NP-MRD: Showing NP-Card for 1,4-dimethyl (2r,3r)-2,3-bis(2h-1,3-benzodioxol-5-ylmethyl)butanedioate (NP0284597)

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Record Information

Version

2.0

Created at

2022-09-09 12:22:26 UTC

Updated at

2022-09-09 12:22:26 UTC

NP-MRD ID

NP0284597

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,4-dimethyl (2r,3r)-2,3-bis(2h-1,3-benzodioxol-5-ylmethyl)butanedioate

Description

CHEMBL3361250 belongs to the class of organic compounds known as dibenzylbutane lignans. These are lignan compounds containing a 2,3-dibenzylbutane moiety. 1,4-dimethyl (2r,3r)-2,3-bis(2h-1,3-benzodioxol-5-ylmethyl)butanedioate is found in Heliopsis helianthoides. Based on a literature review very few articles have been published on CHEMBL3361250.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092214222D          

 30 33  0  0  1  0            999 V2000
   -0.5230   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9520   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944    0.7550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    0.7550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -3.6020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5395   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6970   -7.2445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -7.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319   -7.2445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -4.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -2.8875    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
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  6  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  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END

     RDKit          3D

 52 55  0  0  0  0  0  0  0  0999 V2000
    2.8945   -1.7174    2.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3913   -1.2562    1.3648 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1938   -0.5509    1.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5925   -0.3505    2.3541 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6349   -0.0506    0.0111 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4080    1.1287   -0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8285    0.7584   -0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2634    0.2799   -1.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5078    0.0708   -1.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0983    0.5454    0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7703    0.8824    0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2303    0.5707    0.9509 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8503    0.1449    0.1519 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4942    0.6838   -1.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9493    0.9209   -0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4471    2.1009   -0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7651    2.4141   -0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6918    1.5538   -0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2870    0.3846   -1.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9228    0.0873   -1.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4373   -0.2735   -1.8102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5777    0.3894   -1.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0924    1.6425   -0.8520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100   -1.1734    0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8678   -1.9020   -0.3914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4779   -1.6998    1.7980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0278   -2.9778    2.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3997    1.8957    0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6886    2.7878   -0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6391   -0.8397   -1.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3006    0.5125   -2.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0038   -0.1312   -0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6964   -3.3298    1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1701   -3.6999    2.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5813   -3.0147    3.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  5  1  0
  5  6  1  0
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  8  9  1  0
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 15 14  1  0
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 13 11  1  0
 11 12  2  0
  5 16  1  0
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 18 19  2  0
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 22 23  2  0
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 29 30  1  0
 12  7  1  0
 23 18  1  0
 11 10  1  0
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  1 31  1  0
  1 32  1  0
  1 33  1  0
  5 34  1  6
  6 35  1  0
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  8 37  1  0
  9 38  1  0
 14 40  1  0
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 12 39  1  0
 16 42  1  1
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 19 45  1  0
 20 46  1  0
 25 48  1  0
 25 49  1  0
 23 47  1  0
 30 50  1  0
 30 51  1  0
 30 52  1  0
M  END


  Mrv1652309092214222D          

 30 33  0  0  1  0            999 V2000
   -0.5230   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9520   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944    0.7550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    0.7550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -3.6020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5395   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6970   -7.2445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -7.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319   -7.2445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -4.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -2.8875    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
  5  3  1  6  0  0  0
  5  6  1  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  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
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 21 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0284597

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@H](CC1=CC=C2OCOC2=C1)[C@@H](CC1=CC=C2OCOC2=C1)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O8/c1-25-21(23)15(7-13-3-5-17-19(9-13)29-11-27-17)16(22(24)26-2)8-14-4-6-18-20(10-14)30-12-28-18/h3-6,9-10,15-16H,7-8,11-12H2,1-2H3/t15-,16-/m1/s1

> <INCHI_KEY>
YKLDSNGNWJIDLS-HZPDHXFCSA-N

> <FORMULA>
C22H22O8

> <MOLECULAR_WEIGHT>
414.41

> <EXACT_MASS>
414.131467668

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.156764963592714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
3.382489912

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.43837348668011

> <JCHEM_POLAR_SURFACE_AREA>
89.52000000000002

> <JCHEM_REFRACTIVITY>
103.15

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.976  -6.724   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.564  -6.724   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.564  -4.056   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.874  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.644  -4.056   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.874  -2.723   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.723   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.564  -1.389   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.055   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.874  -0.055   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.644  -1.389   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.350   1.409   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.104   2.315   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.858   1.409   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.644  -6.724   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.874  -8.057   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.644  -9.391   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.184  -9.391   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.954 -10.725   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.184 -12.058   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.644 -12.058   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.874 -10.725   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.168 -13.523   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.414 -14.428   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.660 -13.523   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.184  -6.724   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.954  -8.057   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.954  -5.390   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       7.494  -5.390   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   16                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11    7                                                       
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16    5   17   27                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   18                                                       
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   16   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₂O₈

Average Mass

414.4100 Da

Monoisotopic Mass

414.13147 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)[C@H](CC1=CC=C2OCOC2=C1)[C@@H](CC1=CC=C2OCOC2=C1)C(=O)OC

InChI Identifier

InChI=1S/C22H22O8/c1-25-21(23)15(7-13-3-5-17-19(9-13)29-11-27-17)16(22(24)26-2)8-14-4-6-18-20(10-14)30-12-28-18/h3-6,9-10,15-16H,7-8,11-12H2,1-2H3/t15-,16-/m1/s1

InChI Key

YKLDSNGNWJIDLS-HZPDHXFCSA-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
Heliopsis helianthoides	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
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Benzenoid
Methyl ester
Carboxylic acid ester
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

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

58130020

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46894017

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-dimethyl (2r,3r)-2,3-bis(2h-1,3-benzodioxol-5-ylmethyl)butanedioate (NP0284597)

MOL for NP0284597 (1,4-dimethyl (2r,3r)-2,3-bis(2h-1,3-benzodioxol-5-ylmethyl)butanedioate)

3D MOL for NP0284597 (1,4-dimethyl (2r,3r)-2,3-bis(2h-1,3-benzodioxol-5-ylmethyl)butanedioate)

3D SDF for NP0284597 (1,4-dimethyl (2r,3r)-2,3-bis(2h-1,3-benzodioxol-5-ylmethyl)butanedioate)

3D-SDF for NP0284597 (1,4-dimethyl (2r,3r)-2,3-bis(2h-1,3-benzodioxol-5-ylmethyl)butanedioate)

PDB for NP0284597 (1,4-dimethyl (2r,3r)-2,3-bis(2h-1,3-benzodioxol-5-ylmethyl)butanedioate)

3D PDB for NP0284597 (1,4-dimethyl (2r,3r)-2,3-bis(2h-1,3-benzodioxol-5-ylmethyl)butanedioate)

SMILES for NP0284597 (1,4-dimethyl (2r,3r)-2,3-bis(2h-1,3-benzodioxol-5-ylmethyl)butanedioate)

INCHI for NP0284597 (1,4-dimethyl (2r,3r)-2,3-bis(2h-1,3-benzodioxol-5-ylmethyl)butanedioate)

Structure for NP0284597 (1,4-dimethyl (2r,3r)-2,3-bis(2h-1,3-benzodioxol-5-ylmethyl)butanedioate)

3D Structure for NP0284597 (1,4-dimethyl (2r,3r)-2,3-bis(2h-1,3-benzodioxol-5-ylmethyl)butanedioate)