NP-MRD: Showing NP-Card for 5-({9-hydroxy-8,8-dimethyl-2-oxo-9h,10h-pyrano[2,3-h]chromen-10-yl}oxy)-8,8-dimethyl-3,10-bis(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-2-one (NP0274743)

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Record Information

Version

2.0

Created at

2022-09-08 22:14:33 UTC

Updated at

2022-09-08 22:14:33 UTC

NP-MRD ID

NP0274743

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-({9-hydroxy-8,8-dimethyl-2-oxo-9h,10h-pyrano[2,3-h]chromen-10-yl}oxy)-8,8-dimethyl-3,10-bis(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-2-one

Description

5-({9-Hydroxy-8,8-dimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-10-yl}oxy)-8,8-dimethyl-3,10-bis(2-methylbut-3-en-2-yl)-2H,8H-pyrano[3,2-g]chromen-2-one belongs to the class of organic compounds known as linear pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) linearly fused to a coumarin moiety. 5-({9-hydroxy-8,8-dimethyl-2-oxo-9h,10h-pyrano[2,3-h]chromen-10-yl}oxy)-8,8-dimethyl-3,10-bis(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-2-one is found in Citrus hassaku. 5-({9-Hydroxy-8,8-dimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-10-yl}oxy)-8,8-dimethyl-3,10-bis(2-methylbut-3-en-2-yl)-2H,8H-pyrano[3,2-g]chromen-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161503202D          

 46 51  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1533004161503202D          

 46 51  0  0  0  0            999 V2000
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    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5164    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4744    2.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6029    2.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3861    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8558   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6052   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   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  2  0  0  0  0
  2  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  2  0  0  0  0
 11 28  1  0  0  0  0
 18 28  1  0  0  0  0
  9 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  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 29 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
  8 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
  6 40  1  0  0  0  0
 40 41  2  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0274743

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(C=C)C1=CC2=C(OC3C(O)C(C)(C)OC4=CC=C5C=CC(=O)OC5=C34)C3=C(OC(C)(C)C=C3)C(=C2OC1=O)C(C)(C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C38H40O8/c1-11-35(3,4)23-19-22-29(21-17-18-37(7,8)46-31(21)27(36(5,6)12-2)30(22)44-34(23)41)43-32-26-24(45-38(9,10)33(32)40)15-13-20-14-16-25(39)42-28(20)26/h11-19,32-33,40H,1-2H2,3-10H3

> <INCHI_KEY>
WHUBSMIUXWASLV-UHFFFAOYSA-N

> <FORMULA>
C38H40O8

> <MOLECULAR_WEIGHT>
624.73

> <EXACT_MASS>
624.272318248

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
65.99670753043031

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-{[2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-8-oxo-2H,8H-pyrano[3,2-g]chromen-5-yl]oxy}-13-hydroxy-12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1,5,7,9-tetraen-4-one

> <ALOGPS_LOGP>
6.45

> <JCHEM_LOGP>
7.111689279

> <ALOGPS_LOGS>
-6.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.828232738981555

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7487309999694682

> <JCHEM_POLAR_SURFACE_AREA>
100.52000000000001

> <JCHEM_REFRACTIVITY>
177.63020000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.98e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-{[2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-8-oxopyrano[3,2-g]chromen-5-yl]oxy}-13-hydroxy-12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1,5,7,9-tetraen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       5.898   0.976   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.438   3.644   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.431   2.604   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.485   4.887   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.725   3.759   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.670   8.470   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.670   6.930   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      16.004   6.160   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      13.337   6.160   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.521   0.267   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.531  -1.447   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      14.670  -0.770   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.543  -2.310   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.463  -2.310   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    6                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4                                                            
CONECT    6    2    7   40                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   38                                                  
CONECT    9    8   10   29                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   28                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19   28                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   21   28                                                  
CONECT   28   27   11   18                                                  
CONECT   29    9   30   36                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32   36                                                       
CONECT   36   35   29   37                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37    8   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39    6   41                                                  
CONECT   41   40                                                            
CONECT   42   37   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42   46                                                       
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₀O₈

Average Mass

624.7300 Da

Monoisotopic Mass

624.27232 Da

IUPAC Name

14-{[2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-8-oxo-2H,8H-pyrano[3,2-g]chromen-5-yl]oxy}-13-hydroxy-12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1,5,7,9-tetraen-4-one

Traditional Name

14-{[2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-8-oxopyrano[3,2-g]chromen-5-yl]oxy}-13-hydroxy-12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1,5,7,9-tetraen-4-one

CAS Registry Number

Not Available

SMILES

CC(C)(C=C)C1=CC2=C(OC3C(O)C(C)(C)OC4=CC=C5C=CC(=O)OC5=C34)C3=C(OC(C)(C)C=C3)C(=C2OC1=O)C(C)(C)C=C

InChI Identifier

InChI=1S/C38H40O8/c1-11-35(3,4)23-19-22-29(21-17-18-37(7,8)46-31(21)27(36(5,6)12-2)30(22)44-34(23)41)43-32-26-24(45-38(9,10)33(32)40)15-13-20-14-16-25(39)42-28(20)26/h11-19,32-33,40H,1-2H2,3-10H3

InChI Key

WHUBSMIUXWASLV-UHFFFAOYSA-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 hassaku	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) linearly fused to a coumarin moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Pyranocoumarins

Direct Parent

Linear pyranocoumarins

Alternative Parents

Substituents

Linear pyranocoumarin
Angular pyranocoumarin
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromane
Benzopyran
1-benzopyran
Phenol ether
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Lactone
Secondary alcohol
Oxacycle
Ether
Organoheterocyclic compound
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen 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	6.45	ALOGPS
logP	7.11	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	12.83	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	100.52 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	177.63 m³·mol⁻¹	ChemAxon
Polarizability	66 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

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PubChem Compound

85137098

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References

General References

LOTUS database [Link]

Showing NP-Card for 5-({9-hydroxy-8,8-dimethyl-2-oxo-9h,10h-pyrano[2,3-h]chromen-10-yl}oxy)-8,8-dimethyl-3,10-bis(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-2-one (NP0274743)

MOL for NP0274743 (5-({9-hydroxy-8,8-dimethyl-2-oxo-9h,10h-pyrano[2,3-h]chromen-10-yl}oxy)-8,8-dimethyl-3,10-bis(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-2-one)

3D MOL for NP0274743 (5-({9-hydroxy-8,8-dimethyl-2-oxo-9h,10h-pyrano[2,3-h]chromen-10-yl}oxy)-8,8-dimethyl-3,10-bis(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-2-one)

3D SDF for NP0274743 (5-({9-hydroxy-8,8-dimethyl-2-oxo-9h,10h-pyrano[2,3-h]chromen-10-yl}oxy)-8,8-dimethyl-3,10-bis(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-2-one)

3D-SDF for NP0274743 (5-({9-hydroxy-8,8-dimethyl-2-oxo-9h,10h-pyrano[2,3-h]chromen-10-yl}oxy)-8,8-dimethyl-3,10-bis(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-2-one)

PDB for NP0274743 (5-({9-hydroxy-8,8-dimethyl-2-oxo-9h,10h-pyrano[2,3-h]chromen-10-yl}oxy)-8,8-dimethyl-3,10-bis(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-2-one)

3D PDB for NP0274743 (5-({9-hydroxy-8,8-dimethyl-2-oxo-9h,10h-pyrano[2,3-h]chromen-10-yl}oxy)-8,8-dimethyl-3,10-bis(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-2-one)

SMILES for NP0274743 (5-({9-hydroxy-8,8-dimethyl-2-oxo-9h,10h-pyrano[2,3-h]chromen-10-yl}oxy)-8,8-dimethyl-3,10-bis(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-2-one)

INCHI for NP0274743 (5-({9-hydroxy-8,8-dimethyl-2-oxo-9h,10h-pyrano[2,3-h]chromen-10-yl}oxy)-8,8-dimethyl-3,10-bis(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-2-one)

Structure for NP0274743 (5-({9-hydroxy-8,8-dimethyl-2-oxo-9h,10h-pyrano[2,3-h]chromen-10-yl}oxy)-8,8-dimethyl-3,10-bis(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-2-one)

3D Structure for NP0274743 (5-({9-hydroxy-8,8-dimethyl-2-oxo-9h,10h-pyrano[2,3-h]chromen-10-yl}oxy)-8,8-dimethyl-3,10-bis(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-2-one)