NP-MRD: Showing NP-Card for 2,3-bis(2h-1,3-benzodioxol-5-ylmethyl)-4-hydroxybutanal (NP0316711)

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Record Information

Version

2.0

Created at

2022-09-11 16:04:56 UTC

Updated at

2022-09-11 16:04:56 UTC

NP-MRD ID

NP0316711

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,3-bis(2h-1,3-benzodioxol-5-ylmethyl)-4-hydroxybutanal

Description

2,3-Bis[(2H-1,3-benzodioxol-5-yl)methyl]-4-hydroxybutanal belongs to the class of organic compounds known as dibenzylbutane lignans. These are lignan compounds containing a 2,3-dibenzylbutane moiety. 2,3-bis(2h-1,3-benzodioxol-5-ylmethyl)-4-hydroxybutanal is found in Piper cubeba. 2,3-Bis[(2H-1,3-benzodioxol-5-yl)methyl]-4-hydroxybutanal is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201504332D          

 26 29  0  0  0  0            999 V2000
    5.4957    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7093    5.9029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1942    5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7093    4.5680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    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  1  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 16 24  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END

     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
    1.5912   -1.9307   -1.7344 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   -1.4082   -0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8376    0.0326   -0.6200 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4050    0.7160    0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8817    0.5174    0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3942   -0.5582    1.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7673   -0.6988    1.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6263    0.1785    0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0998    1.2589    0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7410    1.4133    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1384    2.0159   -0.3793 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3058    1.6560    0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0123    0.3185    0.6946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6562    0.1994   -0.7668 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0748   -0.5477   -2.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4413    0.1340   -3.0914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3248   -0.5181    0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8198   -0.5042    0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4951   -1.5022   -0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8710   -1.4587   -0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6218   -0.4308   -0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9556    0.5719    0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5758    0.5189    0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9347    1.4582    1.0687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2229    0.8851    0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9884   -0.1400   -0.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685   -2.0675    0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2870    0.5283   -1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2521    1.8204    0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9347    0.4398    1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7723   -1.3002    1.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1905   -1.5406    1.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080    2.2405   -0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.7519   -0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3989    2.2998    1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9112    1.2581   -0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1547   -0.4108   -2.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7424   -1.5910   -1.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9272    0.9987   -3.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9934   -1.5627    0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0186   -0.0333    1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9060   -2.3024   -0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3920   -2.2526   -1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0549    1.2966    1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4841    0.4532    1.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9753    1.6158    0.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
 15 14  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 26  1  0
 26 25  1  0
 25 24  1  0
 24 22  1  0
 22 23  2  0
 14  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8 13  1  0
 13 12  1  0
 12 11  1  0
 11  9  1  0
  9 10  2  0
  3  2  1  0
  2  1  2  0
 23 18  1  0
 10  5  1  0
 22 21  1  0
  9  8  1  0
 16 39  1  0
 15 37  1  0
 15 38  1  0
 14 36  1  6
 17 40  1  0
 17 41  1  0
 19 42  1  0
 20 43  1  0
 25 45  1  0
 25 46  1  0
 23 44  1  0
  3 28  1  6
  4 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
 12 34  1  0
 12 35  1  0
 10 33  1  0
  2 27  1  0
M  END


  Mrv1533004201504332D          

 26 29  0  0  0  0            999 V2000
    5.4957    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7093    5.9029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1942    5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7093    4.5680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    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  1  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 16 24  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0316711

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O6/c21-9-15(5-13-1-3-17-19(7-13)25-11-23-17)16(10-22)6-14-2-4-18-20(8-14)26-12-24-18/h1-4,7-9,15-16,22H,5-6,10-12H2

> <INCHI_KEY>
XSFUERJLALKATQ-UHFFFAOYSA-N

> <FORMULA>
C20H20O6

> <MOLECULAR_WEIGHT>
356.374

> <EXACT_MASS>
356.125988364

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.72798771985345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-bis[(2H-1,3-benzodioxol-5-yl)methyl]-4-hydroxybutanal

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
2.6376352439999993

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.64768028313182

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.420844197934791

> <JCHEM_PKA_STRONGEST_BASIC>
-2.608381875523685

> <JCHEM_POLAR_SURFACE_AREA>
74.22

> <JCHEM_REFRACTIVITY>
92.8468

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-bis(2H-1,3-benzodioxol-5-ylmethyl)-4-hydroxybutanal

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  O   UNK     0      10.259   4.383   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      10.259   5.923   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.925   6.693   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.925   8.233   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.259   9.003   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.259  10.543   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.592  11.313   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.926  10.543   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      14.391  11.019   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      15.296   9.773   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      14.391   8.527   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      12.926   9.003   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.592   8.233   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.591   5.923   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.126   1.597   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.258   6.693   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.258   8.233   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    8   13                                                  
CONECT   13   12    5                                                       
CONECT   14    3   15   25                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   19   24                                                  
CONECT   24   23   16                                                       
CONECT   25   14   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₀O₆

Average Mass

356.3740 Da

Monoisotopic Mass

356.12599 Da

IUPAC Name

2,3-bis[(2H-1,3-benzodioxol-5-yl)methyl]-4-hydroxybutanal

Traditional Name

2,3-bis(2H-1,3-benzodioxol-5-ylmethyl)-4-hydroxybutanal

CAS Registry Number

Not Available

SMILES

OCC(CC1=CC=C2OCOC2=C1)C(CC1=CC=C2OCOC2=C1)C=O

InChI Identifier

InChI=1S/C20H20O6/c21-9-15(5-13-1-3-17-19(7-13)25-11-23-17)16(10-22)6-14-2-4-18-20(8-14)26-12-24-18/h1-4,7-9,15-16,22H,5-6,10-12H2

InChI Key

XSFUERJLALKATQ-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
Piper cubeba	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
Oxacycle
Organoheterocyclic compound
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Aldehyde
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	2.52	ALOGPS
logP	2.64	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	15.42	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	74.22 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	92.85 m³·mol⁻¹	ChemAxon
Polarizability	36.73 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	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

12304213

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,3-bis(2h-1,3-benzodioxol-5-ylmethyl)-4-hydroxybutanal (NP0316711)

MOL for NP0316711 (2,3-bis(2h-1,3-benzodioxol-5-ylmethyl)-4-hydroxybutanal)

3D MOL for NP0316711 (2,3-bis(2h-1,3-benzodioxol-5-ylmethyl)-4-hydroxybutanal)

3D SDF for NP0316711 (2,3-bis(2h-1,3-benzodioxol-5-ylmethyl)-4-hydroxybutanal)

3D-SDF for NP0316711 (2,3-bis(2h-1,3-benzodioxol-5-ylmethyl)-4-hydroxybutanal)

PDB for NP0316711 (2,3-bis(2h-1,3-benzodioxol-5-ylmethyl)-4-hydroxybutanal)

3D PDB for NP0316711 (2,3-bis(2h-1,3-benzodioxol-5-ylmethyl)-4-hydroxybutanal)

SMILES for NP0316711 (2,3-bis(2h-1,3-benzodioxol-5-ylmethyl)-4-hydroxybutanal)

INCHI for NP0316711 (2,3-bis(2h-1,3-benzodioxol-5-ylmethyl)-4-hydroxybutanal)

Structure for NP0316711 (2,3-bis(2h-1,3-benzodioxol-5-ylmethyl)-4-hydroxybutanal)

3D Structure for NP0316711 (2,3-bis(2h-1,3-benzodioxol-5-ylmethyl)-4-hydroxybutanal)