NP-MRD: Showing NP-Card for (+)-5'-demethoxyepiexcelsin (NP0028955)

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Record Information

Version

2.0

Created at

2021-06-19 20:42:19 UTC

Updated at

2021-06-29 23:56:02 UTC

NP-MRD ID

NP0028955

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-5'-demethoxyepiexcelsin

Provided By

JEOL Database JEOL Logo

Description

(+)-5'-demethoxyepiexcelsin is found in Litsea verticillata. (+)-5'-demethoxyepiexcelsin was first documented in 2002 (PMID: 11830141). Based on a literature review very few articles have been published on (+)-5'-Demethoxyepiexcelsin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122423D          

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M  END

     RDKit          3D

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  Mrv1652306192122423D          

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 14 15  1  0  0  0  0
 25  3  2  0  0  0  0
  3  4  1  0  0  0  0
 22  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 11 16  1  0  0  0  0
 22 45  1  1  0  0  0
  4  5  2  0  0  0  0
  9 36  1  1  0  0  0
 16 15  2  0  0  0  0
  3  2  1  0  0  0  0
  5 23  1  0  0  0  0
  2  1  1  0  0  0  0
  6  5  1  0  0  0  0
 12 38  1  0  0  0  0
 16 40  1  0  0  0  0
 13 39  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 10 37  1  1  0  0  0
  4 32  1  0  0  0  0
 23 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
  6 33  1  6  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  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
M  END
> <DATABASE_ID>
NP0028955

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O7/c1-22-17-5-12(6-18-21(17)28-10-27-18)20-14-8-23-19(13(14)7-24-20)11-2-3-15-16(4-11)26-9-25-15/h2-6,13-14,19-20H,7-10H2,1H3/t13-,14-,19-,20+/m0/s1

> <INCHI_KEY>
FHVJDYZMZCJFRZ-WZBLMQSHSA-N

> <FORMULA>
C21H20O7

> <MOLECULAR_WEIGHT>
384.384

> <EXACT_MASS>
384.120902984

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
39.716116768256526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(1S,3aR,4R,6aR)-4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-4-methoxy-2H-1,3-benzodioxole

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
2.289028391666667

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.748113435284615

> <JCHEM_POLAR_SURFACE_AREA>
64.61000000000001

> <JCHEM_REFRACTIVITY>
96.20900000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(1S,3aR,4R,6aR)-4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-4-methoxy-2H-1,3-benzodioxole

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 48 53  0  0  0  0  0  0  0  0999 V2000
   -1.2100   -5.6307   -2.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0494   -5.1795   -2.6290 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1860   -3.8388   -2.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658   -2.8534   -2.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5197   -1.4814   -2.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5369   -0.4023   -2.4812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8362   -0.9796   -2.2454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2535   -0.6674   -0.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9983   -0.2789   -0.1415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1472    0.8341    0.8820 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3431    0.6972    1.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3846    1.6551    1.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4903    1.5183    2.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5304    0.4207    3.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5242   -0.5143    3.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4224   -0.4057    2.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7530   -1.5168    4.3814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0180   -1.1004    4.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5202    0.1259    4.3678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1494    2.0637    0.1296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6702    1.7985   -1.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1671    0.3620   -1.2192 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7075   -1.1044   -3.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6297   -2.0902   -3.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3809   -3.4170   -3.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325   -4.2106   -3.7556 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3559   -3.2360   -4.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -1.8840   -4.2115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0149   -5.3758   -2.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1680   -6.7216   -2.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4138   -5.2364   -1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -3.1280   -2.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6271    0.2580   -3.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7467   -1.5428   -0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9910    0.1399   -0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5230   -1.1750    0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2472    0.8792    1.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3350    2.5206    1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2872    2.2532    2.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6427   -1.1595    2.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7542   -1.8941    4.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8970   -0.9615    6.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984    1.9752   -1.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8743    2.5100   -1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0978    0.3498   -0.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9383   -0.0677   -3.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2863   -3.2925   -3.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5765   -3.4806   -5.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  2  0
 25 24  1  0
 12 11  2  0
 14 13  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 24 28  1  0
 28 27  1  0
 27 26  1  0
 26 25  1  0
 19 14  1  0
 13 12  1  0
 10 11  1  0
  9 10  1  0
 10 20  1  0
 20 21  1  0
 21 22  1  0
  9 22  1  0
 14 15  1  0
 25  3  2  0
  3  4  1  0
 22  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 11 16  1  0
 22 45  1  1
  4  5  2  0
  9 36  1  1
 16 15  2  0
  3  2  1  0
  5 23  1  0
  2  1  1  0
  6  5  1  0
 12 38  1  0
 16 40  1  0
 13 39  1  0
 18 41  1  0
 18 42  1  0
 10 37  1  1
  4 32  1  0
 23 46  1  0
 27 47  1  0
 27 48  1  0
  6 33  1  6
 21 43  1  0
 21 44  1  0
  8 34  1  0
  8 35  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.210  -5.631  -2.149  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.049  -5.180  -2.629  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.186  -3.839  -2.845  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.766  -2.853  -2.550  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.520  -1.481  -2.814  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.537  -0.402  -2.481  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.836  -0.980  -2.245  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.253  -0.667  -0.907  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.998  -0.279  -0.142  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.147   0.834   0.882  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.343   0.697   1.798  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.385   1.655   1.808  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.490   1.518   2.654  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.530   0.421   3.484  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.524  -0.514   3.491  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.422  -0.406   2.669  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.753  -1.517   4.381  0.00  0.00           O+0
HETATM   18  C   UNK     0      -6.018  -1.100   4.938  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.520   0.126   4.368  0.00  0.00           O+0
HETATM   20  O   UNK     0      -2.149   2.064   0.130  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.670   1.799  -1.198  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.167   0.362  -1.219  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.708  -1.104  -3.386  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.630  -2.090  -3.664  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.381  -3.417  -3.401  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.433  -4.211  -3.756  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.356  -3.236  -4.273  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.858  -1.884  -4.212  0.00  0.00           O+0
HETATM   29  H   UNK     0      -2.015  -5.376  -2.847  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.168  -6.722  -2.074  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.414  -5.236  -1.148  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.721  -3.128  -2.111  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.627   0.258  -3.352  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.747  -1.543  -0.473  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.991   0.140  -0.971  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.523  -1.175   0.273  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.247   0.879   1.510  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.335   2.521   1.148  0.00  0.00           H+0
HETATM   39  H   UNK     0      -6.287   2.253   2.659  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.643  -1.159   2.706  0.00  0.00           H+0
HETATM   41  H   UNK     0      -6.754  -1.894   4.766  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.897  -0.962   6.018  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.498   1.975  -1.893  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.874   2.510  -1.439  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.098   0.350  -0.978  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.938  -0.068  -3.609  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.286  -3.293  -3.696  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.576  -3.481  -5.319  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    3    1                                                       
CONECT    3   25    4    2                                                  
CONECT    4    3    5   32                                                  
CONECT    5    4   23    6                                                  
CONECT    6   22    7    5   33                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   34   35                                             
CONECT    9   10   22    8   36                                             
CONECT   10   11    9   20   37                                             
CONECT   11   12   10   16                                                  
CONECT   12   11   13   38                                                  
CONECT   13   14   12   39                                                  
CONECT   14   13   19   15                                                  
CONECT   15   17   14   16                                                  
CONECT   16   11   15   40                                                  
CONECT   17   15   18                                                       
CONECT   18   17   19   41   42                                             
CONECT   19   18   14                                                       
CONECT   20   10   21                                                       
CONECT   21   20   22   43   44                                             
CONECT   22   21    9    6   45                                             
CONECT   23   24    5   46                                                  
CONECT   24   23   25   28                                                  
CONECT   25   24   26    3                                                  
CONECT   26   27   25                                                       
CONECT   27   28   26   47   48                                             
CONECT   28   24   27                                                       
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    4                                                            
CONECT   33    6                                                            
CONECT   34    8                                                            
CONECT   35    8                                                            
CONECT   36    9                                                            
CONECT   37   10                                                            
CONECT   38   12                                                            
CONECT   39   13                                                            
CONECT   40   16                                                            
CONECT   41   18                                                            
CONECT   42   18                                                            
CONECT   43   21                                                            
CONECT   44   21                                                            
CONECT   45   22                                                            
CONECT   46   23                                                            
CONECT   47   27                                                            
CONECT   48   27                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

RDKit          3D

48 53  0  0  0  0  0  0  0  0999 V2000
   -1.2100   -5.6307   -2.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0494   -5.1795   -2.6290 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1860   -3.8388   -2.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658   -2.8534   -2.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5197   -1.4814   -2.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5369   -0.4023   -2.4812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8362   -0.9796   -2.2454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2535   -0.6674   -0.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9983   -0.2789   -0.1415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1472    0.8341    0.8820 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3431    0.6972    1.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3846    1.6551    1.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4903    1.5183    2.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5304    0.4207    3.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5242   -0.5143    3.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4224   -0.4057    2.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7530   -1.5168    4.3814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0180   -1.1004    4.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5202    0.1259    4.3678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1494    2.0637    0.1296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6702    1.7985   -1.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1671    0.3620   -1.2192 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7075   -1.1044   -3.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6297   -2.0902   -3.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3809   -3.4170   -3.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325   -4.2106   -3.7556 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3559   -3.2360   -4.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -1.8840   -4.2115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0149   -5.3758   -2.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1680   -6.7216   -2.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4138   -5.2364   -1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -3.1280   -2.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6271    0.2580   -3.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7467   -1.5428   -0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9910    0.1399   -0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5230   -1.1750    0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2472    0.8792    1.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3350    2.5206    1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2872    2.2532    2.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6427   -1.1595    2.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7542   -1.8941    4.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8970   -0.9615    6.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984    1.9752   -1.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8743    2.5100   -1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0978    0.3498   -0.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9383   -0.0677   -3.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2863   -3.2925   -3.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5765   -3.4806   -5.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  2  0
 25 24  1  0
 12 11  2  0
 14 13  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 24 28  1  0
 28 27  1  0
 27 26  1  0
 26 25  1  0
 19 14  1  0
 13 12  1  0
 10 11  1  0
  9 10  1  0
 10 20  1  0
 20 21  1  0
 21 22  1  0
  9 22  1  0
 14 15  1  0
 25  3  2  0
  3  4  1  0
 22  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 11 16  1  0
 22 45  1  1
  4  5  2  0
  9 36  1  1
 16 15  2  0
  3  2  1  0
  5 23  1  0
  2  1  1  0
  6  5  1  0
 12 38  1  0
 16 40  1  0
 13 39  1  0
 18 41  1  0
 18 42  1  0
 10 37  1  1
  4 32  1  0
 23 46  1  0
 27 47  1  0
 27 48  1  0
  6 33  1  6
 21 43  1  0
 21 44  1  0
  8 34  1  0
  8 35  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₀O₇

Average Mass

384.3840 Da

Monoisotopic Mass

384.12090 Da

IUPAC Name

6-[(1S,3aR,4R,6aR)-4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-4-methoxy-2H-1,3-benzodioxole

Traditional Name

6-[(1S,3aR,4R,6aR)-4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-4-methoxy-2H-1,3-benzodioxole

CAS Registry Number

Not Available

SMILES

[H]C1=C2OC([H])([H])OC2=C([H])C(=C1[H])[C@]1([H])OC([H])([H])[C@]2([H])[C@]([H])(OC([H])([H])[C@]12[H])C1=C([H])C(OC([H])([H])[H])=C2OC([H])([H])OC2=C1[H]

InChI Identifier

InChI=1S/C21H20O7/c1-22-17-5-12(6-18-21(17)28-10-27-18)20-14-8-23-19(13(14)7-24-20)11-2-3-15-16(4-11)26-9-25-15/h2-6,13-14,19-20H,7-10H2,1H3/t13-,14-,19-,20+/m0/s1

InChI Key

FHVJDYZMZCJFRZ-WZBLMQSHSA-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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Litsea verticillata	JEOL database	Hoang, V. D., et al, Phytochemistry 59, 325 (2002)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furanoid lignans. These are lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Not Available

Direct Parent

Furanoid lignans

Alternative Parents

Substituents

Furanoid lignan
Furofuran lignan skeleton
Benzodioxole
Furofuran
Anisole
Alkyl aryl ether
Benzenoid
Tetrahydrofuran
Organoheterocyclic compound
Ether
Dialkyl ether
Acetal
Oxacycle
Hydrocarbon derivative
Organooxygen compound
Organic oxygen 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	2.25	ALOGPS
logP	2.29	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	64.61 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	96.21 m³·mol⁻¹	ChemAxon
Polarizability	39.72 Å³	ChemAxon
Number of Rings	6	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

429161

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

489947

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hoang VD, Tan GT, Zhang HJ, Tamez PA, Hung NV, Cuong NM, Soejarto DD, Fong HH, Pezzuto JM: Natural anti-HIV agents-part I: (+)-demethoxyepiexcelsin and verticillatol from Litsea verticillata. Phytochemistry. 2002 Feb;59(3):325-9. doi: 10.1016/s0031-9422(01)00454-x. [PubMed:11830141 ]
Hoang, V. D., et al. (2002). Hoang, V. D., et al, Phytochemistry 59, 325 (2002). Phytochem..

Showing NP-Card for (+)-5'-demethoxyepiexcelsin (NP0028955)

MOL for NP0028955 ((+)-5'-demethoxyepiexcelsin)

3D MOL for NP0028955 ((+)-5'-demethoxyepiexcelsin)

3D SDF for NP0028955 ((+)-5'-demethoxyepiexcelsin)

3D-SDF for NP0028955 ((+)-5'-demethoxyepiexcelsin)

PDB for NP0028955 ((+)-5'-demethoxyepiexcelsin)

3D PDB for NP0028955 ((+)-5'-demethoxyepiexcelsin)

SMILES for NP0028955 ((+)-5'-demethoxyepiexcelsin)

INCHI for NP0028955 ((+)-5'-demethoxyepiexcelsin)

Structure for NP0028955 ((+)-5'-demethoxyepiexcelsin)

3D Structure for NP0028955 ((+)-5'-demethoxyepiexcelsin)