NP-MRD: Showing NP-Card for Isolophirachalcone (NP0054432)

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Record Information

Version

2.0

Created at

2022-04-28 00:47:29 UTC

Updated at

2022-04-28 00:47:29 UTC

NP-MRD ID

NP0054432

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isolophirachalcone

Description

(2E)-3-[(2R,3R)-3-[(R)-{5-[(2S,3R,4S,5R)-4-(2,4-dihydroxybenzoyl)-5-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methyl]oxolan-2-yl]-2,4-dihydroxyphenyl}(2,4-dihydroxyphenyl)methyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Isolophirachalcone is found in Lophira alata . Based on a literature review very few articles have been published on (2E)-3-[(2R,3R)-3-[(R)-{5-[(2S,3R,4S,5R)-4-(2,4-dihydroxybenzoyl)-5-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methyl]oxolan-2-yl]-2,4-dihydroxyphenyl}(2,4-dihydroxyphenyl)methyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282202472D          

 75 84  0  0  1  0            999 V2000
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  2 19  1  0  0  0  0
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  1 21  1  0  0  0  0
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 72 75  1  0  0  0  0
M  END

     RDKit          3D

123132  0  0  0  0  0  0  0  0999 V2000
    7.1124   -3.6816    1.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9076   -2.8449    0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5678    1.3498   -0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1968    0.2010   -0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2544    1.8704   -1.1968 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.9545    1.1979    2.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1783   -2.1519   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5533   -2.4258   -0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0972   -3.6053    0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4775   -3.8770    0.1134 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0054432

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(C[C@H]2[C@H](O[C@H]([C@H]2C(=O)C2=C(O)C=C(O)C=C2)C2=CC=C(O)C=C2)C2=C(O)C=C(O)C(=C2)[C@H]([C@H]2[C@@H](OC3=C2C=C(\C=C\C(=O)C2=CC=C(O)C=C2O)C=C3)C2=CC=C(O)C=C2)C2=C(O)C=C(O)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C60H48O15/c61-34-9-1-30(2-10-34)24-46-56(57(73)42-20-17-39(66)27-50(42)70)59(33-7-13-36(63)14-8-33)75-60(46)44-28-43(51(71)29-52(44)72)54(41-19-16-38(65)26-49(41)69)55-45-23-31(3-21-47(67)40-18-15-37(64)25-48(40)68)4-22-53(45)74-58(55)32-5-11-35(62)12-6-32/h1-23,25-29,46,54-56,58-66,68-72H,24H2/b21-3+/t46-,54-,55+,56-,58+,59+,60-/m1/s1

> <INCHI_KEY>
HUSLZNYNWSUNJK-DKHBCKHNSA-N

> <FORMULA>
C60H48O15

> <MOLECULAR_WEIGHT>
1009.029

> <EXACT_MASS>
1008.299320846

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
102.08570752109036

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-[(2R,3R)-3-[(R)-{5-[(2S,3R,4S,5R)-4-(2,4-dihydroxybenzoyl)-5-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methyl]oxolan-2-yl]-2,4-dihydroxyphenyl}(2,4-dihydroxyphenyl)methyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one

> <ALOGPS_LOGP>
6.33

> <JCHEM_LOGP>
12.083550678333337

> <ALOGPS_LOGS>
-5.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.761197484473487

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.375020495676369

> <JCHEM_PKA_STRONGEST_BASIC>
-4.911605168500363

> <JCHEM_POLAR_SURFACE_AREA>
275.12999999999994

> <JCHEM_REFRACTIVITY>
278.6654

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-[(2R,3R)-3-[(R)-{5-[(2S,3R,4S,5R)-4-(2,4-dihydroxybenzoyl)-5-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methyl]oxolan-2-yl]-2,4-dihydroxyphenyl}(2,4-dihydroxyphenyl)methyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.198  -2.843   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.531  -2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.865  -2.843   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.865  -4.383   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.199  -2.073   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.199  -0.533   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.533   0.237   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.866  -0.533   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.866  -2.073   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.533  -2.843   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.533  -4.383   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      13.200   0.237   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -0.268  -0.057   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.268  -2.549   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.744  -4.013   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.077  -4.783   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.411  -4.013   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.745  -4.783   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.745  -6.323   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.411  -7.093   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.077  -6.323   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.744  -7.093   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -6.078  -7.093   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -6.078  -4.013   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.485  -4.640   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.516  -3.495   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.746  -2.162   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -6.239  -2.482   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -8.372  -0.755   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.904  -0.594   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.530   0.813   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.625   2.059   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.093   1.898   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.467   0.491   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -10.251   3.466   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -9.849  -2.725   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -9.849  -1.185   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -11.183  -3.495   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -12.517  -2.725   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -13.851  -3.495   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -13.851  -5.035   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -12.517  -5.805   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -11.183  -5.035   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -15.184  -5.805   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -12.517  -1.185   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -7.806  -6.146   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -9.270  -6.622   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -9.590  -8.128   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -11.055  -8.604   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -12.199  -7.574   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -11.879  -6.067   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -10.415  -5.591   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0     -13.664  -8.050   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       0.287  -5.158   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       1.793  -4.838   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       2.824  -5.982   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       2.348  -7.447   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       0.841  -7.767   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -0.189  -6.622   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       3.378  -8.591   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       2.269  -3.373   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      -2.713  -1.303   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -3.483  -2.637   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -5.023  -2.637   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -5.793  -1.303   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -5.023   0.031   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -3.483   0.031   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      -7.333  -1.303   0.000  0.00  0.00           O+0
CONECT    1    2    6   21                                                  
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16                                                            
CONECT   18   14                                                            
CONECT   19    2   20                                                       
CONECT   20   19   21   69                                                  
CONECT   21   20    1   22                                                  
CONECT   22   21   23   61                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   31                                                  
CONECT   26   25   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   23   29                                                  
CONECT   29   28                                                            
CONECT   30   26                                                            
CONECT   31   25   32   35                                                  
CONECT   32   31   33   53                                                  
CONECT   33   32   34   43                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34   31                                                       
CONECT   36   34   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40   36                                                       
CONECT   42   39                                                            
CONECT   43   33   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   50                                                  
CONECT   46   45   47   52                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   51                                                  
CONECT   49   48   50                                                       
CONECT   50   49   45                                                       
CONECT   51   48                                                            
CONECT   52   46                                                            
CONECT   53   32   54                                                       
CONECT   54   53   55   59                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   60                                                  
CONECT   58   57   59                                                       
CONECT   59   58   54                                                       
CONECT   60   57                                                            
CONECT   61   22   62   66                                                  
CONECT   62   61   63   68                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65   67                                                  
CONECT   65   64   66                                                       
CONECT   66   65   61                                                       
CONECT   67   64                                                            
CONECT   68   62                                                            
CONECT   69   20   70   74                                                  
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73   75                                                  
CONECT   73   72   74                                                       
CONECT   74   73   69                                                       
CONECT   75   72                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  168    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₀H₄₈O₁₅

Average Mass

1009.0290 Da

Monoisotopic Mass

1008.29932 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C[C@H]2[C@H](O[C@H]([C@H]2C(=O)C2=C(O)C=C(O)C=C2)C2=CC=C(O)C=C2)C2=C(O)C=C(O)C(=C2)[C@H]([C@H]2[C@@H](OC3=C2C=C(\C=C\C(=O)C2=CC=C(O)C=C2O)C=C3)C2=CC=C(O)C=C2)C2=C(O)C=C(O)C=C2)C=C1

InChI Identifier

InChI=1S/C60H48O15/c61-34-9-1-30(2-10-34)24-46-56(57(73)42-20-17-39(66)27-50(42)70)59(33-7-13-36(63)14-8-33)75-60(46)44-28-43(51(71)29-52(44)72)54(41-19-16-38(65)26-49(41)69)55-45-23-31(3-21-47(67)40-18-15-37(64)25-48(40)68)4-22-53(45)74-58(55)32-5-11-35(62)12-6-32/h1-23,25-29,46,54-56,58-66,68-72H,24H2/b21-3+/t46-,54-,55+,56-,58+,59+,60-/m1/s1

InChI Key

HUSLZNYNWSUNJK-DKHBCKHNSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Lophira alata	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Furanoid lignan
Furanochalcone
9,9p-epoxylignan
7,9p-epoxylignan
7,7p-epoxylignan
Tetrahydrofuran lignan
Linear 1,7-diphenylheptane skeleton
Dibenzylbutane lignan skeleton
2'-hydroxychalcone
Neolignan skeleton
Alkyl-phenylketone
Diphenylmethane
Phenylketone
Coumaran
Benzofuran
Aryl alkyl ketone
Aryl ketone
Styrene
Resorcinol
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Alpha,beta-unsaturated ketone
Tetrahydrofuran
Enone
Acryloyl-group
Ketone
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxygen compound
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	6.33	ALOGPS
logP	12.08	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	5.38	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	275.13 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	278.67 m³·mol⁻¹	ChemAxon
Polarizability	102.09 Å³	ChemAxon
Number of Rings	10	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

162954352

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Isolophirachalcone (NP0054432)

MOL for NP0054432 (Isolophirachalcone)

3D MOL for NP0054432 (Isolophirachalcone)

3D SDF for NP0054432 (Isolophirachalcone)

3D-SDF for NP0054432 (Isolophirachalcone)

PDB for NP0054432 (Isolophirachalcone)

3D PDB for NP0054432 (Isolophirachalcone)

SMILES for NP0054432 (Isolophirachalcone)

INCHI for NP0054432 (Isolophirachalcone)

Structure for NP0054432 (Isolophirachalcone)

3D Structure for NP0054432 (Isolophirachalcone)