NP-MRD: Showing NP-Card for 4-[(3,4-dimethoxyphenyl)methyl]-3-({4-[5-({4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl}methyl)-2-hydroxy-3-methoxyphenoxy]-3-methoxyphenyl}methyl)oxolan-2-one (NP0213970)

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Record Information

Version

2.0

Created at

2022-09-05 13:07:54 UTC

Updated at

2022-09-05 13:07:54 UTC

NP-MRD ID

NP0213970

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-[(3,4-dimethoxyphenyl)methyl]-3-({4-[5-({4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl}methyl)-2-hydroxy-3-methoxyphenoxy]-3-methoxyphenyl}methyl)oxolan-2-one

Description

4-[(3,4-Dimethoxyphenyl)methyl]-3-({4-[5-({4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl}methyl)-2-hydroxy-3-methoxyphenoxy]-3-methoxyphenyl}methyl)oxolan-2-one belongs to the class of organic compounds known as dibenzylbutyrolactone lignans. These are lignan compounds containing a 3,4-dibenzyloxolan-2-one moiety. 4-[(3,4-Dimethoxyphenyl)methyl]-3-({4-[5-({4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl}methyl)-2-hydroxy-3-methoxyphenoxy]-3-methoxyphenyl}methyl)oxolan-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201503142D          

 54 59  0  0  0  0            999 V2000
    5.0150   -5.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150   -6.2634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3005   -6.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3005   -7.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861   -7.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8716   -7.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1571   -7.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1571   -8.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8246   -9.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5696  -10.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7446  -10.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2597  -10.6754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4897   -9.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7051   -8.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5335   -8.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1466   -7.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751   -6.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905   -6.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0189   -5.7405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6320   -5.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4605   -4.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0736   -3.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9021   -3.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5152   -2.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1826   -1.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7346   -1.9275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3221   -2.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577   -3.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582   -4.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0298   -4.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144   -5.1463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9859   -5.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167   -5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882   -6.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4226   -7.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2072   -6.8446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8203   -7.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2511   -7.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8716   -6.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861   -6.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861   -5.4384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3005   -5.0259    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  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
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  2  0  0  0  0
 27 36  1  0  0  0  0
 25 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 24 39  1  0  0  0  0
 39 40  2  0  0  0  0
 22 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  2  0  0  0  0
 20 45  1  0  0  0  0
 45 46  1  0  0  0  0
 18 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 47 50  2  0  0  0  0
 15 50  1  0  0  0  0
  6 51  1  0  0  0  0
 51 52  2  0  0  0  0
  3 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END

     RDKit          3D

100105  0  0  0  0  0  0  0  0999 V2000
  -10.0537    4.6784    1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4136    3.9177    0.3250 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0721    0.6394    1.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7159    0.9242    1.2696 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9950    0.5788   -0.6653 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8869   -0.2051   -1.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9983   -1.3715   -1.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4639   -2.5869   -1.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6210   -3.6568   -1.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0339   -4.9190   -0.8218 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2775   -3.5208   -1.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4451   -4.6222   -1.4913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8302   -2.3017   -2.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000   -2.1893   -2.3790 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6577   -2.9601    0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4855    2.3379    1.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0603    3.2822    1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7202    4.4718    0.8105 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8947    4.8062    1.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3339    3.8349   -1.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.8143    0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7648   -1.9193    0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026   -1.6394   -0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8071   -0.6114   -0.1473 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9342    0.2297    0.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4793    2.8226   -2.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9035   -0.5804   -2.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5407   -4.6428    0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0934   -4.6486   -1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3551   -3.0388    2.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5836    5.4306    0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0335    0.8548    1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2874   -0.2488   -2.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8846    0.7698   -1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5956    2.7087   -4.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9424    2.4307   -3.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2364    1.1509   -3.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
 41 40  1  0
 40 39  1  0
 39 38  2  0
 38 37  1  0
 37 36  2  0
 36 35  1  0
 35 34  1  0
 34 33  1  0
 33 32  1  0
 32 30  1  0
 30 31  2  0
 30 29  1  0
 29 28  1  0
 28 27  1  0
 27 26  2  0
 26 25  1  0
 25 24  2  0
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M  END


  Mrv1533004201503142D          

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  1  2  1  0  0  0  0
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 18 47  1  0  0  0  0
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 47 50  2  0  0  0  0
 15 50  1  0  0  0  0
  6 51  1  0  0  0  0
 51 52  2  0  0  0  0
  3 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0213970

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(CC2COC(=O)C2CC2=CC=C(OC3=CC(CC4C(CC5=CC=C(OC)C(OC)=C5)COC4=O)=CC(OC)=C3O)C(OC)=C2)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C42H46O12/c1-46-32-10-7-24(17-35(32)48-3)13-28-22-52-41(44)30(28)15-26-9-12-34(37(19-26)50-5)54-39-21-27(20-38(51-6)40(39)43)16-31-29(23-53-42(31)45)14-25-8-11-33(47-2)36(18-25)49-4/h7-12,17-21,28-31,43H,13-16,22-23H2,1-6H3

> <INCHI_KEY>
XOLNWRRGOUKZMJ-UHFFFAOYSA-N

> <FORMULA>
C42H46O12

> <MOLECULAR_WEIGHT>
742.818

> <EXACT_MASS>
742.298926921

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
77.8154173836779

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(3,4-dimethoxyphenyl)methyl]-3-({4-[5-({4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl}methyl)-2-hydroxy-3-methoxyphenoxy]-3-methoxyphenyl}methyl)oxolan-2-one

> <ALOGPS_LOGP>
6.09

> <JCHEM_LOGP>
6.7059598226666655

> <ALOGPS_LOGS>
-6.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.99691191643259

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6142953419311135

> <JCHEM_POLAR_SURFACE_AREA>
137.44

> <JCHEM_REFRACTIVITY>
198.43529999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.00e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(3,4-dimethoxyphenyl)methyl]-3-({4-[5-({4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl}methyl)-2-hydroxy-3-methoxyphenoxy]-3-methoxyphenyl}methyl)oxolan-2-one

> <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  C   UNK     0       9.361 -10.152   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.361 -11.692   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.028 -12.462   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.028 -14.002   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.694 -14.772   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.360 -14.002   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.027 -14.772   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.027 -16.312   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.273 -17.217   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.797 -18.682   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.257 -18.682   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.351 -19.927   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.781 -17.217   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.316 -16.741   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.996 -15.235   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.140 -14.204   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.820 -12.698   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.356 -12.222   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.035 -10.716   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.180  -9.685   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.860  -8.179   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.004  -7.148   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.684  -5.642   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.828  -4.612   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.074  -2.454   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.105  -3.598   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.335  -4.932   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.961  -6.339   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.469  -7.624   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.789  -9.131   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.254  -9.606   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       5.574 -11.113   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.644 -10.161   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.965 -11.667   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -0.789 -13.252   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -2.254 -12.777   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -3.398 -13.807   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.469 -14.759   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.360 -12.462   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.694 -11.692   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       6.694 -10.152   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       8.028  -9.382   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   52                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   51                                                  
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   50                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   47                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   45                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   41                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   39                                                  
CONECT   25   24   26   37                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   36                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   27                                                       
CONECT   37   25   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   24   40                                                  
CONECT   40   39                                                            
CONECT   41   22   42                                                       
CONECT   42   41   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42   20   46                                                  
CONECT   46   45                                                            
CONECT   47   18   48   50                                                  
CONECT   48   47   49                                                       
CONECT   49   48                                                            
CONECT   50   47   15                                                       
CONECT   51    6   52                                                       
CONECT   52   51    3   53                                                  
CONECT   53   52   54                                                       
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₄₆O₁₂

Average Mass

742.8180 Da

Monoisotopic Mass

742.29893 Da

IUPAC Name

4-[(3,4-dimethoxyphenyl)methyl]-3-({4-[5-({4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl}methyl)-2-hydroxy-3-methoxyphenoxy]-3-methoxyphenyl}methyl)oxolan-2-one

Traditional Name

4-[(3,4-dimethoxyphenyl)methyl]-3-({4-[5-({4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl}methyl)-2-hydroxy-3-methoxyphenoxy]-3-methoxyphenyl}methyl)oxolan-2-one

CAS Registry Number

Not Available

SMILES

COC1=CC=C(CC2COC(=O)C2CC2=CC=C(OC3=CC(CC4C(CC5=CC=C(OC)C(OC)=C5)COC4=O)=CC(OC)=C3O)C(OC)=C2)C=C1OC

InChI Identifier

InChI=1S/C42H46O12/c1-46-32-10-7-24(17-35(32)48-3)13-28-22-52-41(44)30(28)15-26-9-12-34(37(19-26)50-5)54-39-21-27(20-38(51-6)40(39)43)16-31-29(23-53-42(31)45)14-25-8-11-33(47-2)36(18-25)49-4/h7-12,17-21,28-31,43H,13-16,22-23H2,1-6H3

InChI Key

XOLNWRRGOUKZMJ-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

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
Diphenylether
Diaryl ether
Methoxyphenol
Dimethoxybenzene
O-dimethoxybenzene
Methoxybenzene
Anisole
Phenoxy compound
Phenol ether
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Gamma butyrolactone
Benzenoid
Tetrahydrofuran
Lactone
Carboxylic acid ester
Ether
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organooxygen 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	6.09	ALOGPS
logP	6.71	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	9	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	137.44 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	198.44 m³·mol⁻¹	ChemAxon
Polarizability	77.82 Å³	ChemAxon
Number of Rings	6	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-[(3,4-dimethoxyphenyl)methyl]-3-({4-[5-({4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl}methyl)-2-hydroxy-3-methoxyphenoxy]-3-methoxyphenyl}methyl)oxolan-2-one (NP0213970)

MOL for NP0213970 (4-[(3,4-dimethoxyphenyl)methyl]-3-({4-[5-({4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl}methyl)-2-hydroxy-3-methoxyphenoxy]-3-methoxyphenyl}methyl)oxolan-2-one)

3D MOL for NP0213970 (4-[(3,4-dimethoxyphenyl)methyl]-3-({4-[5-({4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl}methyl)-2-hydroxy-3-methoxyphenoxy]-3-methoxyphenyl}methyl)oxolan-2-one)

3D SDF for NP0213970 (4-[(3,4-dimethoxyphenyl)methyl]-3-({4-[5-({4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl}methyl)-2-hydroxy-3-methoxyphenoxy]-3-methoxyphenyl}methyl)oxolan-2-one)

3D-SDF for NP0213970 (4-[(3,4-dimethoxyphenyl)methyl]-3-({4-[5-({4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl}methyl)-2-hydroxy-3-methoxyphenoxy]-3-methoxyphenyl}methyl)oxolan-2-one)

PDB for NP0213970 (4-[(3,4-dimethoxyphenyl)methyl]-3-({4-[5-({4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl}methyl)-2-hydroxy-3-methoxyphenoxy]-3-methoxyphenyl}methyl)oxolan-2-one)

3D PDB for NP0213970 (4-[(3,4-dimethoxyphenyl)methyl]-3-({4-[5-({4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl}methyl)-2-hydroxy-3-methoxyphenoxy]-3-methoxyphenyl}methyl)oxolan-2-one)

SMILES for NP0213970 (4-[(3,4-dimethoxyphenyl)methyl]-3-({4-[5-({4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl}methyl)-2-hydroxy-3-methoxyphenoxy]-3-methoxyphenyl}methyl)oxolan-2-one)

INCHI for NP0213970 (4-[(3,4-dimethoxyphenyl)methyl]-3-({4-[5-({4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl}methyl)-2-hydroxy-3-methoxyphenoxy]-3-methoxyphenyl}methyl)oxolan-2-one)

Structure for NP0213970 (4-[(3,4-dimethoxyphenyl)methyl]-3-({4-[5-({4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl}methyl)-2-hydroxy-3-methoxyphenoxy]-3-methoxyphenyl}methyl)oxolan-2-one)

3D Structure for NP0213970 (4-[(3,4-dimethoxyphenyl)methyl]-3-({4-[5-({4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl}methyl)-2-hydroxy-3-methoxyphenoxy]-3-methoxyphenyl}methyl)oxolan-2-one)