NP-MRD: Showing NP-Card for 1,4-bis(2h-1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-ol (NP0249240)

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Record Information

Version

2.0

Created at

2022-09-07 11:44:30 UTC

Updated at

2022-09-07 11:44:30 UTC

NP-MRD ID

NP0249240

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,4-bis(2h-1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-ol

Description

7-Hydroxyaustrobailignan 5 belongs to the class of organic compounds known as dibenzylbutane lignans. These are lignan compounds containing a 2,3-dibenzylbutane moiety. 7-Hydroxyaustrobailignan 5 is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 7-Hydroxyaustrobailignan 5 has been detected, but not quantified in, herbs and spices. 1,4-bis(2h-1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-ol is found in Bicuiba oleifera, Iryanthera lancifolia, Magnolia ovata and Myristica fragrans. This could make 7-hydroxyaustrobailignan 5 a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241208352D          

 25 28  0  0  0  0            999 V2000
   -0.5253    0.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3351    1.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4970    1.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493    2.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0411    2.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1209    1.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4448    2.7919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0411    3.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493    3.1971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9015    0.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6590   -0.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3069   -0.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0403   -1.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6067   -1.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4164   -1.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5784   -2.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9307   -2.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2022   -2.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0926   -3.4396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069   -3.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069   -2.3069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2022   -0.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9307   -0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7688   -1.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4970   -1.8209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END

     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
    1.6289   -1.7912    0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8514   -0.4987    0.2018 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3385    0.1935   -1.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7938    0.4522   -0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129    1.6507   -0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412    1.9207   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4853    1.0059   -0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1203   -0.2007   -1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7807   -0.4318   -1.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2639   -0.9027   -1.3204 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4175   -0.1355   -0.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8570    1.0169   -0.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6389   -0.8533    0.1335 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9819   -1.5562    1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4005    0.4248    0.0359 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1031    1.1920    1.1877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8606    0.2437   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3901   -0.9932   -0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7749   -1.1862   -0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6468   -0.1366   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1209    1.1057    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7426    1.2860    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2094    1.9540    0.2218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3960    1.3521   -0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0383   -0.0230   -0.2299 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6009   -2.3767   -0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1570   -2.3760    1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6778   -1.6293    0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9840    0.1318    1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2309   -0.4646   -1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8690    1.1548   -1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4425    2.3644    0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    2.8345    0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4762   -1.3568   -1.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0597   -0.7126   -0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9178    0.1238   -1.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7874   -1.4913   -0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011   -1.2305    1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9404   -2.6690    1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2973   -1.3018    2.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1116    1.0614   -0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9250    1.3482    1.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7598   -1.8295   -0.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2063   -2.1507   -0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3350    2.2823    0.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6851    1.6591   -1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1977    1.5393    0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  9  2  0
  9  8  1  0
  8  7  2  0
  7 12  1  0
 12 11  1  0
 11 10  1  0
  7  6  1  0
  6  5  2  0
  2 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 25  1  0
 25 24  1  0
 24 23  1  0
 23 21  1  0
 21 22  2  0
  5  4  1  0
 22 17  1  0
 10  8  1  0
 21 20  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  1
  3 30  1  0
  3 31  1  0
  9 34  1  0
 11 35  1  0
 11 36  1  0
  6 33  1  0
  5 32  1  0
 13 37  1  6
 14 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  6
 16 42  1  0
 18 43  1  0
 19 44  1  0
 24 46  1  0
 24 47  1  0
 22 45  1  0
M  END


  Mrv0541 02241208352D          

 25 28  0  0  0  0            999 V2000
   -0.5253    0.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3351    1.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4970    1.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493    2.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0411    2.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1209    1.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4448    2.7919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0411    3.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493    3.1971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9015    0.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6590   -0.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3069   -0.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0403   -1.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6067   -1.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4164   -1.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5784   -2.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9307   -2.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2022   -2.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0926   -3.4396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069   -3.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069   -2.3069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2022   -0.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9307   -0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7688   -1.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4970   -1.8209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0249240

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CC1=CC2=C(OCO2)C=C1)C(C)C(O)C1=CC=C2OCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O5/c1-12(7-14-3-5-16-18(8-14)24-10-22-16)13(2)20(21)15-4-6-17-19(9-15)25-11-23-17/h3-6,8-9,12-13,20-21H,7,10-11H2,1-2H3

> <INCHI_KEY>
SDXLCXZRXWWAGW-UHFFFAOYSA-N

> <FORMULA>
C20H22O5

> <MOLECULAR_WEIGHT>
342.3857

> <EXACT_MASS>
342.146723814

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.78858591535222

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4-bis(2H-1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-ol

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
4.066393629

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.165096527105732

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1639867790439515

> <JCHEM_POLAR_SURFACE_AREA>
57.150000000000006

> <JCHEM_REFRACTIVITY>
91.66770000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-bis(2H-1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.981   1.737   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.492   2.039   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.794   3.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.585   4.456   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.077   4.004   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.226   2.643   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.830   5.212   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.077   6.421   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.585   5.968   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.550   0.981   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.097  -0.528   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.306  -1.435   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.075  -2.946   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.133  -2.039   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.644  -2.492   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.946  -3.853   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.737  -4.911   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.377  -4.456   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.039  -6.421   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.306  -6.270   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.306  -4.306   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.377  -0.379   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.737  -1.133   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.435  -2.644   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.794  -3.399   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    1    5                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    4    8                                                       
CONECT   10    2   11                                                       
CONECT   11   10   12   23                                                  
CONECT   12   11                                                            
CONECT   13   14   18   24                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18   19                                                  
CONECT   18   13   17                                                       
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   16   20                                                       
CONECT   22   23                                                            
CONECT   23   11   22   24                                                  
CONECT   24   13   23   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

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Synonyms

Not Available

Chemical Formula

C₂₀H₂₂O₅

Average Mass

342.3857 Da

Monoisotopic Mass

342.14672 Da

IUPAC Name

1,4-bis(2H-1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-ol

Traditional Name

1,4-bis(2H-1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-ol

CAS Registry Number

Not Available

SMILES

CC(CC1=CC2=C(OCO2)C=C1)C(C)C(O)C1=CC=C2OCOC2=C1

InChI Identifier

InChI=1S/C20H22O5/c1-12(7-14-3-5-16-18(8-14)24-10-22-16)13(2)20(21)15-4-6-17-19(9-15)25-11-23-17/h3-6,8-9,12-13,20-21H,7,10-11H2,1-2H3

InChI Key

SDXLCXZRXWWAGW-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
Bicuiba oleifera	LOTUS Database	35616633
Iryanthera lancifolia	LOTUS Database	35616633
Magnolia ovata	LOTUS Database	35616633
Myristica fragrans	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzylbutane lignans. These are lignan compounds containing a 2,3-dibenzylbutane moiety.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Dibenzylbutane lignans

Sub Class

Not Available

Direct Parent

Dibenzylbutane lignans

Alternative Parents

Substituents

Dibenzylbutane lignan skeleton
Benzodioxole
Benzenoid
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Acetal
Organic oxygen compound
Hydrocarbon derivative
Aromatic alcohol
Organooxygen compound
Alcohol
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	3.44	ALOGPS
logP	4.07	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	14.17	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	57.15 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	91.67 m³·mol⁻¹	ChemAxon
Polarizability	36.79 Å³	ChemAxon
Number of Rings	4	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

HMDB0038930

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB021537

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

14018332

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,4-bis(2h-1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-ol (NP0249240)

MOL for NP0249240 (1,4-bis(2h-1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-ol)

3D MOL for NP0249240 (1,4-bis(2h-1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-ol)

3D SDF for NP0249240 (1,4-bis(2h-1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-ol)

3D-SDF for NP0249240 (1,4-bis(2h-1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-ol)

PDB for NP0249240 (1,4-bis(2h-1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-ol)

3D PDB for NP0249240 (1,4-bis(2h-1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-ol)

SMILES for NP0249240 (1,4-bis(2h-1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-ol)

INCHI for NP0249240 (1,4-bis(2h-1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-ol)

Structure for NP0249240 (1,4-bis(2h-1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-ol)

3D Structure for NP0249240 (1,4-bis(2h-1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-ol)