NP-MRD: Showing NP-Card for (6-{[2-(2,5-dihydroxyphenyl)-5-hydroxy-6,8-dimethyl-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3-(4-hydroxyphenyl)prop-2-enoate (NP0309549)

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Record Information

Version

1.0

Created at

2022-09-11 04:12:56 UTC

Updated at

2022-09-11 04:12:56 UTC

NP-MRD ID

NP0309549

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(6-{[2-(2,5-dihydroxyphenyl)-5-hydroxy-6,8-dimethyl-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3-(4-hydroxyphenyl)prop-2-enoate

Description

(6-{[2-(2,5-Dihydroxyphenyl)-5-hydroxy-6,8-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3-(4-hydroxyphenyl)prop-2-enoate belongs to the class of organic compounds known as flavonoid-7-o-glycosides. (6-{[2-(2,5-dihydroxyphenyl)-5-hydroxy-6,8-dimethyl-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3-(4-hydroxyphenyl)prop-2-enoate is found in Myrcia multiflora. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position (6-{[2-(2,5-dihydroxyphenyl)-5-hydroxy-6,8-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3-(4-hydroxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004181500502D          

 45 49  0  0  0  0            999 V2000
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 38 44  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1533004181500502D          

 45 49  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
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    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
   -4.2868    3.3000    0.0000 C   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 O   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
   -3.5724    4.5375    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 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
   -2.8579   -1.6500    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    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
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    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   -2.8875    0.0000 C   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
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 21  1  4  0  0  0
 23 24  2  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
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 25 31  1  0  0  0  0
 18 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 16 36  1  0  0  0  0
 36 37  1  0  0  0  0
  9 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 38 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0309549

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C(O)C2=C(OC(CC2=O)C2=CC(O)=CC=C2O)C(C)=C1OC1OC(COC(=O)C=CC2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H32O13/c1-14-26(38)25-21(36)12-22(19-11-18(34)8-9-20(19)35)43-31(25)15(2)30(14)45-32-29(41)28(40)27(39)23(44-32)13-42-24(37)10-5-16-3-6-17(33)7-4-16/h3-11,22-23,27-29,32-35,38-41H,12-13H2,1-2H3

> <INCHI_KEY>
VPHZQTMMIZNNMH-UHFFFAOYSA-N

> <FORMULA>
C32H32O13

> <MOLECULAR_WEIGHT>
624.595

> <EXACT_MASS>
624.18429109

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
62.79613822664232

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6-{[2-(2,5-dihydroxyphenyl)-5-hydroxy-6,8-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
4.020642810333333

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.417115569453674

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.937002629743718

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649110293856312

> <JCHEM_POLAR_SURFACE_AREA>
212.67

> <JCHEM_REFRACTIVITY>
157.0461

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6-{[2-(2,5-dihydroxyphenyl)-5-hydroxy-6,8-dimethyl-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -10.669   9.240   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   11                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   38                                                  
CONECT   10    9   11                                                       
CONECT   11   10    5   12                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    2   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   36                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   32                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   25                                                       
CONECT   32   18   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   16   37                                                  
CONECT   37   36                                                            
CONECT   38    9   39   44                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   38   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

View in JSmol

Synonyms

Value	Source
(6-{[2-(2,5-dihydroxyphenyl)-5-hydroxy-6,8-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3-(4-hydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₂H₃₂O₁₃

Average Mass

624.5950 Da

Monoisotopic Mass

624.18429 Da

IUPAC Name

(6-{[2-(2,5-dihydroxyphenyl)-5-hydroxy-6,8-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

(6-{[2-(2,5-dihydroxyphenyl)-5-hydroxy-6,8-dimethyl-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3-(4-hydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

CC1=C(O)C2=C(OC(CC2=O)C2=CC(O)=CC=C2O)C(C)=C1OC1OC(COC(=O)C=CC2=CC=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C32H32O13/c1-14-26(38)25-21(36)12-22(19-11-18(34)8-9-20(19)35)43-31(25)15(2)30(14)45-32-29(41)28(40)27(39)23(44-32)13-42-24(37)10-5-16-3-6-17(33)7-4-16/h3-11,22-23,27-29,32-35,38-41H,12-13H2,1-2H3

InChI Key

VPHZQTMMIZNNMH-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
Myrcia multiflora	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
3'-hydroxyflavonoid
5-hydroxyflavonoid
Flavanone
Hydroxyflavonoid
Flavan
Phenolic glycoside
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Coumaric acid ester
Alkyl glycoside
Cinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Chromone
Glycosyl compound
O-glycosyl compound
Chromane
Benzopyran
1-benzopyran
Aryl alkyl ketone
Aryl ketone
Styrene
Hydroquinone
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Monocyclic benzene moiety
Oxane
Fatty acyl
Monosaccharide
Benzenoid
Vinylogous acid
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Ketone
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Oxacycle
Acetal
Ether
Alcohol
Carbonyl group
Organic oxygen compound
Aldehyde
Organic oxide
Hydrocarbon derivative
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	2.63	ALOGPS
logP	4.02	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	8.94	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	212.67 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	157.05 m³·mol⁻¹	ChemAxon
Polarizability	62.8 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

85105161

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (6-{[2-(2,5-dihydroxyphenyl)-5-hydroxy-6,8-dimethyl-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3-(4-hydroxyphenyl)prop-2-enoate (NP0309549)

MOL for NP0309549 ((6-{[2-(2,5-dihydroxyphenyl)-5-hydroxy-6,8-dimethyl-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3-(4-hydroxyphenyl)prop-2-enoate)

3D MOL for NP0309549 ((6-{[2-(2,5-dihydroxyphenyl)-5-hydroxy-6,8-dimethyl-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3-(4-hydroxyphenyl)prop-2-enoate)

3D SDF for NP0309549 ((6-{[2-(2,5-dihydroxyphenyl)-5-hydroxy-6,8-dimethyl-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3-(4-hydroxyphenyl)prop-2-enoate)

3D-SDF for NP0309549 ((6-{[2-(2,5-dihydroxyphenyl)-5-hydroxy-6,8-dimethyl-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3-(4-hydroxyphenyl)prop-2-enoate)

PDB for NP0309549 ((6-{[2-(2,5-dihydroxyphenyl)-5-hydroxy-6,8-dimethyl-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3-(4-hydroxyphenyl)prop-2-enoate)

3D PDB for NP0309549 ((6-{[2-(2,5-dihydroxyphenyl)-5-hydroxy-6,8-dimethyl-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3-(4-hydroxyphenyl)prop-2-enoate)

SMILES for NP0309549 ((6-{[2-(2,5-dihydroxyphenyl)-5-hydroxy-6,8-dimethyl-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3-(4-hydroxyphenyl)prop-2-enoate)

INCHI for NP0309549 ((6-{[2-(2,5-dihydroxyphenyl)-5-hydroxy-6,8-dimethyl-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3-(4-hydroxyphenyl)prop-2-enoate)

Structure for NP0309549 ((6-{[2-(2,5-dihydroxyphenyl)-5-hydroxy-6,8-dimethyl-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3-(4-hydroxyphenyl)prop-2-enoate)

3D Structure for NP0309549 ((6-{[2-(2,5-dihydroxyphenyl)-5-hydroxy-6,8-dimethyl-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3-(4-hydroxyphenyl)prop-2-enoate)