NP-MRD: Showing NP-Card for paradisin a (NP0219583)

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Record Information

Version

2.0

Created at

2022-09-05 20:37:55 UTC

Updated at

2022-09-05 20:37:55 UTC

NP-MRD ID

NP0219583

Secondary Accession Numbers

None

Natural Product Identification

Common Name

paradisin a

Description

Paradisin A belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one. paradisin a is found in Citrus paradisi. Based on a literature review very few articles have been published on Paradisin A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052222372D          

 53 58  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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 25 71  1  0
 25 72  1  0
 26 73  1  0
 26 74  1  0
 26 75  1  0
 22 69  1  6
 21 67  1  0
 21 68  1  0
 20 65  1  0
 20 66  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  3 57  1  0
  4 58  1  0
  4 59  1  0
  8 60  1  0
  9 61  1  0
 12 62  1  0
 18 64  1  0
 17 63  1  0
 51 93  1  0
 51 94  1  0
 51 95  1  0
 52 96  1  0
 52 97  1  0
 52 98  1  0
 53 99  1  0
 33 85  1  0
 34 86  1  0
 34 87  1  0
 38 88  1  0
 39 89  1  0
 42 90  1  0
 48 92  1  0
 47 91  1  0
M  END


  Mrv1652309052222372D          

 53 58  0  0  1  0            999 V2000
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2574    9.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369    9.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1014    9.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    5.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177    8.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427    7.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
  6 19  1  0  0  0  0
 13 19  2  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 36 49  1  0  0  0  0
 43 49  2  0  0  0  0
 22 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0219583

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(CC[C@@H](O)C(C)(C)O[C@H](CC\C(C)=C\COC1=C2C=COC2=CC2=C1C=CC(=O)O2)C(C)(C)O)=C/COC1=C2C=COC2=CC2=C1C=CC(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C42H46O11/c1-25(15-19-49-39-27-9-13-37(44)51-33(27)23-31-29(39)17-21-47-31)7-11-35(43)42(5,6)53-36(41(3,4)46)12-8-26(2)16-20-50-40-28-10-14-38(45)52-34(28)24-32-30(40)18-22-48-32/h9-10,13-18,21-24,35-36,43,46H,7-8,11-12,19-20H2,1-6H3/b25-15+,26-16+/t35-,36-/m1/s1

> <INCHI_KEY>
AGWWNHLHAZTYCS-OBKSYJDZSA-N

> <FORMULA>
C42H46O11

> <MOLECULAR_WEIGHT>
726.819

> <EXACT_MASS>
726.304012301

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
79.42808952849558

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[(2E,6R)-7-hydroxy-6-{[(3R,6E)-3-hydroxy-2,6-dimethyl-8-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oct-6-en-2-yl]oxy}-3,7-dimethyloct-2-en-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one

> <JCHEM_LOGP>
6.492370181

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.493480157953275

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.83195668016656

> <JCHEM_PKA_STRONGEST_BASIC>
-2.522748409479677

> <JCHEM_POLAR_SURFACE_AREA>
147.03

> <JCHEM_REFRACTIVITY>
200.73250000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-{[(2E,6R)-7-hydroxy-6-{[(3R,6E)-3-hydroxy-2,6-dimethyl-8-({7-oxofuro[3,2-g]chromen-4-yl}oxy)oct-6-en-2-yl]oxy}-3,7-dimethyloct-2-en-1-yl]oxy}furo[3,2-g]chromen-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  14.630   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  16.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  16.940   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.335  18.480   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.001  19.250   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  18.480   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.347  16.974   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.816  16.813   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.189  18.220   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.334  19.250   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  20.790   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  21.560   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.667  23.100   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.001  23.870   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.001  25.410   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.335  23.100   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  21.560   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  20.790   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336  14.630   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.669  12.320   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.566  12.884   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.106  10.216   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.668  11.550   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.799   2.016   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.705   0.770   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.799  -0.476   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.003  14.630   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      11.233  15.964   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      12.773  13.296   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      13.337  15.400   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   19                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    7   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18    6   13                                                  
CONECT   20    2   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   50                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   49                                                  
CONECT   37   36   38   41                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   37   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   49                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   36   43                                                  
CONECT   50   22   51   52   53                                             
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   50                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₄₆O₁₁

Average Mass

726.8190 Da

Monoisotopic Mass

726.30401 Da

IUPAC Name

4-{[(2E,6R)-7-hydroxy-6-{[(3R,6E)-3-hydroxy-2,6-dimethyl-8-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oct-6-en-2-yl]oxy}-3,7-dimethyloct-2-en-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one

Traditional Name

4-{[(2E,6R)-7-hydroxy-6-{[(3R,6E)-3-hydroxy-2,6-dimethyl-8-({7-oxofuro[3,2-g]chromen-4-yl}oxy)oct-6-en-2-yl]oxy}-3,7-dimethyloct-2-en-1-yl]oxy}furo[3,2-g]chromen-7-one

CAS Registry Number

Not Available

SMILES

C\C(CC[C@@H](O)C(C)(C)O[C@H](CC\C(C)=C\COC1=C2C=COC2=CC2=C1C=CC(=O)O2)C(C)(C)O)=C/COC1=C2C=COC2=CC2=C1C=CC(=O)O2

InChI Identifier

InChI=1S/C42H46O11/c1-25(15-19-49-39-27-9-13-37(44)51-33(27)23-31-29(39)17-21-47-31)7-11-35(43)42(5,6)53-36(41(3,4)46)12-8-26(2)16-20-50-40-28-10-14-38(45)52-34(28)24-32-30(40)18-22-48-32/h9-10,13-18,21-24,35-36,43,46H,7-8,11-12,19-20H2,1-6H3/b25-15+,26-16+/t35-,36-/m1/s1

InChI Key

AGWWNHLHAZTYCS-OBKSYJDZSA-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
Citrus paradisi	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Furanocoumarins

Direct Parent

Psoralens

Alternative Parents

Substituents

Psoralen
Benzopyran
1-benzopyran
Benzofuran
Fatty alcohol
Phenol ether
Alkyl aryl ether
Pyranone
Fatty acyl
Benzenoid
Pyran
Heteroaromatic compound
Furan
Tertiary alcohol
Secondary alcohol
Lactone
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
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	6.49	ChemAxon
pKa (Strongest Acidic)	13.83	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	147.03 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	200.73 m³·mol⁻¹	ChemAxon
Polarizability	79.43 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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

C00057214

Chemspider ID

32699650

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72941753

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for paradisin a (NP0219583)

MOL for NP0219583 (paradisin a)

3D MOL for NP0219583 (paradisin a)

3D SDF for NP0219583 (paradisin a)

3D-SDF for NP0219583 (paradisin a)

PDB for NP0219583 (paradisin a)

3D PDB for NP0219583 (paradisin a)

SMILES for NP0219583 (paradisin a)

INCHI for NP0219583 (paradisin a)

Structure for NP0219583 (paradisin a)

3D Structure for NP0219583 (paradisin a)