NP-MRD: Showing NP-Card for 7-{2-[2-(dimethylamino)ethyl]-4,5-dimethoxyphenyl}-2h,7h-indeno[4,5-d][1,3]dioxole-6,8-dione (NP0297392)

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Record Information

Version

2.0

Created at

2022-09-10 07:40:53 UTC

Updated at

2022-09-10 07:40:53 UTC

NP-MRD ID

NP0297392

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-{2-[2-(dimethylamino)ethyl]-4,5-dimethoxyphenyl}-2h,7h-indeno[4,5-d][1,3]dioxole-6,8-dione

Description

Densiflorine belongs to the class of organic compounds known as indanediones. Indanediones are compounds containing an indane ring bearing two ketone groups. 7-{2-[2-(dimethylamino)ethyl]-4,5-dimethoxyphenyl}-2h,7h-indeno[4,5-d][1,3]dioxole-6,8-dione is found in Fumaria densiflora and Fumaria sepium. Densiflorine is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201505012D          

 29 32  0  0  0  0            999 V2000
   -2.1101   -3.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1101   -2.6988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3956   -2.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3956   -1.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6811   -1.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6811   -0.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3956    0.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1101   -0.2238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1101   -1.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8245    0.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0333   -1.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0333   -2.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6811   -2.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6811   -3.5238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3956   -3.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478   -1.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341   -0.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2210    0.3237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410   -0.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535    0.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8785    0.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910   -0.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0980   -0.2284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1842   -1.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4306   -1.3844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8785   -0.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535   -0.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5015   -1.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6730   -2.1914    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
  4  5  1  0  0  0  0
  5  6  1  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
  8 10  1  0  0  0  0
  5 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  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
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END

     RDKit          3D

 52 55  0  0  0  0  0  0  0  0999 V2000
   -4.6912    1.8923   -0.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5745    2.7501   -1.0205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3447    2.3304   -0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1841    1.0616   -0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9461    0.5760    0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9662   -0.7597    0.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0699   -0.7485    2.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1928   -2.0407    3.0605 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4765   -2.6687    2.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1062   -2.9421    2.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1364    1.3598    0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414    1.0210    0.8211 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4089    1.5557   -0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8871    2.6953   -0.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6545    0.3819   -1.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0649    0.2287   -2.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2245   -1.0381   -2.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9653   -2.1635   -2.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518   -2.0259   -0.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3985   -0.7819   -0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9868   -0.2879    0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1339   -0.9710    1.9903 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3786   -3.3282   -0.4473 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1395   -4.2103   -1.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0361   -3.5301   -2.5357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285    2.6650   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2284    3.1381   -0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3984    4.4206   -1.0833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2528    5.2557   -1.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7978    1.4727    0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6027    1.0947   -1.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5826    2.5347   -1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0660    0.4124   -0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9022   -1.2682    0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1963   -1.4640    0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0346   -0.2055    2.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2920   -0.1867    2.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6266   -2.8867    1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4956   -3.6399    3.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2519   -2.0255    3.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2957   -3.0023    1.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5028   -3.9757    3.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167   -2.6984    3.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7295    1.6369    1.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2626    1.1378   -2.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5519   -1.0832   -4.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7073   -5.2144   -1.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1873   -4.2604   -0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7855    3.3651   -0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2116    5.3297   -0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5163    6.2841   -1.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    4.8075   -1.8334 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  5 11  2  0
 11 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 25  1  0
 25 24  1  0
 24 23  1  0
 23 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 27  3  1  0
 21 12  1  0
 20 15  1  0
 19 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  9 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 10 43  1  0
 26 49  1  0
 29 50  1  0
 29 51  1  0
 29 52  1  0
 12 44  1  1
 16 45  1  0
 17 46  1  0
 24 47  1  0
 24 48  1  0
M  END


  Mrv1533004201505012D          

 29 32  0  0  0  0            999 V2000
   -2.1101   -3.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1101   -2.6988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3956   -2.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3956   -1.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6811   -1.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6811   -0.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3956    0.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1101   -0.2238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1101   -1.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8245    0.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0333   -1.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0333   -2.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6811   -2.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6811   -3.5238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3956   -3.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478   -1.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341   -0.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2210    0.3237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410   -0.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535    0.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8785    0.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910   -0.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0980   -0.2284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1842   -1.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4306   -1.3844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8785   -0.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535   -0.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5015   -1.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6730   -2.1914    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
  4  5  1  0  0  0  0
  5  6  1  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
  8 10  1  0  0  0  0
  5 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  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
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0297392

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(CCN(C)C)=C(C=C1OC)C1C(=O)C2=CC=C3OCOC3=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H23NO6/c1-23(2)8-7-12-9-16(26-3)17(27-4)10-14(12)18-20(24)13-5-6-15-22(29-11-28-15)19(13)21(18)25/h5-6,9-10,18H,7-8,11H2,1-4H3

> <INCHI_KEY>
OALWQTMURSABLQ-UHFFFAOYSA-N

> <FORMULA>
C22H23NO6

> <MOLECULAR_WEIGHT>
397.427

> <EXACT_MASS>
397.152537465

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
41.94254161346786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-{2-[2-(dimethylamino)ethyl]-4,5-dimethoxyphenyl}-2H,6H,7H,8H-indeno[4,5-d][1,3]dioxole-6,8-dione

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
-0.633932131149723

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6913612028240834

> <JCHEM_PKA_STRONGEST_BASIC>
7.92738350123464

> <JCHEM_POLAR_SURFACE_AREA>
74.30000000000001

> <JCHEM_REFRACTIVITY>
107.22449999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{2-[2-(dimethylamino)ethyl]-4,5-dimethoxyphenyl}-2H,7H-indeno[4,5-d][1,3]dioxole-6,8-dione

> <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      -3.939  -6.578   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.939  -5.038   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.605  -4.268   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.605  -2.728   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.271  -1.958   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.271  -0.418   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.605   0.352   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -3.939  -0.418   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -3.939  -1.958   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.272   0.352   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.062  -2.728   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.062  -4.268   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.271  -5.038   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.271  -6.578   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.605  -7.348   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.396  -1.958   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.557  -0.426   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.412   0.604   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.063  -0.106   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.833   1.228   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.373   1.228   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.143  -0.106   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.650  -0.426   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.811  -1.958   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.404  -2.584   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.373  -1.440   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.833  -1.440   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.803  -2.584   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.123  -4.091   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    5   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12    3   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   11   17   28                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   27                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   22   27                                                  
CONECT   27   26   19   28                                                  
CONECT   28   27   16   29                                                  
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₃NO₆

Average Mass

397.4270 Da

Monoisotopic Mass

397.15254 Da

IUPAC Name

7-{2-[2-(dimethylamino)ethyl]-4,5-dimethoxyphenyl}-2H,6H,7H,8H-indeno[4,5-d][1,3]dioxole-6,8-dione

Traditional Name

7-{2-[2-(dimethylamino)ethyl]-4,5-dimethoxyphenyl}-2H,7H-indeno[4,5-d][1,3]dioxole-6,8-dione

CAS Registry Number

Not Available

SMILES

COC1=CC(CCN(C)C)=C(C=C1OC)C1C(=O)C2=CC=C3OCOC3=C2C1=O

InChI Identifier

InChI=1S/C22H23NO6/c1-23(2)8-7-12-9-16(26-3)17(27-4)10-14(12)18-20(24)13-5-6-15-22(29-11-28-15)19(13)21(18)25/h5-6,9-10,18H,7-8,11H2,1-4H3

InChI Key

OALWQTMURSABLQ-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 densiflora	LOTUS Database	35616633
Fumaria sepium	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indanediones. Indanediones are compounds containing an indane ring bearing two ketone groups.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Indanedione
O-dimethoxybenzene
Dimethoxybenzene
Benzodioxole
Phenethylamine
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
1,3-diketone
Aralkylamine
Monocyclic benzene moiety
1,3-dicarbonyl compound
Ketone
Tertiary amine
Tertiary aliphatic amine
Oxacycle
Acetal
Ether
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Aldehyde
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
logP	2.17	ALOGPS
logP	-0.63	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	3.69	ChemAxon
pKa (Strongest Basic)	7.93	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	74.3 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	107.22 m³·mol⁻¹	ChemAxon
Polarizability	41.94 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

343060

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7-{2-[2-(dimethylamino)ethyl]-4,5-dimethoxyphenyl}-2h,7h-indeno[4,5-d][1,3]dioxole-6,8-dione (NP0297392)

MOL for NP0297392 (7-{2-[2-(dimethylamino)ethyl]-4,5-dimethoxyphenyl}-2h,7h-indeno[4,5-d][1,3]dioxole-6,8-dione)

3D MOL for NP0297392 (7-{2-[2-(dimethylamino)ethyl]-4,5-dimethoxyphenyl}-2h,7h-indeno[4,5-d][1,3]dioxole-6,8-dione)

3D SDF for NP0297392 (7-{2-[2-(dimethylamino)ethyl]-4,5-dimethoxyphenyl}-2h,7h-indeno[4,5-d][1,3]dioxole-6,8-dione)

3D-SDF for NP0297392 (7-{2-[2-(dimethylamino)ethyl]-4,5-dimethoxyphenyl}-2h,7h-indeno[4,5-d][1,3]dioxole-6,8-dione)

PDB for NP0297392 (7-{2-[2-(dimethylamino)ethyl]-4,5-dimethoxyphenyl}-2h,7h-indeno[4,5-d][1,3]dioxole-6,8-dione)

3D PDB for NP0297392 (7-{2-[2-(dimethylamino)ethyl]-4,5-dimethoxyphenyl}-2h,7h-indeno[4,5-d][1,3]dioxole-6,8-dione)

SMILES for NP0297392 (7-{2-[2-(dimethylamino)ethyl]-4,5-dimethoxyphenyl}-2h,7h-indeno[4,5-d][1,3]dioxole-6,8-dione)

INCHI for NP0297392 (7-{2-[2-(dimethylamino)ethyl]-4,5-dimethoxyphenyl}-2h,7h-indeno[4,5-d][1,3]dioxole-6,8-dione)

Structure for NP0297392 (7-{2-[2-(dimethylamino)ethyl]-4,5-dimethoxyphenyl}-2h,7h-indeno[4,5-d][1,3]dioxole-6,8-dione)

3D Structure for NP0297392 (7-{2-[2-(dimethylamino)ethyl]-4,5-dimethoxyphenyl}-2h,7h-indeno[4,5-d][1,3]dioxole-6,8-dione)