NP-MRD: Showing NP-Card for 7a-{4-[4-(2h-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-6-[4-(3,4-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-7-hydroxy-6,7-dihydro-2h-1,3-benzodioxol-5-one (NP0308964)

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Record Information

Version

2.0

Created at

2022-09-11 03:10:30 UTC

Updated at

2022-09-11 03:10:31 UTC

NP-MRD ID

NP0308964

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7a-{4-[4-(2h-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-6-[4-(3,4-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-7-hydroxy-6,7-dihydro-2h-1,3-benzodioxol-5-one

Description

7A-{4-[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-6-[4-(3,4-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-7-hydroxy-5,6,7,7a-tetrahydro-2H-1,3-benzodioxol-5-one 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. 7a-{4-[4-(2h-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-6-[4-(3,4-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-7-hydroxy-6,7-dihydro-2h-1,3-benzodioxol-5-one is found in Zanthoxylum simulans. 7A-{4-[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-6-[4-(3,4-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-7-hydroxy-5,6,7,7a-tetrahydro-2H-1,3-benzodioxol-5-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161513312D          

 55 64  0  0  0  0            999 V2000
    7.0207   -1.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0207   -2.0661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3062   -2.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3062   -3.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5917   -3.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8773   -3.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8773   -2.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5917   -2.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5917   -1.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3062   -0.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1628   -3.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4091   -3.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571   -3.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2696   -4.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0766   -4.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4891   -5.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370   -5.8641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1833   -5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4689   -5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7544   -5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0399   -5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9537   -5.1206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000   -4.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4674   -5.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6399   -3.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0610   -3.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2325   -2.9714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0530   -2.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3886   -3.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7755   -4.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1110   -4.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9315   -4.8583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1030   -4.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8567   -3.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5242   -4.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2778   -3.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3641   -3.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0315   -2.5597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7766   -1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9516   -1.7751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6966   -2.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9430   -2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553   -5.6861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2296   -6.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0399   -6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4689   -6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1833   -7.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
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 22 52  1  0  0  0  0
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 53 54  1  0  0  0  0
 19 54  1  0  0  0  0
 54 55  2  0  0  0  0
M  END

     RDKit          3D

 97106  0  0  0  0  0  0  0  0999 V2000
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   10.7545    1.8606   -2.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2629   -0.7453    2.4733 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0786   -0.0183    2.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1125   -0.8770    1.6632 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0616   -1.5271    0.6720 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7184   -0.8106   -0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7404   -0.0489    1.2094 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1144    0.8842    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6272    0.3225   -1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3687    3.8247   -0.3094 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2090    4.5022    0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8294    3.4596    1.3143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4005   -0.0098   -0.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6957    0.4875    2.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004161513312D          

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 53 54  1  0  0  0  0
 19 54  1  0  0  0  0
 54 55  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0308964

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1OC)C1OCC2C1COC2C1C(O)C2(OC3=CC=C(C=C3OC)C3OCC4C3COC4C3=CC=C4OCOC4=C3)OCOC2=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H42O14/c1-44-28-7-4-20(10-31(28)45-2)37-25-16-50-39(26(25)17-49-37)35-27(42)13-34-41(40(35)43,54-19-53-34)55-30-9-6-21(11-32(30)46-3)36-23-14-48-38(24(23)15-47-36)22-5-8-29-33(12-22)52-18-51-29/h4-13,23-26,35-40,43H,14-19H2,1-3H3

> <INCHI_KEY>
XZCCFCCPSAPCOZ-UHFFFAOYSA-N

> <FORMULA>
C41H42O14

> <MOLECULAR_WEIGHT>
758.773

> <EXACT_MASS>
758.257456032

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
78.0193732796291

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7a-{4-[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-6-[4-(3,4-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-7-hydroxy-5,6,7,7a-tetrahydro-2H-1,3-benzodioxol-5-one

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
3.1381194823333294

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.410040302792286

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.562604407457194

> <JCHEM_PKA_STRONGEST_BASIC>
-3.513062168256806

> <JCHEM_POLAR_SURFACE_AREA>
148.06000000000003

> <JCHEM_REFRACTIVITY>
191.0239

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7a-{4-[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-6-[4-(3,4-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-7-hydroxy-6,7-dihydro-2H-1,3-benzodioxol-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      13.105  -2.317   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      13.105  -3.857   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      11.772  -4.627   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.772  -6.167   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.438  -6.937   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.104  -6.167   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.104  -4.627   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.438  -3.857   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      10.438  -2.317   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      11.772  -1.547   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.771  -6.937   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.364  -6.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.333  -7.455   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.103  -8.788   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.610  -8.468   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.380  -9.802   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.349 -10.946   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.942 -10.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.609 -11.090   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.275 -10.320   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.275  -8.780   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.941 -11.090   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.780  -9.558   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.373  -8.932   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.873  -9.837   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.279  -9.211   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.440  -7.679   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.194  -6.774   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.212  -7.401   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.458  -6.495   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.865  -7.122   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.847  -7.053   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.167  -5.547   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.699  -5.386   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.325  -6.792   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.181  -7.823   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.807  -9.230   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -7.339  -9.069   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -7.659  -7.562   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.066  -6.936   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -10.312  -7.841   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -11.719  -7.215   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -11.880  -5.683   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -13.125  -4.778   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -12.650  -3.314   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -11.110  -3.314   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -10.634  -4.778   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -9.227  -5.405   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       0.477 -10.614   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -0.429 -11.860   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       0.477 -13.106   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       1.941 -12.630   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.275 -13.400   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.609 -12.630   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       5.942 -13.400   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    6   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   11   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   14   19                                                  
CONECT   19   18   20   54                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   49   52                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   24   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   27   33   36                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   39                                                  
CONECT   36   35   32   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   35   40                                                  
CONECT   40   39   41   48                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   47                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   43   48                                                  
CONECT   48   47   40                                                       
CONECT   49   22   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   22   53                                                  
CONECT   53   52   54                                                       
CONECT   54   53   19   55                                                  
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  128    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₄₂O₁₄

Average Mass

758.7730 Da

Monoisotopic Mass

758.25746 Da

IUPAC Name

7a-{4-[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-6-[4-(3,4-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-7-hydroxy-5,6,7,7a-tetrahydro-2H-1,3-benzodioxol-5-one

Traditional Name

7a-{4-[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-6-[4-(3,4-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-7-hydroxy-6,7-dihydro-2H-1,3-benzodioxol-5-one

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1OC)C1OCC2C1COC2C1C(O)C2(OC3=CC=C(C=C3OC)C3OCC4C3COC4C3=CC=C4OCOC4=C3)OCOC2=CC1=O

InChI Identifier

InChI=1S/C41H42O14/c1-44-28-7-4-20(10-31(28)45-2)37-25-16-50-39(26(25)17-49-37)35-27(42)13-34-41(40(35)43,54-19-53-34)55-30-9-6-21(11-32(30)46-3)36-23-14-48-38(24(23)15-47-36)22-5-8-29-33(12-22)52-18-51-29/h4-13,23-26,35-40,43H,14-19H2,1-3H3

InChI Key

XZCCFCCPSAPCOZ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Zanthoxylum simulans	LOTUS Database	35616633

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
O-dimethoxybenzene
Dimethoxybenzene
Benzodioxole
Phenoxy compound
Phenol ether
Furofuran
Anisole
Methoxybenzene
Ketal
Alkyl aryl ether
Cyclohexenone
Benzenoid
Monocyclic benzene moiety
Meta-dioxolane
Tetrahydrofuran
Vinylogous ester
Cyclic ketone
Secondary alcohol
Ketone
Ether
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Acetal
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
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	3.35	ALOGPS
logP	3.14	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	11.56	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	148.06 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	191.02 m³·mol⁻¹	ChemAxon
Polarizability	78.02 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	No	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75586978

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7a-{4-[4-(2h-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-6-[4-(3,4-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-7-hydroxy-6,7-dihydro-2h-1,3-benzodioxol-5-one (NP0308964)

MOL for NP0308964 (7a-{4-[4-(2h-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-6-[4-(3,4-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-7-hydroxy-6,7-dihydro-2h-1,3-benzodioxol-5-one)

3D MOL for NP0308964 (7a-{4-[4-(2h-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-6-[4-(3,4-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-7-hydroxy-6,7-dihydro-2h-1,3-benzodioxol-5-one)

3D SDF for NP0308964 (7a-{4-[4-(2h-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-6-[4-(3,4-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-7-hydroxy-6,7-dihydro-2h-1,3-benzodioxol-5-one)

3D-SDF for NP0308964 (7a-{4-[4-(2h-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-6-[4-(3,4-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-7-hydroxy-6,7-dihydro-2h-1,3-benzodioxol-5-one)

PDB for NP0308964 (7a-{4-[4-(2h-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-6-[4-(3,4-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-7-hydroxy-6,7-dihydro-2h-1,3-benzodioxol-5-one)

3D PDB for NP0308964 (7a-{4-[4-(2h-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-6-[4-(3,4-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-7-hydroxy-6,7-dihydro-2h-1,3-benzodioxol-5-one)

SMILES for NP0308964 (7a-{4-[4-(2h-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-6-[4-(3,4-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-7-hydroxy-6,7-dihydro-2h-1,3-benzodioxol-5-one)

INCHI for NP0308964 (7a-{4-[4-(2h-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-6-[4-(3,4-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-7-hydroxy-6,7-dihydro-2h-1,3-benzodioxol-5-one)

Structure for NP0308964 (7a-{4-[4-(2h-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-6-[4-(3,4-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-7-hydroxy-6,7-dihydro-2h-1,3-benzodioxol-5-one)

3D Structure for NP0308964 (7a-{4-[4-(2h-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-6-[4-(3,4-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-7-hydroxy-6,7-dihydro-2h-1,3-benzodioxol-5-one)