NP-MRD: Showing NP-Card for (3e)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(3,4-dimethoxyphenyl)methylidene]oxolan-2-one (NP0284965)

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Record Information

Version

2.0

Created at

2022-09-09 12:54:53 UTC

Updated at

2022-09-09 12:54:53 UTC

NP-MRD ID

NP0284965

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3e)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(3,4-dimethoxyphenyl)methylidene]oxolan-2-one

Description

SCHEMBL179982 belongs to the class of organic compounds known as dibenzylbutyrolactone lignans. These are lignan compounds containing a 3,4-dibenzyloxolan-2-one moiety. SCHEMBL179982 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191521062D          

 28 30  0  0  0  0            999 V2000
    4.8946    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -2.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393   -3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430    0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701    0.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1015    1.6988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8861    1.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547    0.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4678    1.1889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524    0.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262   -0.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    2.4134    0.0000 C   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  1  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  2  0  0  0  0
 11 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  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
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  2  0  0  0  0
 15 24  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  2  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

     RDKit          3D

 52 54  0  0  0  0  0  0  0  0999 V2000
    6.1541    2.7631   -1.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1216    1.4654   -0.6389 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    0.9271   -0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7019    1.5709   -0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4737    0.9764   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   -0.2677    0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1782   -0.9035    0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1020   -1.0259   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1607   -1.7294    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5567   -1.9024    1.5359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7507   -2.1215   -0.8559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9021   -1.7565   -1.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1071   -0.5286   -1.3930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9789    0.6777   -1.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2161    0.6073   -0.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2121    1.1191    0.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3403    1.0821    1.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5175    0.5362    0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6669    0.5063    1.7813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6119    1.0472    3.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5391    0.0260   -0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7345   -0.5152   -0.7397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8419   -1.0602   -2.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3994    0.0658   -1.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6462   -0.9005    0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626   -0.3451    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0699   -0.9905    0.4698 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0702   -2.2766    1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4336    2.8641   -2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1762    3.0044   -1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8583    3.4907   -0.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7228    2.5596   -0.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6109    1.5619   -0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1060   -1.3570    1.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2139   -2.5766   -2.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4542   -1.4714   -2.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8128   -0.4063   -1.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2824    0.7693   -2.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4534    1.6307   -1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3104    1.5554    1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2975    1.4930    2.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6543    1.0658    3.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1389    2.0578    3.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9708    0.3628    3.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9414   -1.6533   -2.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7526   -1.7052   -2.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8866   -0.2177   -2.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4362   -0.3359   -2.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334   -1.8815    1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4379   -3.0087    0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1403   -2.5986    1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7140   -2.2502    2.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
 19 18  1  0
 18 17  2  0
 17 16  1  0
 16 15  2  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11  9  1  0
  9 10  2  0
  9  8  1  0
  8  7  2  0
  7  6  1  0
  6  5  2  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  1  0
  3 26  1  0
 26 27  1  0
 27 28  1  0
 26 25  2  0
 15 24  1  0
 24 21  2  0
 21 22  1  0
 22 23  1  0
 21 18  1  0
  8 13  1  0
 25  6  1  0
 20 42  1  0
 20 43  1  0
 20 44  1  0
 17 41  1  0
 16 40  1  0
 14 38  1  0
 14 39  1  0
 13 37  1  6
 12 35  1  0
 12 36  1  0
  7 34  1  0
  5 33  1  0
  4 32  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 28 50  1  0
 28 51  1  0
 28 52  1  0
 25 49  1  0
 24 48  1  0
 23 45  1  0
 23 46  1  0
 23 47  1  0
M  END


  Mrv1533004191521062D          

 28 30  0  0  0  0            999 V2000
    4.8946    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -2.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393   -3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430    0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701    0.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1015    1.6988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8861    1.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547    0.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4678    1.1889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524    0.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262   -0.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    2.4134    0.0000 C   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  1  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  2  0  0  0  0
 11 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  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
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  2  0  0  0  0
 15 24  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  2  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0284965

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(CC2COC(=O)\C2=C\C2=CC=C(OC)C(OC)=C2)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O6/c1-24-18-7-5-14(11-20(18)26-3)9-16-13-28-22(23)17(16)10-15-6-8-19(25-2)21(12-15)27-4/h5-8,10-12,16H,9,13H2,1-4H3/b17-10+

> <INCHI_KEY>
GYSZMZNMGGZKEN-LICLKQGHSA-N

> <FORMULA>
C22H24O6

> <MOLECULAR_WEIGHT>
384.428

> <EXACT_MASS>
384.157288493

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
39.097299378181994

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(3,4-dimethoxyphenyl)methylidene]oxolan-2-one

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
3.749991657

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.290510956740051

> <JCHEM_POLAR_SURFACE_AREA>
63.22000000000001

> <JCHEM_REFRACTIVITY>
105.47489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(3,4-dimethoxyphenyl)methylidene]oxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       9.137   3.735   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.137   2.195   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.803   1.425   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.803  -0.115   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.469  -0.885   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.136  -0.115   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.802  -0.885   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.802  -2.425   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.048  -3.330   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.572  -4.795   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.032  -4.795   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.127  -6.041   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.556  -3.330   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.091  -2.854   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.771  -1.348   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.693  -0.872   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.014   0.634   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.131   1.665   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.189   3.171   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.654   3.647   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.595   1.189   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.740   2.219   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.204   1.743   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.916  -0.317   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.136   1.425   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.469   2.195   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.469   3.735   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.803   4.505   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   26                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   25                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    8   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   15                                                       
CONECT   25    6   26                                                       
CONECT   26   25    3   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₄O₆

Average Mass

384.4280 Da

Monoisotopic Mass

384.15729 Da

IUPAC Name

(3E)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(3,4-dimethoxyphenyl)methylidene]oxolan-2-one

Traditional Name

(3E)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(3,4-dimethoxyphenyl)methylidene]oxolan-2-one

CAS Registry Number

Not Available

SMILES

COC1=CC=C(CC2COC(=O)\C2=C\C2=CC=C(OC)C(OC)=C2)C=C1OC

InChI Identifier

InChI=1S/C22H24O6/c1-24-18-7-5-14(11-20(18)26-3)9-16-13-28-22(23)17(16)10-15-6-8-19(25-2)21(12-15)27-4/h5-8,10-12,16H,9,13H2,1-4H3/b17-10+

InChI Key

GYSZMZNMGGZKEN-LICLKQGHSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzylbutyrolactone lignans. These are lignan compounds containing a 3,4-dibenzyloxolan-2-one moiety.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Tetrahydrofuran lignans

Direct Parent

Dibenzylbutyrolactone lignans

Alternative Parents

Substituents

Dibenzylbutyrolactone
Lignan lactone
Dimethoxybenzene
O-dimethoxybenzene
Methoxybenzene
Anisole
Phenoxy compound
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Gamma butyrolactone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Oxolane
Carboxylic acid ester
Lactone
Ether
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Carbonyl group
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	3.93	ALOGPS
logP	3.75	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	63.22 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	105.47 m³·mol⁻¹	ChemAxon
Polarizability	39.1 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

21722898

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3e)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(3,4-dimethoxyphenyl)methylidene]oxolan-2-one (NP0284965)

MOL for NP0284965 ((3e)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(3,4-dimethoxyphenyl)methylidene]oxolan-2-one)

3D MOL for NP0284965 ((3e)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(3,4-dimethoxyphenyl)methylidene]oxolan-2-one)

3D SDF for NP0284965 ((3e)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(3,4-dimethoxyphenyl)methylidene]oxolan-2-one)

3D-SDF for NP0284965 ((3e)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(3,4-dimethoxyphenyl)methylidene]oxolan-2-one)

PDB for NP0284965 ((3e)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(3,4-dimethoxyphenyl)methylidene]oxolan-2-one)

3D PDB for NP0284965 ((3e)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(3,4-dimethoxyphenyl)methylidene]oxolan-2-one)

SMILES for NP0284965 ((3e)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(3,4-dimethoxyphenyl)methylidene]oxolan-2-one)

INCHI for NP0284965 ((3e)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(3,4-dimethoxyphenyl)methylidene]oxolan-2-one)

Structure for NP0284965 ((3e)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(3,4-dimethoxyphenyl)methylidene]oxolan-2-one)

3D Structure for NP0284965 ((3e)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(3,4-dimethoxyphenyl)methylidene]oxolan-2-one)