NP-MRD: Showing NP-Card for n-(4-hydroxy-7-{[3-hydroxy-4-(c-hydroxycarbonimidoyloxy)-5-methoxy-6,6-dimethyloxan-2-yl]oxy}-8-methyl-2-oxochromen-3-yl)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carboximidic acid (NP0198136)

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Record Information

Version

2.0

Created at

2022-09-04 16:31:33 UTC

Updated at

2022-09-04 16:31:33 UTC

NP-MRD ID

NP0198136

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-(4-hydroxy-7-{[3-hydroxy-4-(c-hydroxycarbonimidoyloxy)-5-methoxy-6,6-dimethyloxan-2-yl]oxy}-8-methyl-2-oxochromen-3-yl)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carboximidic acid

Description

N-(4-hydroxy-7-{[3-hydroxy-4-(C-hydroxycarbonimidoyloxy)-5-methoxy-6,6-dimethyloxan-2-yl]oxy}-8-methyl-2-oxo-2H-chromen-3-yl)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carboximidic acid belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety. N-(4-hydroxy-7-{[3-hydroxy-4-(C-hydroxycarbonimidoyloxy)-5-methoxy-6,6-dimethyloxan-2-yl]oxy}-8-methyl-2-oxo-2H-chromen-3-yl)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carboximidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251507432D          

 45 49  0  0  0  0            999 V2000
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  3 43  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1533004251507432D          

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    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   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
    5.7158    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
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9293    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4143    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9293   -0.2549    0.0000 C   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
    9.2393    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0643    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2393   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2393    1.2375    0.0000 O   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
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5390   -3.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517   -4.4121    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  2  0  0  0  0
 22 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 18 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 16 38  1  0  0  0  0
 38 39  2  0  0  0  0
 13 39  1  0  0  0  0
 39 40  1  0  0  0  0
 17 41  1  0  0  0  0
 11 42  1  0  0  0  0
 42 43  1  0  0  0  0
  3 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0198136

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C(OC(N)=O)C(O)C(OC2=CC=C3C(O)=C(NC(=O)C4=CC=C5OC(CC5=C4)C(C)(C)O)C(=O)OC3=C2C)OC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C31H36N2O12/c1-13-17(42-28-22(35)24(44-29(32)38)25(40-6)31(4,5)45-28)10-8-16-21(34)20(27(37)43-23(13)16)33-26(36)14-7-9-18-15(11-14)12-19(41-18)30(2,3)39/h7-11,19,22,24-25,28,34-35,39H,12H2,1-6H3,(H2,32,38)(H,33,36)

> <INCHI_KEY>
QABCYUIASODPGV-UHFFFAOYSA-N

> <FORMULA>
C31H36N2O12

> <MOLECULAR_WEIGHT>
628.631

> <EXACT_MASS>
628.226824607

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
65.4074663180464

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-6-({4-hydroxy-3-[2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-amido]-8-methyl-2-oxo-2H-chromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl carbamate

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
1.7878434800000007

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.301375759807772

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.465935206963414

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1063762235523704

> <JCHEM_POLAR_SURFACE_AREA>
205.32999999999996

> <JCHEM_REFRACTIVITY>
156.81280000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-6-({4-hydroxy-3-[2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-amido]-8-methyl-2-oxochromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      -4.001 -10.010   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.334  -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       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       8.002  -0.000   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      14.801   2.016   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      15.707   0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.801  -0.476   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.247   0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.787   0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.247  -0.770   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      17.247   2.310   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.873  -6.984   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.150  -8.236   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   43                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    4   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   42                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   39                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   38                                                  
CONECT   17   16   18   41                                                  
CONECT   18   17   19   35                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   25   30                                                  
CONECT   30   29   22                                                       
CONECT   31   27   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31                                                            
CONECT   35   18   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   16   39                                                  
CONECT   39   38   13   40                                                  
CONECT   40   39                                                            
CONECT   41   17                                                            
CONECT   42   11   43                                                       
CONECT   43   42    3   44   45                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

View in JSmol

Synonyms

Value	Source
N-(4-Hydroxy-7-{[3-hydroxy-4-(C-hydroxycarbonimidoyloxy)-5-methoxy-6,6-dimethyloxan-2-yl]oxy}-8-methyl-2-oxo-2H-chromen-3-yl)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carboximidate	Generator

Chemical Formula

C₃₁H₃₆N₂O₁₂

Average Mass

628.6310 Da

Monoisotopic Mass

628.22682 Da

IUPAC Name

5-hydroxy-6-({4-hydroxy-3-[2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-amido]-8-methyl-2-oxo-2H-chromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl carbamate

Traditional Name

5-hydroxy-6-({4-hydroxy-3-[2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-amido]-8-methyl-2-oxochromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl carbamate

CAS Registry Number

Not Available

SMILES

COC1C(OC(N)=O)C(O)C(OC2=CC=C3C(O)=C(NC(=O)C4=CC=C5OC(CC5=C4)C(C)(C)O)C(=O)OC3=C2C)OC1(C)C

InChI Identifier

InChI=1S/C31H36N2O12/c1-13-17(42-28-22(35)24(44-29(32)38)25(40-6)31(4,5)45-28)10-8-16-21(34)20(27(37)43-23(13)16)33-26(36)14-7-9-18-15(11-14)12-19(41-18)30(2,3)39/h7-11,19,22,24-25,28,34-35,39H,12H2,1-6H3,(H2,32,38)(H,33,36)

InChI Key

QABCYUIASODPGV-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Coumarin glycosides

Direct Parent

Coumarin glycosides

Alternative Parents

Substituents

Coumarin-7-o-glycoside
Coumarin o-glycoside
Phenolic glycoside
4-hydroxycoumarin
Hydroxycoumarin
O-glycosyl compound
Glycosyl compound
Benzopyran
1-benzopyran
Coumaran
Alkyl aryl ether
Pyranone
Pyran
Monosaccharide
Oxane
Benzenoid
Heteroaromatic compound
Tertiary alcohol
Vinylogous acid
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Lactone
Acetal
Carboximidic acid derivative
Carboxylic acid derivative
Oxacycle
Dialkyl ether
Ether
Organoheterocyclic compound
Hydrocarbon derivative
Alcohol
Organic oxide
Organic oxygen compound
Organopnictogen compound
Organic nitrogen compound
Organooxygen compound
Imine
Organonitrogen 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	2.33	ALOGPS
logP	1.79	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	5.47	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	205.33 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	156.81 m³·mol⁻¹	ChemAxon
Polarizability	65.41 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

76213532

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-(4-hydroxy-7-{[3-hydroxy-4-(c-hydroxycarbonimidoyloxy)-5-methoxy-6,6-dimethyloxan-2-yl]oxy}-8-methyl-2-oxochromen-3-yl)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carboximidic acid (NP0198136)

MOL for NP0198136 (n-(4-hydroxy-7-{[3-hydroxy-4-(c-hydroxycarbonimidoyloxy)-5-methoxy-6,6-dimethyloxan-2-yl]oxy}-8-methyl-2-oxochromen-3-yl)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carboximidic acid)

3D MOL for NP0198136 (n-(4-hydroxy-7-{[3-hydroxy-4-(c-hydroxycarbonimidoyloxy)-5-methoxy-6,6-dimethyloxan-2-yl]oxy}-8-methyl-2-oxochromen-3-yl)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carboximidic acid)

3D SDF for NP0198136 (n-(4-hydroxy-7-{[3-hydroxy-4-(c-hydroxycarbonimidoyloxy)-5-methoxy-6,6-dimethyloxan-2-yl]oxy}-8-methyl-2-oxochromen-3-yl)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carboximidic acid)

3D-SDF for NP0198136 (n-(4-hydroxy-7-{[3-hydroxy-4-(c-hydroxycarbonimidoyloxy)-5-methoxy-6,6-dimethyloxan-2-yl]oxy}-8-methyl-2-oxochromen-3-yl)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carboximidic acid)

PDB for NP0198136 (n-(4-hydroxy-7-{[3-hydroxy-4-(c-hydroxycarbonimidoyloxy)-5-methoxy-6,6-dimethyloxan-2-yl]oxy}-8-methyl-2-oxochromen-3-yl)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carboximidic acid)

3D PDB for NP0198136 (n-(4-hydroxy-7-{[3-hydroxy-4-(c-hydroxycarbonimidoyloxy)-5-methoxy-6,6-dimethyloxan-2-yl]oxy}-8-methyl-2-oxochromen-3-yl)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carboximidic acid)

SMILES for NP0198136 (n-(4-hydroxy-7-{[3-hydroxy-4-(c-hydroxycarbonimidoyloxy)-5-methoxy-6,6-dimethyloxan-2-yl]oxy}-8-methyl-2-oxochromen-3-yl)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carboximidic acid)

INCHI for NP0198136 (n-(4-hydroxy-7-{[3-hydroxy-4-(c-hydroxycarbonimidoyloxy)-5-methoxy-6,6-dimethyloxan-2-yl]oxy}-8-methyl-2-oxochromen-3-yl)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carboximidic acid)

Structure for NP0198136 (n-(4-hydroxy-7-{[3-hydroxy-4-(c-hydroxycarbonimidoyloxy)-5-methoxy-6,6-dimethyloxan-2-yl]oxy}-8-methyl-2-oxochromen-3-yl)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carboximidic acid)

3D Structure for NP0198136 (n-(4-hydroxy-7-{[3-hydroxy-4-(c-hydroxycarbonimidoyloxy)-5-methoxy-6,6-dimethyloxan-2-yl]oxy}-8-methyl-2-oxochromen-3-yl)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carboximidic acid)