NP-MRD: Showing NP-Card for Adlumidiceine (NP0069099)

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Record Information

Version

2.0

Created at

2022-04-28 14:25:55 UTC

Updated at

2022-04-28 14:25:55 UTC

NP-MRD ID

NP0069099

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Adlumidiceine

Description

Adlumidiceine 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. Adlumidiceine is found in Corydalis cava, Fumaria agraria, Fumaria capreolata , Fumaria densiflora, Fumaria muralis, Fumaria officinalis , Fumaria parviflora , Fumaria schleicheri, Fumaria vaillantii and Papaver rhoeas . Adlumidiceine is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061311562D          

 29 32  0  0  0  0            999 V2000
   11.8526    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1381    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1381   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4156   -3.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8673   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1381   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1381    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3522   -0.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7512   -3.0270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5952   -3.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3522   -1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  1  0  0  0  0
 12  5  1  0  0  0  0
 12  8  2  0  0  0  0
 13  7  1  0  0  0  0
 13  9  2  0  0  0  0
 13 12  1  0  0  0  0
 14  3  1  0  0  0  0
 15  7  1  0  0  0  0
 15 14  1  0  0  0  0
 16  4  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 18 17  2  0  0  0  0
 19 14  2  0  0  0  0
 20 16  2  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
 22  1  1  0  0  0  0
 22  2  1  0  0  0  0
 22  6  1  0  0  0  0
 23 15  2  0  0  0  0
 24 21  1  0  0  0  0
 25 21  2  0  0  0  0
 26 11  1  0  0  0  0
 26 16  1  0  0  0  0
 27 10  1  0  0  0  0
 27 17  1  0  0  0  0
 28 10  1  0  0  0  0
 28 18  1  0  0  0  0
 29 11  1  0  0  0  0
 29 20  1  0  0  0  0
M  END

     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
    2.1507   -1.5170    2.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6243   -1.0047    1.2153 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9576   -1.5865    1.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7455   -1.6511    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0321   -1.2578   -1.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9586    0.1389   -1.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1309    0.9040   -1.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1423    2.2243   -2.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9413    2.8443   -2.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7898    2.1106   -2.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7743    0.7568   -1.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5617    0.1637   -1.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1162    0.3276   -0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4482    0.9452    0.4445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4146   -0.2270   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1356   -0.9017   -1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3759   -1.4219   -0.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8921   -1.2678    0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1592   -0.5897    1.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313   -0.0714    1.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1698    0.6407    2.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3167    1.8691    2.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2934   -0.0384    2.9858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9043   -0.5749    2.6711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2593   -0.8147    2.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0662   -1.6547    1.1565 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2439    4.1642   -2.6807 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    4.4620   -2.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1432    3.1786   -2.1879 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5305   -2.5658    2.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0498   -1.5900    2.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4557   -0.8633    3.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6455   -0.9208    0.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9205   -2.5522    0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4062   -1.8426    2.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999   -1.4896    0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9544   -2.7884    0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0833   -1.6377   -1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3132   -1.9013   -1.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0442    0.4036   -1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1349    2.6379   -2.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5745   -0.9095   -2.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2134    0.6655   -2.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7705   -1.0533   -2.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9485   -1.9600   -1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5699   -0.6710    3.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7053    0.1556    2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8447   -1.2850    3.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4424    4.8589   -1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0820    5.1579   -2.8841 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 27  1  0
 27 28  1  0
 28 29  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 20  2  0
 20 21  1  0
 21 23  1  0
 21 22  2  0
 20 19  1  0
 19 18  2  0
 18 26  1  0
 26 25  1  0
 25 24  1  0
 18 17  1  0
 17 16  2  0
 11  6  1  0
 16 15  1  0
 29  8  1  0
 24 19  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  7 40  1  0
 28 49  1  0
 28 50  1  0
 10 41  1  0
 12 42  1  0
 12 43  1  0
 23 46  1  0
 25 47  1  0
 25 48  1  0
 17 45  1  0
 16 44  1  0
M  END


  Mrv0541 05061311562D          

 29 32  0  0  0  0            999 V2000
   11.8526    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1381    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1381   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4156   -3.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8673   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1381   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1381    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3522   -0.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7512   -3.0270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5952   -3.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3522   -1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  1  0  0  0  0
 12  5  1  0  0  0  0
 12  8  2  0  0  0  0
 13  7  1  0  0  0  0
 13  9  2  0  0  0  0
 13 12  1  0  0  0  0
 14  3  1  0  0  0  0
 15  7  1  0  0  0  0
 15 14  1  0  0  0  0
 16  4  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 18 17  2  0  0  0  0
 19 14  2  0  0  0  0
 20 16  2  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
 22  1  1  0  0  0  0
 22  2  1  0  0  0  0
 22  6  1  0  0  0  0
 23 15  2  0  0  0  0
 24 21  1  0  0  0  0
 25 21  2  0  0  0  0
 26 11  1  0  0  0  0
 26 16  1  0  0  0  0
 27 10  1  0  0  0  0
 27 17  1  0  0  0  0
 28 10  1  0  0  0  0
 28 18  1  0  0  0  0
 29 11  1  0  0  0  0
 29 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0069099

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN(C)CCC1=CC2=C(OCO2)C=C1CC(=O)C1=C(C(O)=O)C2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H21NO7/c1-22(2)6-5-12-8-17-18(28-10-27-17)9-13(12)7-15(23)14-3-4-16-20(29-11-26-16)19(14)21(24)25/h3-4,8-9H,5-7,10-11H2,1-2H3,(H,24,25)

> <INCHI_KEY>
ZWRGIDKDYJXLHP-UHFFFAOYSA-N

> <FORMULA>
C21H21NO7

> <MOLECULAR_WEIGHT>
399.3939

> <EXACT_MASS>
399.131802031

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
40.88083883509271

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2-{6-[2-(dimethylamino)ethyl]-2H-1,3-benzodioxol-5-yl}acetyl)-2H-1,3-benzodioxole-4-carboxylic acid

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
-0.2314369366905803

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.042707485670444

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.429020810691629

> <JCHEM_PKA_STRONGEST_BASIC>
8.39487112351728

> <JCHEM_POLAR_SURFACE_AREA>
94.53000000000002

> <JCHEM_REFRACTIVITY>
103.27039999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(2-{6-[2-(dimethylamino)ethyl]-2H-1,3-benzodioxol-5-yl}acetyl)-2H-1,3-benzodioxole-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      22.125   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.457   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.123  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.789   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.457  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.791   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.790  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.791  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.124  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.309  -7.057   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.086  -1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.457  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.124  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.123  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.456  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.455  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.791  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.457  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.789  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.455  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.789  -4.620   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      20.791   1.540   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0      15.456  -4.620   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      11.455  -5.390   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      14.123  -5.390   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       9.991  -0.294   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      21.936  -5.650   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      19.778  -6.896   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       9.991  -2.786   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2   22                                                            
CONECT    3    4   14                                                       
CONECT    4    3   16                                                       
CONECT    5    6   12                                                       
CONECT    6    5   22                                                       
CONECT    7   13   15                                                       
CONECT    8   12   17                                                       
CONECT    9   13   18                                                       
CONECT   10   27   28                                                       
CONECT   11   26   29                                                       
CONECT   12    5    8   13                                                  
CONECT   13    7    9   12                                                  
CONECT   14    3   15   19                                                  
CONECT   15    7   14   23                                                  
CONECT   16    4   20   26                                                  
CONECT   17    8   18   27                                                  
CONECT   18    9   17   28                                                  
CONECT   19   14   20   21                                                  
CONECT   20   16   19   29                                                  
CONECT   21   19   24   25                                                  
CONECT   22    1    2    6                                                  
CONECT   23   15                                                            
CONECT   24   21                                                            
CONECT   25   21                                                            
CONECT   26   11   16                                                       
CONECT   27   10   17                                                       
CONECT   28   10   18                                                       
CONECT   29   11   20                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

View in JSmol

Synonyms

Value	Source
5-[[6-[2-(Dimethylamino)ethyl]-1,3-benzodioxol-5-yl]acetyl]-1,3-benzodioxole-4-carboxylic acid, 9ci	HMDB
5-(2-{6-[2-(dimethylamino)ethyl]-2H-1,3-benzodioxol-5-yl}acetyl)-2H-1,3-benzodioxole-4-carboxylate	Generator

Chemical Formula

C₂₁H₂₁NO₇

Average Mass

399.3939 Da

Monoisotopic Mass

399.13180 Da

IUPAC Name

5-(2-{6-[2-(dimethylamino)ethyl]-2H-1,3-benzodioxol-5-yl}acetyl)-2H-1,3-benzodioxole-4-carboxylic acid

Traditional Name

5-(2-{6-[2-(dimethylamino)ethyl]-2H-1,3-benzodioxol-5-yl}acetyl)-2H-1,3-benzodioxole-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

CN(C)CCC1=CC2=C(OCO2)C=C1CC(=O)C1=C(C(O)=O)C2=C(OCO2)C=C1

InChI Identifier

InChI=1S/C21H21NO7/c1-22(2)6-5-12-8-17-18(28-10-27-17)9-13(12)7-15(23)14-3-4-16-20(29-11-26-16)19(14)21(24)25/h3-4,8-9H,5-7,10-11H2,1-2H3,(H,24,25)

InChI Key

ZWRGIDKDYJXLHP-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, 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 cava	LOTUS Database	35616633
Fumaria agraria	Plant	KNApSAcK
Fumaria capreolata	Plant	KNApSAcK
Fumaria densiflora	Plant	KNApSAcK
Fumaria muralis	Plant	KNApSAcK
Fumaria officinalis	Plant	KNApSAcK
Fumaria parviflora	Plant	KNApSAcK
Fumaria schleicheri	Plant	KNApSAcK
Fumaria vaillantii	Plant	KNApSAcK
Papaver rhoeas	Plant	KNApSAcK

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
Aryl ketone
Aryl alkyl ketone
Aralkylamine
Benzenoid
Amino acid or derivatives
Ketone
Tertiary amine
Tertiary aliphatic amine
Amino acid
Acetal
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Amine
Organic oxide
Organic nitrogen compound
Hydrocarbon derivative
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	1.65	ALOGPS
logP	-0.23	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	3.43	ChemAxon
pKa (Strongest Basic)	8.39	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	94.53 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	103.27 m³·mol⁻¹	ChemAxon
Polarizability	40.88 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0040552

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB020327

KNApSAcK ID

C00027269

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

12866383

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Adlumidiceine (NP0069099)

MOL for NP0069099 (Adlumidiceine)

3D MOL for NP0069099 (Adlumidiceine)

3D SDF for NP0069099 (Adlumidiceine)

3D-SDF for NP0069099 (Adlumidiceine)

PDB for NP0069099 (Adlumidiceine)

3D PDB for NP0069099 (Adlumidiceine)

SMILES for NP0069099 (Adlumidiceine)

INCHI for NP0069099 (Adlumidiceine)

Structure for NP0069099 (Adlumidiceine)

3D Structure for NP0069099 (Adlumidiceine)