NP-MRD: Showing NP-Card for (2e)-3-[3-(4-{5-[4-(2,4-dihydroxybenzoyl)-5-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methyl]oxolan-2-yl]-2,4-dihydroxyphenyl}-7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl)-4-hydroxyphenyl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one (NP0306887)

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Record Information

Version

2.0

Created at

2022-09-10 23:38:49 UTC

Updated at

2022-09-10 23:38:49 UTC

NP-MRD ID

NP0306887

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e)-3-[3-(4-{5-[4-(2,4-dihydroxybenzoyl)-5-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methyl]oxolan-2-yl]-2,4-dihydroxyphenyl}-7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl)-4-hydroxyphenyl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one

Description

Alatachalcone belongs to the class of organic compounds known as prenylated neoflavonoids. These are neoflavonoids that features a C5-isoprenoid substituent at any position of the A, B, or C ring. Neoflavonoids are compounds with a structure based on the 4-phenylchromene backbone. (2e)-3-[3-(4-{5-[4-(2,4-dihydroxybenzoyl)-5-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methyl]oxolan-2-yl]-2,4-dihydroxyphenyl}-7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl)-4-hydroxyphenyl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one is found in Lophira lanceolata. (2e)-3-[3-(4-{5-[4-(2,4-dihydroxybenzoyl)-5-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methyl]oxolan-2-yl]-2,4-dihydroxyphenyl}-7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl)-4-hydroxyphenyl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one was first documented in 1992 (PMID: 1369383). Based on a literature review very few articles have been published on Alatachalcone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112201382D          

 75 84  0  0  0  0            999 V2000
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M  END

     RDKit          3D

123132  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309112201382D          

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M  END
> <DATABASE_ID>
NP0306887

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(CC2C(OC(C2C(=O)C2=CC=C(O)C=C2O)C2=CC=C(O)C=C2)C2=C(O)C=C(O)C(=C2)C2C(C(OC3=CC(O)=CC=C23)C2=CC=C(O)C=C2)C2=CC(\C=C\C(=O)C3=CC=C(O)C=C3O)=CC=C2O)C=C1

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

> <INCHI_KEY>
BGVKMLWXPHVRBN-WSVFEZOKSA-N

> <FORMULA>
C60H48O15

> <MOLECULAR_WEIGHT>
1009.029

> <EXACT_MASS>
1008.299320846

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
104.68363230495426

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-[3-(4-{5-[4-(2,4-dihydroxybenzoyl)-5-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methyl]oxolan-2-yl]-2,4-dihydroxyphenyl}-7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl)-4-hydroxyphenyl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one

> <JCHEM_LOGP>
12.083550678333337

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.825711673001888

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.034072988860431

> <JCHEM_PKA_STRONGEST_BASIC>
-4.911605168500363

> <JCHEM_POLAR_SURFACE_AREA>
275.12999999999994

> <JCHEM_REFRACTIVITY>
278.6654

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-[3-(4-{5-[4-(2,4-dihydroxybenzoyl)-5-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methyl]oxolan-2-yl]-2,4-dihydroxyphenyl}-7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl)-4-hydroxyphenyl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.631  -4.789   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.703  -5.559   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   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      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.742  -7.074   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.772  -8.218   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.304  -8.057   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.930  -6.650   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.462  -6.489   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.367  -7.735   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      13.898  -7.574   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      11.740  -9.142   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.209  -9.303   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.002  -9.552   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.336 -10.322   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       9.669  -9.552   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       8.336 -11.862   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.002 -12.632   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.002 -14.172   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.336 -14.942   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       8.336 -16.482   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       9.669 -14.172   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.669 -12.632   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      11.003 -11.862   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       5.496  -9.232   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.351 -10.262   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.671 -11.768   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       6.136 -12.244   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       6.456 -13.751   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       5.312 -14.781   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       5.632 -16.287   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       3.847 -14.305   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       3.527 -12.799   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0     -12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   68                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   67                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   67                                                  
CONECT   11   10   12   28                                                  
CONECT   12   11   13   20                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   13                                                       
CONECT   20   12   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   21   28                                                  
CONECT   28   27   11   29                                                  
CONECT   29   28   30   65                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   62                                                  
CONECT   32   31   33   53                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   42                                                  
CONECT   35   34   36   41                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   35                                                       
CONECT   42   34   43   53                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   51                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   45   52                                                  
CONECT   52   51                                                            
CONECT   53   42   32   54                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   61                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61                                                       
CONECT   61   60   55                                                       
CONECT   62   31   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65                                                       
CONECT   65   64   29   66                                                  
CONECT   66   65                                                            
CONECT   67   10    5                                                       
CONECT   68    2   69   74                                                  
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71   74                                                       
CONECT   74   73   68   75                                                  
CONECT   75   74                                                            
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

(2E)-3-[3-(4-{5-[4-(2,4-dihydroxybenzoyl)-5-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methyl]oxolan-2-yl]-2,4-dihydroxyphenyl}-7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl)-4-hydroxyphenyl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one

Traditional Name

CAS Registry Number

Not Available

SMILES

OC1=CC=C(CC2C(OC(C2C(=O)C2=CC=C(O)C=C2O)C2=CC=C(O)C=C2)C2=C(O)C=C(O)C(=C2)C2C(C(OC3=CC(O)=CC=C23)C2=CC=C(O)C=C2)C2=CC(\C=C\C(=O)C3=CC=C(O)C=C3O)=CC=C2O)C=C1

InChI Identifier

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

InChI Key

BGVKMLWXPHVRBN-WSVFEZOKSA-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
Lophira lanceolata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prenylated neoflavonoids. These are neoflavonoids that features a C5-isoprenoid substituent at any position of the A, B, or C ring. Neoflavonoids are compounds with a structure based on the 4-phenylchromene backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Neoflavonoids

Sub Class

Prenylated neoflavonoids

Direct Parent

Prenylated neoflavonoids

Alternative Parents

Substituents

Prenylated neoflavonoid
Furanoid lignan
9,9p-epoxylignan
7,9p-epoxylignan
7,7p-epoxylignan
Tetrahydrofuran lignan
Dibenzylbutane lignan skeleton
Hydroxyisoflavonoid
2'-hydroxychalcone
Neolignan skeleton
Hydroxyflavonoid
7-hydroxyflavonoid
4'-hydroxyflavonoid
Neoflavan
Isoflavonoid
Isoflavonoid skeleton
Isoflavan
Flavan
Cinnamylphenol
Linear 1,3-diarylpropanoid
Stilbene
Alkyl-phenylketone
Hydroxycinnamic acid or derivatives
1-benzopyran
Benzopyran
Chromane
Phenylketone
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	12.08	ChemAxon
pKa (Strongest Acidic)	7.03	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	12	ChemAxon
Refractivity	278.67 m³·mol⁻¹	ChemAxon
Polarizability	104.68 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

C00008801

Chemspider ID

17287747

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16131034

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Murakami A, Tanaka S, Ohigashi H, Hirota M, Irie R, Takeda N, Tatematsu A, Koshimizu K: Chalcone tetramers, lophirachalcone and alatachalcone, from Lophira alata as possible anti-tumor promoters. Biosci Biotechnol Biochem. 1992 May;56(5):769-72. doi: 10.1271/bbb.56.769. [PubMed:1369383 ]
LOTUS database [Link]

Showing NP-Card for (2e)-3-[3-(4-{5-[4-(2,4-dihydroxybenzoyl)-5-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methyl]oxolan-2-yl]-2,4-dihydroxyphenyl}-7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl)-4-hydroxyphenyl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one (NP0306887)

MOL for NP0306887 ((2e)-3-[3-(4-{5-[4-(2,4-dihydroxybenzoyl)-5-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methyl]oxolan-2-yl]-2,4-dihydroxyphenyl}-7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl)-4-hydroxyphenyl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one)

3D MOL for NP0306887 ((2e)-3-[3-(4-{5-[4-(2,4-dihydroxybenzoyl)-5-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methyl]oxolan-2-yl]-2,4-dihydroxyphenyl}-7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl)-4-hydroxyphenyl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one)

3D SDF for NP0306887 ((2e)-3-[3-(4-{5-[4-(2,4-dihydroxybenzoyl)-5-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methyl]oxolan-2-yl]-2,4-dihydroxyphenyl}-7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl)-4-hydroxyphenyl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one)

3D-SDF for NP0306887 ((2e)-3-[3-(4-{5-[4-(2,4-dihydroxybenzoyl)-5-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methyl]oxolan-2-yl]-2,4-dihydroxyphenyl}-7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl)-4-hydroxyphenyl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one)

PDB for NP0306887 ((2e)-3-[3-(4-{5-[4-(2,4-dihydroxybenzoyl)-5-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methyl]oxolan-2-yl]-2,4-dihydroxyphenyl}-7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl)-4-hydroxyphenyl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one)

3D PDB for NP0306887 ((2e)-3-[3-(4-{5-[4-(2,4-dihydroxybenzoyl)-5-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methyl]oxolan-2-yl]-2,4-dihydroxyphenyl}-7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl)-4-hydroxyphenyl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one)

SMILES for NP0306887 ((2e)-3-[3-(4-{5-[4-(2,4-dihydroxybenzoyl)-5-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methyl]oxolan-2-yl]-2,4-dihydroxyphenyl}-7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl)-4-hydroxyphenyl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one)

INCHI for NP0306887 ((2e)-3-[3-(4-{5-[4-(2,4-dihydroxybenzoyl)-5-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methyl]oxolan-2-yl]-2,4-dihydroxyphenyl}-7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl)-4-hydroxyphenyl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one)

Structure for NP0306887 ((2e)-3-[3-(4-{5-[4-(2,4-dihydroxybenzoyl)-5-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methyl]oxolan-2-yl]-2,4-dihydroxyphenyl}-7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl)-4-hydroxyphenyl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one)

3D Structure for NP0306887 ((2e)-3-[3-(4-{5-[4-(2,4-dihydroxybenzoyl)-5-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)methyl]oxolan-2-yl]-2,4-dihydroxyphenyl}-7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3-yl)-4-hydroxyphenyl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one)