NP-MRD: Showing NP-Card for 4-{[(2e)-6-{[(6e)-3-hydroxy-2,6-dimethyl-8-({7-oxofuro[3,2-g]chromen-4-yl}oxy)oct-6-en-2-yl]oxy}-3,7-dimethylocta-2,7-dien-1-yl]oxy}furo[3,2-g]chromen-7-one (NP0208767)

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Record Information

Version

2.0

Created at

2022-09-05 05:53:56 UTC

Updated at

2022-09-05 05:53:56 UTC

NP-MRD ID

NP0208767

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

CHEMBL1743356, also known as GF-I-4, 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. 4-{[(2e)-6-{[(6e)-3-hydroxy-2,6-dimethyl-8-({7-oxofuro[3,2-g]chromen-4-yl}oxy)oct-6-en-2-yl]oxy}-3,7-dimethylocta-2,7-dien-1-yl]oxy}furo[3,2-g]chromen-7-one is found in Citrus paradisi. Based on a literature review very few articles have been published on CHEMBL1743356.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052207532D          

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M  END

     RDKit          3D

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  3 55  1  0
  3 56  1  0
  3 57  1  0
  1 53  1  0
  1 54  1  0
  4 58  1  6
  5 59  1  0
  5 60  1  0
  6 61  1  0
  6 62  1  0
  8 63  1  0
  8 64  1  0
  8 65  1  0
  9 66  1  0
 10 67  1  0
 10 68  1  0
 14 69  1  0
 15 70  1  0
 18 71  1  0
 24 73  1  0
 23 72  1  0
 28 74  1  0
 28 75  1  0
 28 76  1  0
 29 77  1  0
 29 78  1  0
 29 79  1  0
 30 80  1  1
 31 81  1  0
 32 82  1  0
 32 83  1  0
 33 84  1  0
 33 85  1  0
 35 86  1  0
 35 87  1  0
 35 88  1  0
 36 89  1  0
 37 90  1  0
 37 91  1  0
 41 92  1  0
 42 93  1  0
 45 94  1  0
 51 96  1  0
 50 95  1  0
M  END


  Mrv1652309052207532D          

 52 57  0  0  0  0            999 V2000
    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
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    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
    6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3895   10.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7251   11.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5455   11.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    8.6625    0.0000 C   0  0  0  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  0  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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  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  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  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
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 12 25  1  0  0  0  0
 19 25  2  0  0  0  0
  4 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 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
 40 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 39 52  1  0  0  0  0
 46 52  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0208767

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C)C(CC\C(C)=C\COC1=C2C=COC2=CC2=C1C=CC(=O)O2)OC(C)(C)C(O)CC\C(C)=C\COC1=C2C=COC2=CC2=C1C=CC(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C42H44O10/c1-25(2)32(11-7-26(3)15-19-48-40-28-9-13-38(44)50-35(28)23-33-30(40)17-21-46-33)52-42(5,6)37(43)12-8-27(4)16-20-49-41-29-10-14-39(45)51-36(29)24-34-31(41)18-22-47-34/h9-10,13-18,21-24,32,37,43H,1,7-8,11-12,19-20H2,2-6H3/b26-15+,27-16+

> <INCHI_KEY>
ZXUKAZPCOMPMHC-JQMRRPHZSA-N

> <FORMULA>
C42H44O10

> <MOLECULAR_WEIGHT>
708.804

> <EXACT_MASS>
708.293447617

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
77.73120780813944

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[(2E)-6-{[(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-dimethylocta-2,7-dien-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one

> <JCHEM_LOGP>
7.459931594999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.99981695696102

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5229141251819622

> <JCHEM_POLAR_SURFACE_AREA>
126.80000000000001

> <JCHEM_REFRACTIVITY>
198.82790000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-{[(2E)-6-{[(6E)-3-hydroxy-2,6-dimethyl-8-({7-oxofuro[3,2-g]chromen-4-yl}oxy)oct-6-en-2-yl]oxy}-3,7-dimethylocta-2,7-dien-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       8.002  13.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  14.630   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  16.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003  14.630   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003  16.170   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337  16.940   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337  18.480   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.670  16.170   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.004  16.940   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      17.338  16.170   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      18.672  16.940   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.672  18.480   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.527  19.510   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.153  20.917   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      19.685  20.756   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      20.005  19.250   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.339  18.480   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.339  16.940   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      22.673  16.170   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      22.673  14.630   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      24.006  13.860   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      21.339  13.860   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.005  14.630   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.005  16.170   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.669  12.320   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.566  12.884   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.106  10.216   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.668  11.550   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.799   2.016   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.705   0.770   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.799  -0.476   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   26                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   25                                                  
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   13   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   12   19                                                  
CONECT   26    4   27                                                       
CONECT   27   26   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   52                                                  
CONECT   40   39   41   44                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   40   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   52                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   39   46                                                  
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

View in JSmol

Synonyms

Value	Source
4-((6-Hydroxy-7-((4-methyl-1-(1-hydroxy-1-methyl)-6-(7-oxo-7H-furo(3,2-g)(1)benzopyran-4-yl)-4-hexenyl)oxy)-3,7-dimethyl-2-octenyl)oxy)-7H-furo(3,2-g)(1)benzopyran-7-one	MeSH
GF-I-4	MeSH
GF I-4	MeSH

Chemical Formula

C₄₂H₄₄O₁₀

Average Mass

708.8040 Da

Monoisotopic Mass

708.29345 Da

IUPAC Name

4-{[(2E)-6-{[(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-dimethylocta-2,7-dien-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC(=C)C(CC\C(C)=C\COC1=C2C=COC2=CC2=C1C=CC(=O)O2)OC(C)(C)C(O)CC\C(C)=C\COC1=C2C=COC2=CC2=C1C=CC(=O)O2

InChI Identifier

InChI=1S/C42H44O10/c1-25(2)32(11-7-26(3)15-19-48-40-28-9-13-38(44)50-35(28)23-33-30(40)17-21-46-33)52-42(5,6)37(43)12-8-27(4)16-20-49-41-29-10-14-39(45)51-36(29)24-34-31(41)18-22-47-34/h9-10,13-18,21-24,32,37,43H,1,7-8,11-12,19-20H2,2-6H3/b26-15+,27-16+

InChI Key

ZXUKAZPCOMPMHC-JQMRRPHZSA-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
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	7.46	ChemAxon
pKa (Strongest Acidic)	14	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	126.8 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	198.83 m³·mol⁻¹	ChemAxon
Polarizability	77.73 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

Not Available

Chemspider ID

26338939

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54584618

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-{[(2e)-6-{[(6e)-3-hydroxy-2,6-dimethyl-8-({7-oxofuro[3,2-g]chromen-4-yl}oxy)oct-6-en-2-yl]oxy}-3,7-dimethylocta-2,7-dien-1-yl]oxy}furo[3,2-g]chromen-7-one (NP0208767)

MOL for NP0208767 (4-{[(2e)-6-{[(6e)-3-hydroxy-2,6-dimethyl-8-({7-oxofuro[3,2-g]chromen-4-yl}oxy)oct-6-en-2-yl]oxy}-3,7-dimethylocta-2,7-dien-1-yl]oxy}furo[3,2-g]chromen-7-one)

3D MOL for NP0208767 (4-{[(2e)-6-{[(6e)-3-hydroxy-2,6-dimethyl-8-({7-oxofuro[3,2-g]chromen-4-yl}oxy)oct-6-en-2-yl]oxy}-3,7-dimethylocta-2,7-dien-1-yl]oxy}furo[3,2-g]chromen-7-one)

3D SDF for NP0208767 (4-{[(2e)-6-{[(6e)-3-hydroxy-2,6-dimethyl-8-({7-oxofuro[3,2-g]chromen-4-yl}oxy)oct-6-en-2-yl]oxy}-3,7-dimethylocta-2,7-dien-1-yl]oxy}furo[3,2-g]chromen-7-one)

3D-SDF for NP0208767 (4-{[(2e)-6-{[(6e)-3-hydroxy-2,6-dimethyl-8-({7-oxofuro[3,2-g]chromen-4-yl}oxy)oct-6-en-2-yl]oxy}-3,7-dimethylocta-2,7-dien-1-yl]oxy}furo[3,2-g]chromen-7-one)

PDB for NP0208767 (4-{[(2e)-6-{[(6e)-3-hydroxy-2,6-dimethyl-8-({7-oxofuro[3,2-g]chromen-4-yl}oxy)oct-6-en-2-yl]oxy}-3,7-dimethylocta-2,7-dien-1-yl]oxy}furo[3,2-g]chromen-7-one)

3D PDB for NP0208767 (4-{[(2e)-6-{[(6e)-3-hydroxy-2,6-dimethyl-8-({7-oxofuro[3,2-g]chromen-4-yl}oxy)oct-6-en-2-yl]oxy}-3,7-dimethylocta-2,7-dien-1-yl]oxy}furo[3,2-g]chromen-7-one)

SMILES for NP0208767 (4-{[(2e)-6-{[(6e)-3-hydroxy-2,6-dimethyl-8-({7-oxofuro[3,2-g]chromen-4-yl}oxy)oct-6-en-2-yl]oxy}-3,7-dimethylocta-2,7-dien-1-yl]oxy}furo[3,2-g]chromen-7-one)

INCHI for NP0208767 (4-{[(2e)-6-{[(6e)-3-hydroxy-2,6-dimethyl-8-({7-oxofuro[3,2-g]chromen-4-yl}oxy)oct-6-en-2-yl]oxy}-3,7-dimethylocta-2,7-dien-1-yl]oxy}furo[3,2-g]chromen-7-one)

Structure for NP0208767 (4-{[(2e)-6-{[(6e)-3-hydroxy-2,6-dimethyl-8-({7-oxofuro[3,2-g]chromen-4-yl}oxy)oct-6-en-2-yl]oxy}-3,7-dimethylocta-2,7-dien-1-yl]oxy}furo[3,2-g]chromen-7-one)

3D Structure for NP0208767 (4-{[(2e)-6-{[(6e)-3-hydroxy-2,6-dimethyl-8-({7-oxofuro[3,2-g]chromen-4-yl}oxy)oct-6-en-2-yl]oxy}-3,7-dimethylocta-2,7-dien-1-yl]oxy}furo[3,2-g]chromen-7-one)