NP-MRD: Showing NP-Card for Fumaramine (NP0069890)

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Record Information

Version

2.0

Created at

2022-04-28 15:12:06 UTC

Updated at

2022-04-28 15:12:06 UTC

NP-MRD ID

NP0069890

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Fumaramine

Description

Fumaramine belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone. Fumaramine is found in Corydalis thyrsifolia, Fumaria densiflora, Fumaria indica , Fumaria kralikii, Fumaria parviflora Lam. , Fumaria schleicheri Soy-Will., Fumaria vaillantii and Fumaria vaillantii Loisl. . Fumaramine was first documented in 1991 (PMID: 1957677). Based on a literature review very few articles have been published on Fumaramine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282217122D          

 28 32  0  0  0  0            999 V2000
    1.8916   -0.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0846    0.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8297    0.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3817    1.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1887    1.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436    0.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2686    0.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7536   -0.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5236    1.3521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8561    1.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8561    2.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417    3.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272    2.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127    3.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127    3.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272    4.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417    3.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8561    4.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8561    5.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5706    5.5495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5706    6.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851    5.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0719    4.1544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5568    3.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0719    2.8195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6721   -0.5886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242   -1.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9778   -0.8661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 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
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 14 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  1 28  1  0  0  0  0
M  END

     RDKit          3D

 48 52  0  0  0  0  0  0  0  0999 V2000
   -4.5183   -2.6632    0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8454   -1.4619    0.0878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6180   -0.9373   -1.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5496   -1.8564   -0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6787   -0.7977   -0.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4036    0.3544   -0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0841    1.5509   -0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8848    2.6727    0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9903    2.6050    1.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3221    1.4412    1.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5271    0.3164    0.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1265   -0.8963    1.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3595   -1.1692    1.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0781   -2.3811    1.4201 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3868   -2.3152    0.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3196   -3.1643    0.9839 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5132   -1.0619    0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039   -0.3801    0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.8438   -0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2958    1.3527   -1.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4885    0.6888   -1.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6046   -0.5344   -0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8952   -0.9900   -0.7748 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7166    0.1339   -1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    0.9727   -1.7540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9951    3.8835    2.0492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4771    4.7856    1.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4261    3.9644    0.3624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5390   -3.4616   -0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5572   -2.3590    0.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0188   -3.0261    1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4049   -0.2535   -0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1017   -1.8039   -1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0037   -0.3521   -1.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0341   -2.5021    0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7225   -2.6048   -1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6867   -1.2971   -1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0404   -0.4798   -1.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7773    1.6079   -1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    1.4183    2.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4349   -1.6453    1.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6653   -3.1519    1.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2937    1.3913   -0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088    2.3217   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1494    0.6312   -0.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5257   -0.1293   -1.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9217    5.6831    1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6498    5.0558    0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 26  1  0
 26 27  1  0
 27 28  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 11  6  1  0
 18 13  1  0
 25 21  1  0
 28  8  1  0
 22 17  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  7 39  1  0
 27 47  1  0
 27 48  1  0
 10 40  1  0
 12 41  1  0
 14 42  1  0
 19 43  1  0
 20 44  1  0
 24 45  1  0
 24 46  1  0
M  END


  Mrv1652304282217122D          

 28 32  0  0  0  0            999 V2000
    1.8916   -0.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0846    0.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8297    0.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3817    1.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1887    1.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436    0.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2686    0.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7536   -0.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5236    1.3521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8561    1.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8561    2.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417    3.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272    2.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127    3.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127    3.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272    4.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417    3.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8561    4.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8561    5.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5706    5.5495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5706    6.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851    5.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0719    4.1544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5568    3.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0719    2.8195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6721   -0.5886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242   -1.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9778   -0.8661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 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
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 14 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  1 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0069890

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN(C)CCC1=CC2=C(OCO2)C=C1\C=C1\NC(=O)C2=C1C=CC1=C2OCO1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20N2O5/c1-23(2)6-5-12-8-17-18(27-10-26-17)9-13(12)7-15-14-3-4-16-20(28-11-25-16)19(14)21(24)22-15/h3-4,7-9H,5-6,10-11H2,1-2H3,(H,22,24)/b15-7+

> <INCHI_KEY>
ZURFNKDWDFKHSG-VIZOYTHASA-N

> <FORMULA>
C21H20N2O5

> <MOLECULAR_WEIGHT>
380.4

> <EXACT_MASS>
380.137221752

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
40.272726183421796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6E)-6-({6-[2-(dimethylamino)ethyl]-2H-1,3-benzodioxol-5-yl}methylidene)-2H,6H,7H,8H-[1,3]dioxolo[4,5-e]isoindol-8-one

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
2.098659174

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.20037183762772

> <JCHEM_PKA_STRONGEST_BASIC>
9.049435103905315

> <JCHEM_POLAR_SURFACE_AREA>
69.26000000000002

> <JCHEM_REFRACTIVITY>
103.9504

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6E)-6-({6-[2-(dimethylamino)ethyl]-2H-1,3-benzodioxol-5-yl}methylidene)-2H,7H-[1,3]dioxolo[4,5-e]isoindol-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       3.531  -0.085   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.025   0.235   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.549   1.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.579   2.844   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.086   2.524   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.561   1.059   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.101   1.059   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.007  -0.187   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       6.577   2.524   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       5.331   3.429   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.331   4.969   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.998   5.739   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.664   4.969   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.330   5.739   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.330   7.279   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.664   8.049   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.998   7.279   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.331   8.049   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.331   9.589   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       6.665  10.359   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       6.665  11.899   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.999   9.589   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.134   7.755   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.039   6.509   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.134   5.263   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.255  -1.099   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.285  -2.243   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.692  -1.617   0.000  0.00  0.00           O+0
CONECT    1    2    6   28                                                  
CONECT    2    1    3   26                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   25                                                  
CONECT   15   14   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   15   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   14                                                       
CONECT   26    2   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27    1                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₀N₂O₅

Average Mass

380.4000 Da

Monoisotopic Mass

380.13722 Da

IUPAC Name

(6E)-6-({6-[2-(dimethylamino)ethyl]-2H-1,3-benzodioxol-5-yl}methylidene)-2H,6H,7H,8H-[1,3]dioxolo[4,5-e]isoindol-8-one

Traditional Name

(6E)-6-({6-[2-(dimethylamino)ethyl]-2H-1,3-benzodioxol-5-yl}methylidene)-2H,7H-[1,3]dioxolo[4,5-e]isoindol-8-one

CAS Registry Number

Not Available

SMILES

CN(C)CCC1=CC2=C(OCO2)C=C1\C=C1\NC(=O)C2=C1C=CC1=C2OCO1

InChI Identifier

InChI=1S/C21H20N2O5/c1-23(2)6-5-12-8-17-18(27-10-26-17)9-13(12)7-15-14-3-4-16-20(28-11-25-16)19(14)21(24)22-15/h3-4,7-9H,5-6,10-11H2,1-2H3,(H,22,24)/b15-7+

InChI Key

ZURFNKDWDFKHSG-VIZOYTHASA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Corydalis thyrsifolia	Plant	KNApSAcK
Fumaria densiflora	Plant	KNApSAcK
Fumaria indica	Plant	KNApSAcK
Fumaria kralikii	Plant	KNApSAcK
Fumaria parviflora	Plant	KNApSAcK
Fumaria schleicheri Soy-Will.	Plant	KNApSAcK
Fumaria vaillantii	LOTUS Database	35616633
Fumaria vaillantii Loisl.	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoindoles and derivatives

Sub Class

Isoindolines

Direct Parent

Isoindolones

Alternative Parents

Substituents

Isoindolone
Benzodioxole
Isoindole
Phenethylamine
Aralkylamine
Benzenoid
Amino acid or derivatives
Carboxamide group
Lactam
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Acetal
Carboxylic acid derivative
Oxacycle
Azacycle
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
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
logP	2.05	ALOGPS
logP	2.1	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	11.2	ChemAxon
pKa (Strongest Basic)	9.05	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	69.26 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	103.95 m³·mol⁻¹	ChemAxon
Polarizability	40.27 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00028281

Chemspider ID

4952661

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6450006

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Li YW, Fang QC: [Isoquinoline alkaloids from Corydalis thyrsiflora prain]. Yao Xue Xue Bao. 1991;26(4):303-6. [PubMed:1957677 ]

Showing NP-Card for Fumaramine (NP0069890)

MOL for NP0069890 (Fumaramine)

3D MOL for NP0069890 (Fumaramine)

3D SDF for NP0069890 (Fumaramine)

3D-SDF for NP0069890 (Fumaramine)

PDB for NP0069890 (Fumaramine)

3D PDB for NP0069890 (Fumaramine)

SMILES for NP0069890 (Fumaramine)

INCHI for NP0069890 (Fumaramine)

Structure for NP0069890 (Fumaramine)

3D Structure for NP0069890 (Fumaramine)