NP-MRD: Showing NP-Card for methyl 5-(2-{6-[2-(dimethylamino)ethyl]-2h-1,3-benzodioxol-5-yl}-1,2-dihydroxyethenyl)-2h-1,3-benzodioxole-4-carboxylate (NP0241871)

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Record Information

Version

2.0

Created at

2022-09-07 02:03:23 UTC

Updated at

2022-09-07 02:03:23 UTC

NP-MRD ID

NP0241871

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 5-(2-{6-[2-(dimethylamino)ethyl]-2h-1,3-benzodioxol-5-yl}-1,2-dihydroxyethenyl)-2h-1,3-benzodioxole-4-carboxylate

Description

Methyl 5-(2-{6-[2-(dimethylamino)ethyl]-2H-1,3-benzodioxol-5-yl}-1,2-dihydroxyethenyl)-2H-1,3-benzodioxole-4-carboxylate belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. methyl 5-(2-{6-[2-(dimethylamino)ethyl]-2h-1,3-benzodioxol-5-yl}-1,2-dihydroxyethenyl)-2h-1,3-benzodioxole-4-carboxylate is found in Fumaria indica. Based on a literature review very few articles have been published on methyl 5-(2-{6-[2-(dimethylamino)ethyl]-2H-1,3-benzodioxol-5-yl}-1,2-dihydroxyethenyl)-2H-1,3-benzodioxole-4-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072204032D          

 31 34  0  0  0  0            999 V2000
   -0.0734   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -6.0604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -6.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -6.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5410   -2.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2055   -1.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3850   -1.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580   -3.7430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429   -4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580   -5.0779    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  4  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 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
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 13 24  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
  5 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 31  1  0  0  0  0
M  END

     RDKit          3D

 54 57  0  0  0  0  0  0  0  0999 V2000
   -5.5122   -2.1474   -0.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5295   -1.5551   -0.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8534   -0.4683   -0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1047   -0.0280   -1.6943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8359    0.1663    0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5234   -0.2303    0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0927   -1.3312   -0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8982   -2.4757   -0.5294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0321   -1.3023   -1.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2718   -2.4071   -2.1044 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8154   -0.1266   -1.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2456    1.1482   -1.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9780    2.3047   -1.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3406    2.2031   -1.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9262    0.9434   -1.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2082   -0.2225   -1.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8569   -1.5455   -1.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6657   -2.0826    0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3179   -1.1386    1.1372 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0212   -1.5021    2.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7753   -1.2285    0.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460    3.4997   -1.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7668    4.3941   -1.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5866    3.6438   -1.7568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6073    0.3954    1.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9875    1.4097    1.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3213    1.8141    1.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2406    1.1882    1.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4795    1.7872    1.3906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3701    2.5082    2.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9752    2.7971    2.7030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2193   -1.3096   -1.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0711   -2.4826   -1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0079   -2.9783   -0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3282   -2.7830   -1.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4702   -3.0129   -2.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8304    1.2113   -1.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0038    0.9038   -1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9472   -1.3756   -1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5266   -2.3007   -1.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424   -3.1004    0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5759   -2.0199    0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0342   -2.5804    2.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024   -1.0605    2.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8715   -1.0370    3.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0452   -2.2750    0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0470   -0.5680    0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3322   -0.9645    1.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7051    5.1465   -0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8714    4.8645   -2.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4537    0.1006    1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2487    1.9098    2.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6939    1.8625    3.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9475    3.4383    2.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 22  1  0
 22 23  1  0
 23 24  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 28  5  1  0
 16 11  1  0
 31 27  1  0
 24 13  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
 25 51  1  0
 26 52  1  0
 30 53  1  0
 30 54  1  0
  8 35  1  0
 10 36  1  0
 12 37  1  0
 23 49  1  0
 23 50  1  0
 15 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
M  END


  Mrv1652309072204032D          

 31 34  0  0  0  0            999 V2000
   -0.0734   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -6.0604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -6.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -6.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5410   -2.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2055   -1.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3850   -1.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580   -3.7430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429   -4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580   -5.0779    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  4  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 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
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 13 24  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
  5 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0241871

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=C(C=CC2=C1OCO2)C(O)=C(O)C1=CC2=C(OCO2)C=C1CCN(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H23NO8/c1-23(2)7-6-12-8-16-17(30-10-29-16)9-14(12)20(25)19(24)13-4-5-15-21(31-11-28-15)18(13)22(26)27-3/h4-5,8-9,24-25H,6-7,10-11H2,1-3H3

> <INCHI_KEY>
QTXGLTPKAWEPFB-UHFFFAOYSA-N

> <FORMULA>
C22H23NO8

> <MOLECULAR_WEIGHT>
429.425

> <EXACT_MASS>
429.142366705

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
43.63482630282057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 5-(2-{6-[2-(dimethylamino)ethyl]-2H-1,3-benzodioxol-5-yl}-1,2-dihydroxyethenyl)-2H-1,3-benzodioxole-4-carboxylate

> <JCHEM_LOGP>
0.8788240713954311

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.402528456627035

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.652914191005986

> <JCHEM_PKA_STRONGEST_BASIC>
9.130610554975583

> <JCHEM_POLAR_SURFACE_AREA>
106.92000000000002

> <JCHEM_REFRACTIVITY>
112.1542

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl 5-(2-{6-[2-(dimethylamino)ethyl]-2H-1,3-benzodioxol-5-yl}-1,2-dihydroxyethenyl)-2H-1,3-benzodioxole-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.137  -2.843   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.137  -4.383   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.197  -5.153   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.530  -4.383   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.197  -6.693   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.530  -7.463   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.864  -6.693   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.864  -5.153   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.198  -7.463   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.198  -9.003   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.531  -6.693   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.531  -5.153   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.865  -4.383   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.199  -5.153   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.199  -6.693   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.865  -7.463   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.865  -9.003   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.199  -9.773   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       9.199 -11.313   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      10.533 -12.083   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.865 -12.083   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.343  -4.122   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.717  -2.716   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.185  -2.876   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.530  -9.003   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.197  -9.773   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.137  -9.003   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.137  -7.463   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.602  -6.987   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.507  -8.233   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.602  -9.479   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   28                                                  
CONECT    6    5    7   25                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   24                                                  
CONECT   14   13   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   14   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   13                                                       
CONECT   25    6   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27    5   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   27                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

View in JSmol

Synonyms

Value	Source
Methyl 5-(2-{6-[2-(dimethylamino)ethyl]-2H-1,3-benzodioxol-5-yl}-1,2-dihydroxyethenyl)-2H-1,3-benzodioxole-4-carboxylic acid	Generator

Chemical Formula

C₂₂H₂₃NO₈

Average Mass

429.4250 Da

Monoisotopic Mass

429.14237 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C(C=CC2=C1OCO2)C(O)=C(O)C1=CC2=C(OCO2)C=C1CCN(C)C

InChI Identifier

InChI=1S/C22H23NO8/c1-23(2)7-6-12-8-16-17(30-10-29-16)9-14(12)20(25)19(24)13-4-5-15-21(31-11-28-15)18(13)22(26)27-3/h4-5,8-9,24-25H,6-7,10-11H2,1-3H3

InChI Key

QTXGLTPKAWEPFB-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
Fumaria indica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Benzodioxole
Phenethylamine
Aralkylamine
Benzenoid
Methyl ester
Amino acid or derivatives
Carboxylic acid ester
Enediol
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid derivative
Oxacycle
Acetal
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Hydrocarbon derivative
Amine
Organic oxide
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organopnictogen compound
Organic nitrogen 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

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

162990062

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 5-(2-{6-[2-(dimethylamino)ethyl]-2h-1,3-benzodioxol-5-yl}-1,2-dihydroxyethenyl)-2h-1,3-benzodioxole-4-carboxylate (NP0241871)

MOL for NP0241871 (methyl 5-(2-{6-[2-(dimethylamino)ethyl]-2h-1,3-benzodioxol-5-yl}-1,2-dihydroxyethenyl)-2h-1,3-benzodioxole-4-carboxylate)

3D MOL for NP0241871 (methyl 5-(2-{6-[2-(dimethylamino)ethyl]-2h-1,3-benzodioxol-5-yl}-1,2-dihydroxyethenyl)-2h-1,3-benzodioxole-4-carboxylate)

3D SDF for NP0241871 (methyl 5-(2-{6-[2-(dimethylamino)ethyl]-2h-1,3-benzodioxol-5-yl}-1,2-dihydroxyethenyl)-2h-1,3-benzodioxole-4-carboxylate)

3D-SDF for NP0241871 (methyl 5-(2-{6-[2-(dimethylamino)ethyl]-2h-1,3-benzodioxol-5-yl}-1,2-dihydroxyethenyl)-2h-1,3-benzodioxole-4-carboxylate)

PDB for NP0241871 (methyl 5-(2-{6-[2-(dimethylamino)ethyl]-2h-1,3-benzodioxol-5-yl}-1,2-dihydroxyethenyl)-2h-1,3-benzodioxole-4-carboxylate)

3D PDB for NP0241871 (methyl 5-(2-{6-[2-(dimethylamino)ethyl]-2h-1,3-benzodioxol-5-yl}-1,2-dihydroxyethenyl)-2h-1,3-benzodioxole-4-carboxylate)

SMILES for NP0241871 (methyl 5-(2-{6-[2-(dimethylamino)ethyl]-2h-1,3-benzodioxol-5-yl}-1,2-dihydroxyethenyl)-2h-1,3-benzodioxole-4-carboxylate)

INCHI for NP0241871 (methyl 5-(2-{6-[2-(dimethylamino)ethyl]-2h-1,3-benzodioxol-5-yl}-1,2-dihydroxyethenyl)-2h-1,3-benzodioxole-4-carboxylate)

Structure for NP0241871 (methyl 5-(2-{6-[2-(dimethylamino)ethyl]-2h-1,3-benzodioxol-5-yl}-1,2-dihydroxyethenyl)-2h-1,3-benzodioxole-4-carboxylate)

3D Structure for NP0241871 (methyl 5-(2-{6-[2-(dimethylamino)ethyl]-2h-1,3-benzodioxol-5-yl}-1,2-dihydroxyethenyl)-2h-1,3-benzodioxole-4-carboxylate)