NP-MRD: Showing NP-Card for 9-{[2-({4-[(2r)-4,4-dimethyl-5-[({7-oxofuro[3,2-g]chromen-9-yl}oxy)methyl]spiro[1,3-dioxolane-2,7'-furo[3,2-g]chromen]-9'-yloxy]-3-hydroxy-2-methylbutan-2-yl}oxy)-3-methylbut-3-en-1-yl]oxy}furo[3,2-g]chromen-7-one (NP0217975)

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Record Information

Version

2.0

Created at

2022-09-05 18:29:15 UTC

Updated at

2022-09-05 18:29:16 UTC

NP-MRD ID

NP0217975

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9-{[2-({4-[(2r)-4,4-dimethyl-5-[({7-oxofuro[3,2-g]chromen-9-yl}oxy)methyl]spiro[1,3-dioxolane-2,7'-furo[3,2-g]chromen]-9'-yloxy]-3-hydroxy-2-methylbutan-2-yl}oxy)-3-methylbut-3-en-1-yl]oxy}furo[3,2-g]chromen-7-one

Description

Rivulotririn B 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. 9-{[2-({4-[(2r)-4,4-dimethyl-5-[({7-oxofuro[3,2-g]chromen-9-yl}oxy)methyl]spiro[1,3-dioxolane-2,7'-furo[3,2-g]chromen]-9'-yloxy]-3-hydroxy-2-methylbutan-2-yl}oxy)-3-methylbut-3-en-1-yl]oxy}furo[3,2-g]chromen-7-one is found in Pleurospermum rivulorum. Based on a literature review very few articles have been published on Rivulotririn B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052220292D          

 63 72  0  0  1  0            999 V2000
    7.0731   -2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4086   -2.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2291   -2.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9237   -3.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2593   -4.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0798   -4.3648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4153   -5.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2358   -5.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8489   -4.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5634   -5.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3918   -5.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5714   -5.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0864   -6.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2659   -6.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7810   -7.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9605   -7.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6250   -6.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8045   -6.2809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1099   -5.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9304   -5.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1032   -3.4387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7677   -2.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5214   -2.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2761   -1.0914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9674    3.6767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674    4.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6819    4.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4665    4.6592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2530    4.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3493    1.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7618    2.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1030    1.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0944    1.1696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
  7 20  1  0  0  0  0
 14 20  2  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 29 37  2  0  0  0  0
 33 37  1  0  0  0  0
 31 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
 30 41  1  0  0  0  0
 40 42  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
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 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
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 50 51  1  0  0  0  0
 47 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
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 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 46 59  1  0  0  0  0
 53 59  2  0  0  0  0
 43 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 60 63  1  0  0  0  0
 40 63  1  0  0  0  0
M  END

     RDKit          3D

105114  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309052220292D          

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 40 63  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0217975

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C)C(COC1=C2OC=CC2=CC2=C1OC(=O)C=C2)OC(C)(C)C(O)COC1=C2OC=CC2=CC2=C1O[C@@]1(OC(COC3=C4OC=CC4=CC4=C3OC(=O)C=C4)C(C)(C)O1)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C48H42O15/c1-25(2)32(22-55-43-37-29(12-16-52-37)19-26-7-9-35(50)58-40(26)43)60-46(3,4)33(49)23-56-45-39-31(14-18-54-39)21-28-11-15-48(62-42(28)45)61-34(47(5,6)63-48)24-57-44-38-30(13-17-53-38)20-27-8-10-36(51)59-41(27)44/h7-21,32-34,49H,1,22-24H2,2-6H3/t32?,33?,34?,48-/m0/s1

> <INCHI_KEY>
NTWDPJZQXCEWOS-XLJBUJBNSA-N

> <FORMULA>
C48H42O15

> <MOLECULAR_WEIGHT>
858.849

> <EXACT_MASS>
858.252370652

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
88.2939199687086

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-{[2-({4-[(2R)-4,4-dimethyl-5-[({7-oxo-7H-furo[3,2-g]chromen-9-yl}oxy)methyl]spiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-9'-yloxy]-3-hydroxy-2-methylbutan-2-yl}oxy)-3-methylbut-3-en-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one

> <JCHEM_LOGP>
7.584629102666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.224436585905963

> <JCHEM_PKA_STRONGEST_BASIC>
-2.431804784545185

> <JCHEM_POLAR_SURFACE_AREA>
176.86

> <JCHEM_REFRACTIVITY>
225.28470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
9-{[2-({4-[(2R)-4,4-dimethyl-5-[({7-oxofuro[3,2-g]chromen-9-yl}oxy)methyl]spiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-9'-yloxy]-3-hydroxy-2-methylbutan-2-yl}oxy)-3-methylbut-3-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      13.203  -3.927   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.829  -5.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.361  -5.495   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.924  -6.580   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.551  -7.987   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      15.082  -8.148   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      15.709  -9.554   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.240  -9.715   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      18.385  -8.685   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      19.718  -9.455   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.398 -10.961   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.867 -11.122   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.961 -12.368   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.430 -12.207   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.525 -13.453   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.993 -13.292   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.367 -11.885   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.835 -11.724   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      13.272 -10.639   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      14.803 -10.800   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      11.393  -6.419   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.766  -5.012   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.173  -4.386   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.359  -5.638   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.140  -3.605   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      11.045  -2.359   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.608  -3.444   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.982  -2.037   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.450  -1.876   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.824  -0.469   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.293  -0.308   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.387  -1.554   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.014  -2.961   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.387  -4.368   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.532  -5.399   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.865  -4.629   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.545  -3.122   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.666   1.098   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.571   2.344   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.103   2.183   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.729   0.776   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       5.627   3.648   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       6.873   4.553   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.873   6.093   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.539   6.863   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       5.539   8.403   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.873   9.173   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       8.338   8.697   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       9.243   9.943   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.338  11.189   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.873  10.713   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.539  11.483   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.206  10.713   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.872  11.483   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       1.538  10.713   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       1.538   9.173   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       0.205   8.403   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       2.872   8.403   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       4.206   9.173   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       8.119   3.648   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       8.889   4.982   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       9.526   3.022   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       7.643   2.183   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   21                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   20                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    8   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19    7   14                                                  
CONECT   21    4   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   37                                                  
CONECT   30   29   31   41                                                  
CONECT   31   30   32   38                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   37                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   29   33                                                  
CONECT   38   31   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42   63                                             
CONECT   41   40   30                                                       
CONECT   42   40   43                                                       
CONECT   43   42   44   60                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   59                                                  
CONECT   47   46   48   51                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   47   52                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   59                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   46   53                                                  
CONECT   60   43   61   62   63                                             
CONECT   61   60                                                            
CONECT   62   60                                                            
CONECT   63   60   40                                                       
MASTER        0    0    0    0    0    0    0    0   63    0  144    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₈H₄₂O₁₅

Average Mass

858.8490 Da

Monoisotopic Mass

858.25237 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=C)C(COC1=C2OC=CC2=CC2=C1OC(=O)C=C2)OC(C)(C)C(O)COC1=C2OC=CC2=CC2=C1O[C@@]1(OC(COC3=C4OC=CC4=CC4=C3OC(=O)C=C4)C(C)(C)O1)C=C2

InChI Identifier

InChI=1S/C48H42O15/c1-25(2)32(22-55-43-37-29(12-16-52-37)19-26-7-9-35(50)58-40(26)43)60-46(3,4)33(49)23-56-45-39-31(14-18-54-39)21-28-11-15-48(62-42(28)45)61-34(47(5,6)63-48)24-57-44-38-30(13-17-53-38)20-27-8-10-36(51)59-41(27)44/h7-21,32-34,49H,1,22-24H2,2-6H3/t32?,33?,34?,48-/m0/s1

InChI Key

NTWDPJZQXCEWOS-XLJBUJBNSA-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
Pleurospermum rivulorum	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
1-benzopyran
Benzopyran
Benzofuran
Pyranone
Ortho ester
Carboxylic acid orthoester
Alkyl aryl ether
Benzenoid
Pyran
Heteroaromatic compound
Furan
Meta-dioxolane
Secondary alcohol
Orthocarboxylic acid derivative
Lactone
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00031181

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

100928218

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 9-{[2-({4-[(2r)-4,4-dimethyl-5-[({7-oxofuro[3,2-g]chromen-9-yl}oxy)methyl]spiro[1,3-dioxolane-2,7'-furo[3,2-g]chromen]-9'-yloxy]-3-hydroxy-2-methylbutan-2-yl}oxy)-3-methylbut-3-en-1-yl]oxy}furo[3,2-g]chromen-7-one (NP0217975)

MOL for NP0217975 (9-{[2-({4-[(2r)-4,4-dimethyl-5-[({7-oxofuro[3,2-g]chromen-9-yl}oxy)methyl]spiro[1,3-dioxolane-2,7'-furo[3,2-g]chromen]-9'-yloxy]-3-hydroxy-2-methylbutan-2-yl}oxy)-3-methylbut-3-en-1-yl]oxy}furo[3,2-g]chromen-7-one)

3D MOL for NP0217975 (9-{[2-({4-[(2r)-4,4-dimethyl-5-[({7-oxofuro[3,2-g]chromen-9-yl}oxy)methyl]spiro[1,3-dioxolane-2,7'-furo[3,2-g]chromen]-9'-yloxy]-3-hydroxy-2-methylbutan-2-yl}oxy)-3-methylbut-3-en-1-yl]oxy}furo[3,2-g]chromen-7-one)

3D SDF for NP0217975 (9-{[2-({4-[(2r)-4,4-dimethyl-5-[({7-oxofuro[3,2-g]chromen-9-yl}oxy)methyl]spiro[1,3-dioxolane-2,7'-furo[3,2-g]chromen]-9'-yloxy]-3-hydroxy-2-methylbutan-2-yl}oxy)-3-methylbut-3-en-1-yl]oxy}furo[3,2-g]chromen-7-one)

3D-SDF for NP0217975 (9-{[2-({4-[(2r)-4,4-dimethyl-5-[({7-oxofuro[3,2-g]chromen-9-yl}oxy)methyl]spiro[1,3-dioxolane-2,7'-furo[3,2-g]chromen]-9'-yloxy]-3-hydroxy-2-methylbutan-2-yl}oxy)-3-methylbut-3-en-1-yl]oxy}furo[3,2-g]chromen-7-one)

PDB for NP0217975 (9-{[2-({4-[(2r)-4,4-dimethyl-5-[({7-oxofuro[3,2-g]chromen-9-yl}oxy)methyl]spiro[1,3-dioxolane-2,7'-furo[3,2-g]chromen]-9'-yloxy]-3-hydroxy-2-methylbutan-2-yl}oxy)-3-methylbut-3-en-1-yl]oxy}furo[3,2-g]chromen-7-one)

3D PDB for NP0217975 (9-{[2-({4-[(2r)-4,4-dimethyl-5-[({7-oxofuro[3,2-g]chromen-9-yl}oxy)methyl]spiro[1,3-dioxolane-2,7'-furo[3,2-g]chromen]-9'-yloxy]-3-hydroxy-2-methylbutan-2-yl}oxy)-3-methylbut-3-en-1-yl]oxy}furo[3,2-g]chromen-7-one)

SMILES for NP0217975 (9-{[2-({4-[(2r)-4,4-dimethyl-5-[({7-oxofuro[3,2-g]chromen-9-yl}oxy)methyl]spiro[1,3-dioxolane-2,7'-furo[3,2-g]chromen]-9'-yloxy]-3-hydroxy-2-methylbutan-2-yl}oxy)-3-methylbut-3-en-1-yl]oxy}furo[3,2-g]chromen-7-one)

INCHI for NP0217975 (9-{[2-({4-[(2r)-4,4-dimethyl-5-[({7-oxofuro[3,2-g]chromen-9-yl}oxy)methyl]spiro[1,3-dioxolane-2,7'-furo[3,2-g]chromen]-9'-yloxy]-3-hydroxy-2-methylbutan-2-yl}oxy)-3-methylbut-3-en-1-yl]oxy}furo[3,2-g]chromen-7-one)

Structure for NP0217975 (9-{[2-({4-[(2r)-4,4-dimethyl-5-[({7-oxofuro[3,2-g]chromen-9-yl}oxy)methyl]spiro[1,3-dioxolane-2,7'-furo[3,2-g]chromen]-9'-yloxy]-3-hydroxy-2-methylbutan-2-yl}oxy)-3-methylbut-3-en-1-yl]oxy}furo[3,2-g]chromen-7-one)

3D Structure for NP0217975 (9-{[2-({4-[(2r)-4,4-dimethyl-5-[({7-oxofuro[3,2-g]chromen-9-yl}oxy)methyl]spiro[1,3-dioxolane-2,7'-furo[3,2-g]chromen]-9'-yloxy]-3-hydroxy-2-methylbutan-2-yl}oxy)-3-methylbut-3-en-1-yl]oxy}furo[3,2-g]chromen-7-one)