NP-MRD: Showing NP-Card for 4-[(2s,5r)-4'-[(3,3-dimethyloxiran-2-yl)methoxy]-4,4-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromen]-5-ylmethoxy]furo[3,2-g]chromen-7-one (NP0212959)

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Record Information

Version

2.0

Created at

2022-09-05 11:46:55 UTC

Updated at

2022-09-05 11:46:55 UTC

NP-MRD ID

NP0212959

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-[(2s,5r)-4'-[(3,3-dimethyloxiran-2-yl)methoxy]-4,4-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromen]-5-ylmethoxy]furo[3,2-g]chromen-7-one

Description

Dahuribirin D 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-[(2s,5r)-4'-[(3,3-dimethyloxiran-2-yl)methoxy]-4,4-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromen]-5-ylmethoxy]furo[3,2-g]chromen-7-one is found in Angelica dahurica. Based on a literature review very few articles have been published on Dahuribirin D.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052213462D          

 42 49  0  0  1  0            999 V2000
    3.0345   15.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958   14.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024   14.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495   15.2576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1633   14.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4988   13.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0139   13.0160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3495   12.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8646   11.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001   10.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0206   10.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5055   11.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3260   11.5086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4975   12.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7831   12.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1700   12.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7152   10.1738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8947   10.2600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5592   11.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0441   11.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497    9.4754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4822    8.9904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4822    8.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7677    7.7529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7677    6.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4822    6.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2668    6.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2668    5.4355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7677    5.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0533    5.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3388    5.2779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3757    5.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0533    6.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4023    8.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611    9.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0697   10.2600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  2  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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  8 16  2  0  0  0  0
 12 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
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  9 20  1  0  0  0  0
 18 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
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 25 38  1  0  0  0  0
 32 38  2  0  0  0  0
 22 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 18 42  1  0  0  0  0
M  END

     RDKit          3D

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  2  3  1  0
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 41 70  1  0
M  END


  Mrv1652309052213462D          

 42 49  0  0  1  0            999 V2000
    3.0345   15.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958   14.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024   14.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495   15.2576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1633   14.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4988   13.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0139   13.0160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3495   12.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8646   11.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001   10.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0901    5.2779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3757    6.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3388    6.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0533    6.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8148    9.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4023    8.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611    9.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0697   10.2600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  2  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 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  2  0  0  0  0
 15 16  1  0  0  0  0
  8 16  2  0  0  0  0
 12 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
  9 20  1  0  0  0  0
 18 21  1  1  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
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 25 38  1  0  0  0  0
 32 38  2  0  0  0  0
 22 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0212959

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)OC1COC1=C2C=COC2=CC2=C1C=C[C@]1(O[C@H](COC3=C4C=COC4=CC4=C3C=CC(=O)O4)C(C)(C)O1)O2

> <INCHI_IDENTIFIER>
InChI=1S/C32H28O10/c1-30(2)25(40-30)15-36-29-18-7-10-32(39-24(18)14-22-20(29)9-12-35-22)41-26(31(3,4)42-32)16-37-28-17-5-6-27(33)38-23(17)13-21-19(28)8-11-34-21/h5-14,25-26H,15-16H2,1-4H3/t25?,26-,32-/m1/s1

> <INCHI_KEY>
ZQFRUXRHVIYIEM-JGQYAREWSA-N

> <FORMULA>
C32H28O10

> <MOLECULAR_WEIGHT>
572.566

> <EXACT_MASS>
572.168247102

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
58.97916260761608

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[(2S,5R)-4'-[(3,3-dimethyloxiran-2-yl)methoxy]-4,4-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-5-yl]methoxy}-7H-furo[3,2-g]chromen-7-one

> <JCHEM_LOGP>
5.455541199333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.505285701944296

> <JCHEM_POLAR_SURFACE_AREA>
111.26

> <JCHEM_REFRACTIVITY>
149.0246

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2S,5R)-4'-[(3,3-dimethyloxiran-2-yl)methoxy]-4,4-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-5-ylmethoxy]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       5.664  29.131   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.526  27.854   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.418  26.785   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       7.932  28.481   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.771  26.949   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.398  25.542   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.493  24.297   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.119  22.890   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.214  21.644   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.840  20.237   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.372  20.076   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.277  21.322   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.809  21.483   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      12.129  22.989   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.795  23.759   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.651  22.729   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.935  18.991   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.403  19.152   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.777  20.559   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.682  21.805   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.879  17.687   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.633  16.782   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.633  15.242   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.300  14.472   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.300  12.932   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.633  12.162   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.098  12.638   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.003  11.392   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.098  10.146   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.633  10.622   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.300   9.852   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.966  10.622   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.632   9.852   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.701  10.622   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.035   9.852   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.701  12.162   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.632  12.932   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.966  12.162   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.388  17.687   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.618  16.354   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.981  18.314   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.863  19.152   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    2    6                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   16                                                  
CONECT    9    8   10   20                                                  
CONECT   10    9   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15    8   12                                                  
CONECT   17   10   18                                                       
CONECT   18   17   19   21   42                                             
CONECT   19   18   20                                                       
CONECT   20   19    9                                                       
CONECT   21   18   22                                                       
CONECT   22   21   23   39                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   38                                                  
CONECT   26   25   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   26   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   25   32                                                  
CONECT   39   22   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39   18                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₂₈O₁₀

Average Mass

572.5660 Da

Monoisotopic Mass

572.16825 Da

IUPAC Name

4-{[(2S,5R)-4'-[(3,3-dimethyloxiran-2-yl)methoxy]-4,4-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-5-yl]methoxy}-7H-furo[3,2-g]chromen-7-one

Traditional Name

4-[(2S,5R)-4'-[(3,3-dimethyloxiran-2-yl)methoxy]-4,4-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-5-ylmethoxy]furo[3,2-g]chromen-7-one

CAS Registry Number

Not Available

SMILES

CC1(C)OC1COC1=C2C=COC2=CC2=C1C=C[C@]1(O[C@H](COC3=C4C=COC4=CC4=C3C=CC(=O)O4)C(C)(C)O1)O2

InChI Identifier

InChI=1S/C32H28O10/c1-30(2)25(40-30)15-36-29-18-7-10-32(39-24(18)14-22-20(29)9-12-35-22)41-26(31(3,4)42-32)16-37-28-17-5-6-27(33)38-23(17)13-21-19(28)8-11-34-21/h5-14,25-26H,15-16H2,1-4H3/t25?,26-,32-/m1/s1

InChI Key

ZQFRUXRHVIYIEM-JGQYAREWSA-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
Angelica dahurica	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
Phenol ether
Alkyl aryl ether
Carboxylic acid orthoester
Pyranone
Ortho ester
Benzenoid
Pyran
Meta-dioxolane
Heteroaromatic compound
Furan
Orthocarboxylic acid derivative
Lactone
Ether
Oxirane
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
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	5.46	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	111.26 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	149.02 m³·mol⁻¹	ChemAxon
Polarizability	58.98 Å³	ChemAxon
Number of Rings	8	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

C00032885

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

101117858

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-[(2s,5r)-4'-[(3,3-dimethyloxiran-2-yl)methoxy]-4,4-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromen]-5-ylmethoxy]furo[3,2-g]chromen-7-one (NP0212959)

MOL for NP0212959 (4-[(2s,5r)-4'-[(3,3-dimethyloxiran-2-yl)methoxy]-4,4-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromen]-5-ylmethoxy]furo[3,2-g]chromen-7-one)

3D MOL for NP0212959 (4-[(2s,5r)-4'-[(3,3-dimethyloxiran-2-yl)methoxy]-4,4-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromen]-5-ylmethoxy]furo[3,2-g]chromen-7-one)

3D SDF for NP0212959 (4-[(2s,5r)-4'-[(3,3-dimethyloxiran-2-yl)methoxy]-4,4-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromen]-5-ylmethoxy]furo[3,2-g]chromen-7-one)

3D-SDF for NP0212959 (4-[(2s,5r)-4'-[(3,3-dimethyloxiran-2-yl)methoxy]-4,4-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromen]-5-ylmethoxy]furo[3,2-g]chromen-7-one)

PDB for NP0212959 (4-[(2s,5r)-4'-[(3,3-dimethyloxiran-2-yl)methoxy]-4,4-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromen]-5-ylmethoxy]furo[3,2-g]chromen-7-one)

3D PDB for NP0212959 (4-[(2s,5r)-4'-[(3,3-dimethyloxiran-2-yl)methoxy]-4,4-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromen]-5-ylmethoxy]furo[3,2-g]chromen-7-one)

SMILES for NP0212959 (4-[(2s,5r)-4'-[(3,3-dimethyloxiran-2-yl)methoxy]-4,4-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromen]-5-ylmethoxy]furo[3,2-g]chromen-7-one)

INCHI for NP0212959 (4-[(2s,5r)-4'-[(3,3-dimethyloxiran-2-yl)methoxy]-4,4-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromen]-5-ylmethoxy]furo[3,2-g]chromen-7-one)

Structure for NP0212959 (4-[(2s,5r)-4'-[(3,3-dimethyloxiran-2-yl)methoxy]-4,4-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromen]-5-ylmethoxy]furo[3,2-g]chromen-7-one)

3D Structure for NP0212959 (4-[(2s,5r)-4'-[(3,3-dimethyloxiran-2-yl)methoxy]-4,4-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromen]-5-ylmethoxy]furo[3,2-g]chromen-7-one)