NP-MRD: Showing NP-Card for {6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 4-(formyloxy)-3-hydroxy-3-methylbutanoate (NP0199221)

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Record Information

Version

1.0

Created at

2022-09-04 17:49:24 UTC

Updated at

2022-09-04 17:49:25 UTC

NP-MRD ID

NP0199221

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 4-(formyloxy)-3-hydroxy-3-methylbutanoate

Description

Sudachiin B belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof. Sudachiin B is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Sudachiin B has been detected, but not quantified in, citrus. {6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 4-(formyloxy)-3-hydroxy-3-methylbutanoate is found in Citrus medica. This could make sudachiin b a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061310502D          

 47 50  0  0  0  0            999 V2000
   -6.7322    8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  5  2  0  0  0  0
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 40 17  1  0  0  0  0
 41  3  1  0  0  0  0
 41 27  1  0  0  0  0
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 43 11  1  0  0  0  0
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 45 16  1  0  0  0  0
 45 26  1  0  0  0  0
 46 15  1  0  0  0  0
 46 29  1  0  0  0  0
 47 18  1  0  0  0  0
 47 29  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv0541 05061310502D          

 47 50  0  0  0  0            999 V2000
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   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    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
   -6.4302    6.1875    0.0000 C   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
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    1.4289    0.8250    0.0000 C   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
    1.4289    0.0000    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
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5572    6.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
 13  5  1  0  0  0  0
 13  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  6  1  0  0  0  0
 16  8  2  0  0  0  0
 16 13  1  0  0  0  0
 17  7  1  0  0  0  0
 17 15  2  0  0  0  0
 18 10  1  0  0  0  0
 19  9  1  0  0  0  0
 20 14  1  0  0  0  0
 21 18  1  0  0  0  0
 22 20  2  0  0  0  0
 23 21  1  0  0  0  0
 24 23  1  0  0  0  0
 26 20  1  0  0  0  0
 27 22  1  0  0  0  0
 27 25  2  0  0  0  0
 28 25  1  0  0  0  0
 28 26  2  0  0  0  0
 29 24  1  0  0  0  0
 30  1  1  0  0  0  0
 30  9  1  0  0  0  0
 30 11  1  0  0  0  0
 31 12  2  0  0  0  0
 32 14  2  0  0  0  0
 33 19  2  0  0  0  0
 34 21  1  0  0  0  0
 35 22  1  0  0  0  0
 36 23  1  0  0  0  0
 37 24  1  0  0  0  0
 38 25  1  0  0  0  0
 39 30  1  0  0  0  0
 40  2  1  0  0  0  0
 40 17  1  0  0  0  0
 41  3  1  0  0  0  0
 41 27  1  0  0  0  0
 42  4  1  0  0  0  0
 42 28  1  0  0  0  0
 43 11  1  0  0  0  0
 43 12  1  0  0  0  0
 44 10  1  0  0  0  0
 44 19  1  0  0  0  0
 45 16  1  0  0  0  0
 45 26  1  0  0  0  0
 46 15  1  0  0  0  0
 46 29  1  0  0  0  0
 47 18  1  0  0  0  0
 47 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0199221

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC2OC(COC(=O)CC(C)(O)COC=O)C(O)C(O)C2O)C=CC(=C1)C1=CC(=O)C2=C(O)C(OC)=C(O)C(OC)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C30H34O17/c1-30(39,11-43-12-31)9-19(33)44-10-18-21(34)23(36)24(37)29(47-18)46-15-6-5-13(7-17(15)40-2)16-8-14(32)20-22(35)27(41-3)25(38)28(42-4)26(20)45-16/h5-8,12,18,21,23-24,29,34-39H,9-11H2,1-4H3

> <INCHI_KEY>
PXSCZWOHLUQPMV-UHFFFAOYSA-N

> <FORMULA>
C30H34O17

> <MOLECULAR_WEIGHT>
666.5808

> <EXACT_MASS>
666.179599662

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
64.31387032747676

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 4-(formyloxy)-3-hydroxy-3-methylbutanoate

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
-0.1308342273333314

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.357752991750408

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.629051963920841

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2388592062561354

> <JCHEM_POLAR_SURFACE_AREA>
246.4299999999999

> <JCHEM_REFRACTIVITY>
155.2627

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 4-(formyloxy)-3-hydroxy-3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -12.567  15.194   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -12.003  13.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.669   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -14.671  14.630   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -16.004  16.940   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.003  11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -13.337  13.860   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -16.004  18.480   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0     -13.337  10.780   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -8.002  10.780   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -5.335   9.240   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0     -14.107  12.526   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -14.671  16.170   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -10.669  10.780   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -9.336   6.930   0.000  0.00  0.00           O+0
CONECT    1   30                                                            
CONECT    2   40                                                            
CONECT    3   41                                                            
CONECT    4   42                                                            
CONECT    5    6   13                                                       
CONECT    6    5   15                                                       
CONECT    7   13   17                                                       
CONECT    8   14   16                                                       
CONECT    9   19   30                                                       
CONECT   10   18   44                                                       
CONECT   11   30   43                                                       
CONECT   12   31   43                                                       
CONECT   13    5    7   16                                                  
CONECT   14    8   20   32                                                  
CONECT   15    6   17   46                                                  
CONECT   16    8   13   45                                                  
CONECT   17    7   15   40                                                  
CONECT   18   10   21   47                                                  
CONECT   19    9   33   44                                                  
CONECT   20   14   22   26                                                  
CONECT   21   18   23   34                                                  
CONECT   22   20   27   35                                                  
CONECT   23   21   24   36                                                  
CONECT   24   23   29   37                                                  
CONECT   25   27   28   38                                                  
CONECT   26   20   28   45                                                  
CONECT   27   22   25   41                                                  
CONECT   28   25   26   42                                                  
CONECT   29   24   46   47                                                  
CONECT   30    1    9   11   39                                             
CONECT   31   12                                                            
CONECT   32   14                                                            
CONECT   33   19                                                            
CONECT   34   21                                                            
CONECT   35   22                                                            
CONECT   36   23                                                            
CONECT   37   24                                                            
CONECT   38   25                                                            
CONECT   39   30                                                            
CONECT   40    2   17                                                       
CONECT   41    3   27                                                       
CONECT   42    4   28                                                       
CONECT   43   11   12                                                       
CONECT   44   10   19                                                       
CONECT   45   16   26                                                       
CONECT   46   15   29                                                       
CONECT   47   18   29                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

View in JSmol

Synonyms

Value	Source
5,7,4'-Trihydroxy-6,8,3'-trimethoxyflavone 4'-[6''-(3-hydroxy-3-methylglutaryl)glucoside]	HMDB
{6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 4-(formyloxy)-3-hydroxy-3-methylbutanoic acid	Generator

Chemical Formula

C₃₀H₃₄O₁₇

Average Mass

666.5808 Da

Monoisotopic Mass

666.17960 Da

IUPAC Name

{6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 4-(formyloxy)-3-hydroxy-3-methylbutanoate

Traditional Name

{6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 4-(formyloxy)-3-hydroxy-3-methylbutanoate

CAS Registry Number

Not Available

SMILES

COC1=C(OC2OC(COC(=O)CC(C)(O)COC=O)C(O)C(O)C2O)C=CC(=C1)C1=CC(=O)C2=C(O)C(OC)=C(O)C(OC)=C2O1

InChI Identifier

InChI=1S/C30H34O17/c1-30(39,11-43-12-31)9-19(33)44-10-18-21(34)23(36)24(37)29(47-18)46-15-6-5-13(7-17(15)40-2)16-8-14(32)20-22(35)27(41-3)25(38)28(42-4)26(20)45-16/h5-8,12,18,21,23-24,29,34-39H,9-11H2,1-4H3

InChI Key

PXSCZWOHLUQPMV-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 medica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Aporphines

Sub Class

Not Available

Direct Parent

Aporphines

Alternative Parents

Substituents

Aporphine
Benzoquinoline
Phenanthrene
2-naphthol
Naphthalene
Quinoline
Tetrahydroisoquinoline
Anisole
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Benzenoid
Tertiary amine
Tertiary aliphatic amine
Azacycle
Ether
Organoheterocyclic compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Amine
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	1.32	ALOGPS
logP	-0.13	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	6.63	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	246.43 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	155.26 m³·mol⁻¹	ChemAxon
Polarizability	64.31 Å³	ChemAxon
Number of Rings	4	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

HMDB0039087

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB018589

KNApSAcK ID

C00004447

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

131752542

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 4-(formyloxy)-3-hydroxy-3-methylbutanoate (NP0199221)

MOL for NP0199221 ({6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 4-(formyloxy)-3-hydroxy-3-methylbutanoate)

3D MOL for NP0199221 ({6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 4-(formyloxy)-3-hydroxy-3-methylbutanoate)

3D SDF for NP0199221 ({6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 4-(formyloxy)-3-hydroxy-3-methylbutanoate)

3D-SDF for NP0199221 ({6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 4-(formyloxy)-3-hydroxy-3-methylbutanoate)

PDB for NP0199221 ({6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 4-(formyloxy)-3-hydroxy-3-methylbutanoate)

3D PDB for NP0199221 ({6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 4-(formyloxy)-3-hydroxy-3-methylbutanoate)

SMILES for NP0199221 ({6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 4-(formyloxy)-3-hydroxy-3-methylbutanoate)

INCHI for NP0199221 ({6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 4-(formyloxy)-3-hydroxy-3-methylbutanoate)

Structure for NP0199221 ({6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 4-(formyloxy)-3-hydroxy-3-methylbutanoate)

3D Structure for NP0199221 ({6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 4-(formyloxy)-3-hydroxy-3-methylbutanoate)