
  8 35  1  0
  8 36  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       2.410   4.021  -1.396  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.749   2.963  -0.909  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.375   1.751  -1.715  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.117   1.518  -1.738  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.942   2.279  -2.585  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.329   2.088  -2.602  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.205   2.791  -3.389  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.667   3.799  -4.233  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.896   1.121  -1.757  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.076   0.349  -0.926  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.699   0.557  -0.902  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.554  -0.625  -0.086  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.874  -1.044  -0.470  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.438  -2.015   0.554  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.434  -2.918   0.169  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.971  -3.790   1.105  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.944  -4.659   0.686  0.00  0.00           O+0
HETATM   18  C   UNK     0      -5.555  -3.793   2.444  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.204  -4.726   3.218  0.00  0.00           O+0
HETATM   20  C   UNK     0      -6.380  -4.394   4.591  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.532  -2.918   2.841  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.098  -2.987   4.139  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.934  -2.250   4.492  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.998  -2.027   1.893  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.782   0.177  -0.705  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.005   1.071   0.519  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.265   0.979  -1.781  0.00  0.00           O+0
HETATM   28  H   UNK     0       2.651   4.866  -0.757  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.724   4.073  -2.434  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.460   2.959   0.140  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.883   0.876  -1.290  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.738   1.832  -2.748  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.471   3.024  -3.219  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.498   4.259  -4.776  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.177   4.584  -3.648  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.984   3.370  -4.974  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.082  -0.042  -0.236  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.756  -1.598  -1.413  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.798  -2.951  -0.855  0.00  0.00           H+0
HETATM   40  H   UNK     0      -7.152  -5.198   1.474  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.502  -4.690   5.173  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.624  -3.336   4.736  0.00  0.00           H+0
HETATM   43  H   UNK     0      -7.228  -4.978   4.964  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.125  -1.173   4.450  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.080  -2.529   3.866  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.683  -2.502   5.527  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.223  -1.320   2.177  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.767  -0.171  -1.040  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.062   1.449   0.928  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.538   0.540   1.312  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.597   1.950   0.239  0.00  0.00           H+0
CONECT    1    2   28   29                                                  
CONECT    2    3    1   30                                                  
CONECT    3    4    2   31   32                                             
CONECT    4   11    5    3                                                  
CONECT    5    4    6   33                                                  
CONECT    6    5    9    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7   34   35   36                                             
CONECT    9   10    6   27                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10    4   37                                                  
CONECT   12   13   10                                                       
CONECT   13   14   12   25   38                                             
CONECT   14   13   15   24                                                  
CONECT   15   16   14   39                                                  
CONECT   16   18   15   17                                                  
CONECT   17   16   40                                                       
CONECT   18   16   21   19                                                  
CONECT   19   20   18                                                       
CONECT   20   19   41   42   43                                             
CONECT   21   18   24   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   44   45   46                                             
CONECT   24   21   14   47                                                  
CONECT   25   13   26   27   48                                             
CONECT   26   25   49   50   51                                             
CONECT   27    9   25                                                       
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    2                                                            
CONECT   31    3                                                            
CONECT   32    3                                                            
CONECT   33    5                                                            
CONECT   34    8                                                            
CONECT   35    8                                                            
CONECT   36    8                                                            
CONECT   37   11                                                            
CONECT   38   13                                                            
CONECT   39   15                                                            
CONECT   40   17                                                            
CONECT   41   20                                                            
CONECT   42   20                                                            
CONECT   43   20                                                            
CONECT   44   23                                                            
CONECT   45   23                                                            
CONECT   46   23                                                            
CONECT   47   24                                                            
CONECT   48   25                                                            
CONECT   49   26                                                            
CONECT   50   26                                                            
CONECT   51   26                                                            
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
    2.4098    4.0215   -1.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7491    2.9626   -0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3755    1.7512   -1.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1169    1.5175   -1.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9420    2.2786   -2.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3290    2.0880   -2.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2055    2.7907   -3.3894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6673    3.7986   -4.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8962    1.1211   -1.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0761    0.3488   -0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6987    0.5572   -0.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5537   -0.6253   -0.0858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8739   -1.0435   -0.4699 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4379   -2.0154    0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4343   -2.9178    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9709   -3.7901    1.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9438   -4.6590    0.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5548   -3.7927    2.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2037   -4.7264    3.2181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3798   -4.3942    4.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5320   -2.9179    2.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0977   -2.9875    4.1386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341   -2.2502    4.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9978   -2.0274    1.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7820    0.1772   -0.7045 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0047    1.0714    0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2649    0.9791   -1.7807 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6506    4.8657   -0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235    4.0733   -2.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602    2.9594    0.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8826    0.8763   -1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7382    1.8322   -2.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4705    3.0239   -3.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4985    4.2592   -4.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1770    4.5838   -3.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9842    3.3702   -4.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0819   -0.0415   -0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7556   -1.5982   -1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7983   -2.9509   -0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1523   -5.1979    1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5024   -4.6901    5.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6238   -3.3362    4.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2275   -4.9780    4.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1253   -1.1731    4.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0797   -2.5285    3.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6827   -2.5015    5.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2231   -1.3201    2.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7666   -0.1711   -1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0624    1.4492    0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5377    0.5403    1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5969    1.9498    0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0
 16 18  1  0
 10 11  1  0
 15 16  2  0
 11  4  2  0
 18 21  2  0
  4  5  1  0
 13 14  1  0
  5  6  2  0
  6  9  1  0
 13 12  1  0
 16 17  1  0
 21 24  1  0
 19 20  1  0
 14 15  1  0
 21 22  1  0
 22 23  1  0
 13 25  1  0
 25 26  1  0
 12 10  1  0
  4  3  1  0
  9 27  1  0
  3  2  1  0
 27 25  1  0
  2  1  2  3
 18 19  1  0
  6  7  1  0
 14 24  2  0
  7  8  1  0
 15 39  1  0
 24 47  1  0
 13 38  1  6
 25 48  1  6
 11 37  1  0
  5 33  1  0
 17 40  1  0
 20 41  1  0
 20 42  1  0
 20 43  1  0
 23 44  1  0
 23 45  1  0
 23 46  1  0
 26 49  1  0
 26 50  1  0
 26 51  1  0
  3 31  1  0
  3 32  1  0
  2 30  1  0
  1 28  1  0
  1 29  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₁H₂₄O₆

Average Mass

372.4170 Da

Monoisotopic Mass

372.15729 Da

IUPAC Name

2,3-dimethoxy-5-[(2S,3R)-5-methoxy-3-methyl-7-(prop-2-en-1-yl)-2,3-dihydro-1,4-benzodioxin-2-yl]phenol

Traditional Name

2,3-dimethoxy-5-[(2S,3R)-5-methoxy-3-methyl-7-(prop-2-en-1-yl)-2,3-dihydro-1,4-benzodioxin-2-yl]phenol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(=C([H])C(OC([H])([H])[H])=C1OC([H])([H])[H])[C@]1([H])OC2=C(O[C@]1([H])C([H])([H])[H])C(OC([H])([H])[H])=C([H])C(=C2[H])C([H])([H])C([H])=C([H])[H]

InChI Identifier

InChI=1S/C21H24O6/c1-6-7-13-8-16(23-3)21-18(9-13)27-19(12(2)26-21)14-10-15(22)20(25-5)17(11-14)24-4/h6,8-12,19,22H,1,7H2,2-5H3/t12-,19-/m1/s1

InChI Key

FDQBNARYUHFYAH-CWTRNNRKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Miliusa fragrans	JEOL database	Sawasdee, K., et al, Tetrahedron Lett. 54, 4259 (2013)

Chemical Taxonomy

Description

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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxanes

Sub Class

Phenylbenzodioxanes

Direct Parent

Phenylbenzo-1,4-dioxanes

Alternative Parents

Substituents

2-phenylbenzo-1,4-dioxane
O-dimethoxybenzene
Dimethoxybenzene
Benzo-1,4-dioxane
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Para-dioxin
Oxacycle
Ether
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
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	3.89	ALOGPS
logP	4.01	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	9.82	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	66.38 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	101.37 m³·mol⁻¹	ChemAxon
Polarizability	41.06 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

29355879

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71816485

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sawasdee, K., et al. (2013). Sawasdee, K., et al, Tetrahedron Lett. 54, 4259 (2013). Tetrahedron Lett.

Showing NP-Card for (+)-3-O-demethyleusiderin C (NP0042571)

MOL for NP0042571 ((+)-3-O-demethyleusiderin C)

3D MOL for NP0042571 ((+)-3-O-demethyleusiderin C)

3D SDF for NP0042571 ((+)-3-O-demethyleusiderin C)

3D-SDF for NP0042571 ((+)-3-O-demethyleusiderin C)

PDB for NP0042571 ((+)-3-O-demethyleusiderin C)

3D PDB for NP0042571 ((+)-3-O-demethyleusiderin C)

SMILES for NP0042571 ((+)-3-O-demethyleusiderin C)

INCHI for NP0042571 ((+)-3-O-demethyleusiderin C)

Structure for NP0042571 ((+)-3-O-demethyleusiderin C)

3D Structure for NP0042571 ((+)-3-O-demethyleusiderin C)