NP-MRD: Showing NP-Card for columbianadin (NP0041523)

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Record Information

Version

2.0

Created at

2021-06-20 23:25:01 UTC

Updated at

2021-06-30 00:16:05 UTC

NP-MRD ID

NP0041523

Secondary Accession Numbers

None

Natural Product Identification

Common Name

columbianadin

Provided By

JEOL Database JEOL Logo

Description

Zosimin belongs to the class of organic compounds known as angular furanocoumarins. These are furanocoumarins, with a structure characterized by a furan ring angularly fused to a coumarin. columbianadin is found in Angelica pubescens, Cicuta virosa, Cnidium monnieri, Daucus carota, Heracleum candolleanum, Peucedanum palustre, Semenovia dasycarpa, Tordyliopsis brunonis and Zosima absinthifolia. columbianadin was first documented in 2001 (PMID: 12525036). Based on a literature review a small amount of articles have been published on Zosimin (PMID: 12509159) (PMID: 15322796) (PMID: 16229971) (PMID: 17214937).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101253D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306212101253D          

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M  END
> <DATABASE_ID>
NP0041523

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(=C(\C(=O)OC(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])OC2=C(C3=C(C([H])=C2[H])C([H])=C([H])C(=O)O3)C1([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H20O5/c1-5-11(2)18(21)24-19(3,4)15-10-13-14(22-15)8-6-12-7-9-16(20)23-17(12)13/h5-9,15H,10H2,1-4H3/b11-5-/t15-/m0/s1

> <INCHI_KEY>
JRIBPWOXWIRQOQ-GHAIFCDISA-N

> <FORMULA>
C19H20O5

> <MOLECULAR_WEIGHT>
328.3591

> <EXACT_MASS>
328.13107375

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.03998778928331

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(8S)-2-oxo-2H,8H,9H-furo[2,3-h]chromen-8-yl]propan-2-yl (2Z)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
3.9453308416666673

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.882342875487516

> <JCHEM_POLAR_SURFACE_AREA>
61.83000000000001

> <JCHEM_REFRACTIVITY>
90.1707

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(8S)-2-oxo-8H,9H-furo[2,3-h]chromen-8-yl]propan-2-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 44 46  0  0  0  0  0  0  0  0999 V2000
   -1.9903    1.8969    3.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691    2.4722    2.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1142    1.8468    1.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7605    2.5706    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7808    0.3975    1.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2380   -0.0462    0.8504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8068   -0.3256    1.8598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7284   -1.7772    1.9106 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0740   -2.2156    2.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6226   -2.2106    2.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5136   -2.4143    0.5099 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4194   -1.8375   -0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6814   -3.0731   -1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2728   -4.1739   -0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4482   -5.4650   -1.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0497   -5.6465   -2.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4695   -4.5376   -3.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1023   -4.6901   -4.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4941   -3.6028   -5.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3125   -2.2379   -4.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6901   -1.2655   -5.1901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7034   -2.1151   -3.3054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2838   -3.2496   -2.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7082   -3.8596    0.5717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6826    2.6022    4.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4705    0.9570    3.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0684    1.7369    3.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8921    3.5346    2.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3219    2.5528   -0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2513    2.0998   -0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0749    3.6194    0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1348   -3.3002    2.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9189   -1.8951    1.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2236   -1.7438    3.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6451   -3.2903    3.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733   -1.9589    2.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7292   -1.6945    3.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4690   -2.2758    0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3575   -1.4256   -0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971   -1.0741   -1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1233   -6.3128   -0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1894   -6.6571   -2.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2470   -5.6849   -4.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9691   -3.6722   -6.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 24  1  0
 24 11  1  0
 11 12  1  0
 12 13  1  0
 17 23  2  0
 11  8  1  0
 17 18  1  0
  8  9  1  0
 23 22  1  0
  8  7  1  6
 22 20  1  0
  8 10  1  0
 20 19  1  0
 20 21  2  0
 19 18  2  0
  7  5  1  0
 13 14  2  0
  5  3  1  0
  5  6  2  0
 15 14  1  0
  3  4  1  0
 15 16  2  0
  3  2  2  0
 13 23  1  0
  2 28  1  0
 17 16  1  0
  2  1  1  0
 15 41  1  0
 16 42  1  0
 19 44  1  0
 18 43  1  0
 11 38  1  6
 12 39  1  0
 12 40  1  0
  9 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 10 37  1  0
  4 29  1  0
  4 30  1  0
  4 31  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.990   1.897   3.778  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.669   2.472   2.435  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.114   1.847   1.378  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.761   2.571   0.112  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.781   0.398   1.354  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.238  -0.046   0.850  0.00  0.00           O+0
HETATM    7  O   UNK     0      -1.807  -0.326   1.860  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.728  -1.777   1.911  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.074  -2.216   2.521  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.623  -2.211   2.889  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.514  -2.414   0.510  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.419  -1.837  -0.596  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.681  -3.073  -1.364  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.273  -4.174  -0.635  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.448  -5.465  -1.095  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.050  -5.646  -2.346  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.470  -4.538  -3.101  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.102  -4.690  -4.401  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.494  -3.603  -5.072  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.313  -2.238  -4.546  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.690  -1.266  -5.190  0.00  0.00           O+0
HETATM   22  O   UNK     0      -3.703  -2.115  -3.305  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.284  -3.250  -2.594  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.708  -3.860   0.572  0.00  0.00           O+0
HETATM   25  H   UNK     0      -1.683   2.602   4.558  0.00  0.00           H+0
HETATM   26  H   UNK     0      -1.470   0.957   3.980  0.00  0.00           H+0
HETATM   27  H   UNK     0      -3.068   1.737   3.872  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.892   3.535   2.344  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.322   2.553  -0.053  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.251   2.100  -0.746  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.075   3.619   0.137  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.135  -3.300   2.656  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.919  -1.895   1.903  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.224  -1.744   3.500  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.645  -3.290   3.071  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.373  -1.959   2.511  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.729  -1.694   3.850  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.469  -2.276   0.199  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.357  -1.426  -0.215  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.897  -1.074  -1.180  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.123  -6.313  -0.501  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.189  -6.657  -2.722  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.247  -5.685  -4.808  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.969  -3.672  -6.043  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    3   28    1                                                  
CONECT    3    5    4    2                                                  
CONECT    4    3   29   30   31                                             
CONECT    5    7    3    6                                                  
CONECT    6    5                                                            
CONECT    7    8    5                                                       
CONECT    8   11    9    7   10                                             
CONECT    9    8   32   33   34                                             
CONECT   10    8   35   36   37                                             
CONECT   11   24   12    8   38                                             
CONECT   12   11   13   39   40                                             
CONECT   13   12   14   23                                                  
CONECT   14   24   13   15                                                  
CONECT   15   14   16   41                                                  
CONECT   16   15   17   42                                                  
CONECT   17   23   18   16                                                  
CONECT   18   17   19   43                                                  
CONECT   19   20   18   44                                                  
CONECT   20   22   19   21                                                  
CONECT   21   20                                                            
CONECT   22   23   20                                                       
CONECT   23   17   22   13                                                  
CONECT   24   14   11                                                       
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    2                                                            
CONECT   29    4                                                            
CONECT   30    4                                                            
CONECT   31    4                                                            
CONECT   32    9                                                            
CONECT   33    9                                                            
CONECT   34    9                                                            
CONECT   35   10                                                            
CONECT   36   10                                                            
CONECT   37   10                                                            
CONECT   38   11                                                            
CONECT   39   12                                                            
CONECT   40   12                                                            
CONECT   41   15                                                            
CONECT   42   16                                                            
CONECT   43   18                                                            
CONECT   44   19                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

RDKit          3D

44 46  0  0  0  0  0  0  0  0999 V2000
   -1.9903    1.8969    3.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691    2.4722    2.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1142    1.8468    1.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7605    2.5706    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7808    0.3975    1.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2380   -0.0462    0.8504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8068   -0.3256    1.8598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7284   -1.7772    1.9106 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0740   -2.2156    2.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6226   -2.2106    2.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5136   -2.4143    0.5099 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4194   -1.8375   -0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6814   -3.0731   -1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2728   -4.1739   -0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4482   -5.4650   -1.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0497   -5.6465   -2.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4695   -4.5376   -3.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1023   -4.6901   -4.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4941   -3.6028   -5.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3125   -2.2379   -4.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6901   -1.2655   -5.1901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7034   -2.1151   -3.3054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2838   -3.2496   -2.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7082   -3.8596    0.5717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6826    2.6022    4.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4705    0.9570    3.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0684    1.7369    3.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8921    3.5346    2.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3219    2.5528   -0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2513    2.0998   -0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0749    3.6194    0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1348   -3.3002    2.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9189   -1.8951    1.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2236   -1.7438    3.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6451   -3.2903    3.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733   -1.9589    2.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7292   -1.6945    3.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4690   -2.2758    0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3575   -1.4256   -0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971   -1.0741   -1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1233   -6.3128   -0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1894   -6.6571   -2.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2470   -5.6849   -4.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9691   -3.6722   -6.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 24  1  0
 24 11  1  0
 11 12  1  0
 12 13  1  0
 17 23  2  0
 11  8  1  0
 17 18  1  0
  8  9  1  0
 23 22  1  0
  8  7  1  6
 22 20  1  0
  8 10  1  0
 20 19  1  0
 20 21  2  0
 19 18  2  0
  7  5  1  0
 13 14  2  0
  5  3  1  0
  5  6  2  0
 15 14  1  0
  3  4  1  0
 15 16  2  0
  3  2  2  0
 13 23  1  0
  2 28  1  0
 17 16  1  0
  2  1  1  0
 15 41  1  0
 16 42  1  0
 19 44  1  0
 18 43  1  0
 11 38  1  6
 12 39  1  0
 12 40  1  0
  9 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 10 37  1  0
  4 29  1  0
  4 30  1  0
  4 31  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₀O₅

Average Mass

328.3591 Da

Monoisotopic Mass

328.13107 Da

IUPAC Name

2-[(8S)-2-oxo-2H,8H,9H-furo[2,3-h]chromen-8-yl]propan-2-yl (2Z)-2-methylbut-2-enoate

Traditional Name

2-[(8S)-2-oxo-8H,9H-furo[2,3-h]chromen-8-yl]propan-2-yl (2Z)-2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\C(=O)OC(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])OC2=C(C3=C(C([H])=C2[H])C([H])=C([H])C(=O)O3)C1([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C19H20O5/c1-5-11(2)18(21)24-19(3,4)15-10-13-14(22-15)8-6-12-7-9-16(20)23-17(12)13/h5-9,15H,10H2,1-4H3/b11-5-/t15-/m0/s1

InChI Key

JRIBPWOXWIRQOQ-GHAIFCDISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Angelica pubescens	LOTUS Database	35616633
Cicuta virosa	LOTUS Database	35616633
Cnidium monnieri	LOTUS Database	35616633
Daucus carota	LOTUS Database	35616633
Heracleum candolleanum	LOTUS Database	35616633
Peucedanum palustre	LOTUS Database	35616633
Semenovia dasycarpa	LOTUS Database	35616633
Tordyliopsis brunonis	LOTUS Database	35616633
Zosima absinthifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as angular furanocoumarins. These are furanocoumarins, with a structure characterized by a furan ring angularly fused to a coumarin.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Furanocoumarins

Direct Parent

Angular furanocoumarins

Alternative Parents

Not Available

Substituents

Not Available

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	3.78	ALOGPS
logP	3.95	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	61.83 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	90.17 m³·mol⁻¹	ChemAxon
Polarizability	35.04 Å³	ChemAxon
Number of Rings	3	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

FDB008008

KNApSAcK ID

Not Available

Chemspider ID

4940895

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

132624

Good Scents ID

Not Available

References

General References

Abraham JP, Joe IH, George V, Nielsen OF, Jayakumar VS: Vibrational spectroscopic studies on the natural product, columbianadin. Spectrochim Acta A Mol Biomol Spectrosc. 2003 Jan 1;59(1):193-9. doi: 10.1016/s1386-1425(02)00148-8. [PubMed:12509159 ]
Xu JF, Kong LY: [Studies on chemical constituents from the herb of Peucedanum decursivum (Miq.) Maxim]. Zhongguo Zhong Yao Za Zhi. 2001 Mar;26(3):178-80. [PubMed:12525036 ]
Tammela P, Wennberg T, Vuorela H, Vuorela P: HPLC micro-fractionation coupled to a cell-based assay for automated on-line primary screening of calcium antagonistic components in plant extracts. Anal Bioanal Chem. 2004 Oct;380(4):614-8. doi: 10.1007/s00216-004-2795-7. Epub 2004 Aug 21. [PubMed:15322796 ]
Muckensturm B, Boulanger A, Ouahabi S, Reduron JP: A new irregular diterpenoid from Opopanax chironium. Fitoterapia. 2005 Dec;76(7-8):768-70. doi: 10.1016/j.fitote.2005.06.005. Epub 2005 Oct 17. [PubMed:16229971 ]
Yang XW, Xu B, Ran FX, Wang RQ, Wu J, Cui JR: [Inhibitory effects of 11 coumarin compounds against growth of human bladder carcinoma cell line E-J in vitro]. Zhong Xi Yi Jie He Xue Bao. 2007 Jan;5(1):56-60. doi: 10.3736/jcim20070111. [PubMed:17214937 ]
Zhang, Y.-B., et al. (2012). Zhang, Y.-B., et al, Phytochem. 81, 109 (2012). Phytochem..

Showing NP-Card for columbianadin (NP0041523)

MOL for NP0041523 (columbianadin)

3D MOL for NP0041523 (columbianadin)

3D SDF for NP0041523 (columbianadin)

3D-SDF for NP0041523 (columbianadin)

PDB for NP0041523 (columbianadin)

3D PDB for NP0041523 (columbianadin)

SMILES for NP0041523 (columbianadin)

INCHI for NP0041523 (columbianadin)

Structure for NP0041523 (columbianadin)

3D Structure for NP0041523 (columbianadin)