NP-MRD: Showing NP-Card for 4'-chloroaurone (NP0025656)

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Record Information

Version

2.0

Created at

2021-06-19 17:43:36 UTC

Updated at

2021-06-29 23:50:44 UTC

NP-MRD ID

NP0025656

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4'-chloroaurone

Provided By

JEOL Database JEOL Logo

Description

4'-Chloroaurone is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 4'-chloroaurone is found in Spatoglossum variabile. 4'-chloroaurone was first documented in 2001 (Atta-UR-Rahman, et al.). Based on a literature review very few articles have been published on 4'-Chloroaurone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119433D          

 27 29  0  0  0  0            999 V2000
    1.1927    1.9907   -0.0978 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4074    1.3386   -0.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1950   -0.1342   -0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919   -0.9786    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7207   -2.4355    0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5734   -3.2050   -1.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -4.5951   -1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4733   -5.2237    0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3146   -6.9337    0.3025 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6361   -4.4752    1.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7656   -3.0855    1.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8148   -0.4767   -1.6605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2467    0.7081   -2.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2440    0.8399   -3.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5479    2.1326   -3.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8568    3.2552   -3.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8483    3.1058   -2.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690    1.8209   -1.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6376   -0.5722    0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -2.7346   -2.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3265   -5.1776   -1.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6650   -4.9634    2.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8938   -2.5145    2.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7745   -0.0248   -3.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3303    2.2758   -4.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1140    4.2489   -3.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3068    3.9575   -1.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  2 18  1  0  0  0  0
 17 16  2  0  0  0  0
  2  1  2  0  0  0  0
 18 13  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
 15 14  2  0  0  0  0
  5  6  2  0  0  0  0
 14 13  1  0  0  0  0
  6  7  1  0  0  0  0
 16 15  1  0  0  0  0
  7  8  2  0  0  0  0
 18 17  1  0  0  0  0
  8 10  1  0  0  0  0
 13 12  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
 12  3  1  0  0  0  0
  8  9  1  0  0  0  0
 16 26  1  0  0  0  0
 15 25  1  0  0  0  0
 14 24  1  0  0  0  0
 17 27  1  0  0  0  0
  4 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END


  Mrv1652306192119433D          

 27 29  0  0  0  0            999 V2000
    1.1927    1.9907   -0.0978 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4074    1.3386   -0.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1950   -0.1342   -0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919   -0.9786    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7207   -2.4355    0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5734   -3.2050   -1.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -4.5951   -1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4733   -5.2237    0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3146   -6.9337    0.3025 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6361   -4.4752    1.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7656   -3.0855    1.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8148   -0.4767   -1.6605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2467    0.7081   -2.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2440    0.8399   -3.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5479    2.1326   -3.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8568    3.2552   -3.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8483    3.1058   -2.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690    1.8209   -1.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6376   -0.5722    0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -2.7346   -2.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3265   -5.1776   -1.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6650   -4.9634    2.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8938   -2.5145    2.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7745   -0.0248   -3.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3303    2.2758   -4.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1140    4.2489   -3.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3068    3.9575   -1.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  2 18  1  0  0  0  0
 17 16  2  0  0  0  0
  2  1  2  0  0  0  0
 18 13  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
 15 14  2  0  0  0  0
  5  6  2  0  0  0  0
 14 13  1  0  0  0  0
  6  7  1  0  0  0  0
 16 15  1  0  0  0  0
  7  8  2  0  0  0  0
 18 17  1  0  0  0  0
  8 10  1  0  0  0  0
 13 12  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
 12  3  1  0  0  0  0
  8  9  1  0  0  0  0
 16 26  1  0  0  0  0
 15 25  1  0  0  0  0
 14 24  1  0  0  0  0
 17 27  1  0  0  0  0
  4 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025656

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(=C1\OC2=C(C([H])=C([H])C([H])=C2[H])C1=O)C1=C([H])C([H])=C(Cl)C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H9ClO2/c16-11-7-5-10(6-8-11)9-14-15(17)12-3-1-2-4-13(12)18-14/h1-9H/b14-9-

> <INCHI_KEY>
JIWJNEVCSMZRGO-ZROIWOOFSA-N

> <FORMULA>
C15H9ClO2

> <MOLECULAR_WEIGHT>
256.69

> <EXACT_MASS>
256.0291072

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
26.612644181090772

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-2-[(4-chlorophenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
3.8063189926666667

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.452941168407881

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
71.8511

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-2-[(4-chlorophenyl)methylidene]-1-benzofuran-3-one

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  O   UNK     0       1.193   1.991  -0.098  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.407   1.339  -0.750  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.195  -0.134  -0.768  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.892  -0.979   0.005  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.721  -2.436   0.045  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.573  -3.205  -1.117  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.444  -4.595  -1.038  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.473  -5.224   0.205  0.00  0.00           C+0
HETATM    9 Cl   UNK     0       0.315  -6.934   0.303  0.00  0.00          Cl+0
HETATM   10  C   UNK     0       0.636  -4.475   1.368  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.766  -3.086   1.286  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.815  -0.477  -1.661  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.247   0.708  -2.209  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.244   0.840  -3.151  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.548   2.133  -3.595  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.857   3.255  -3.093  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.848   3.106  -2.138  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.569   1.821  -1.718  0.00  0.00           C+0
HETATM   19  H   UNK     0       1.638  -0.572   0.686  0.00  0.00           H+0
HETATM   20  H   UNK     0       0.566  -2.735  -2.098  0.00  0.00           H+0
HETATM   21  H   UNK     0       0.327  -5.178  -1.947  0.00  0.00           H+0
HETATM   22  H   UNK     0       0.665  -4.963   2.338  0.00  0.00           H+0
HETATM   23  H   UNK     0       0.894  -2.515   2.204  0.00  0.00           H+0
HETATM   24  H   UNK     0      -2.775  -0.025  -3.534  0.00  0.00           H+0
HETATM   25  H   UNK     0      -3.330   2.276  -4.338  0.00  0.00           H+0
HETATM   26  H   UNK     0      -2.114   4.249  -3.455  0.00  0.00           H+0
HETATM   27  H   UNK     0      -0.307   3.958  -1.740  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    3   18    1                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5   19                                                  
CONECT    5    4    6   11                                                  
CONECT    6    5    7   20                                                  
CONECT    7    6    8   21                                                  
CONECT    8    7   10    9                                                  
CONECT    9    8                                                            
CONECT   10    8   11   22                                                  
CONECT   11   10    5   23                                                  
CONECT   12   13    3                                                       
CONECT   13   18   14   12                                                  
CONECT   14   15   13   24                                                  
CONECT   15   14   16   25                                                  
CONECT   16   17   15   26                                                  
CONECT   17   16   18   27                                                  
CONECT   18    2   13   17                                                  
CONECT   19    4                                                            
CONECT   20    6                                                            
CONECT   21    7                                                            
CONECT   22   10                                                            
CONECT   23   11                                                            
CONECT   24   14                                                            
CONECT   25   15                                                            
CONECT   26   16                                                            
CONECT   27   17                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₁₅H₉ClO₂

Average Mass

256.6900 Da

Monoisotopic Mass

256.02911 Da

IUPAC Name

(2Z)-2-[(4-chlorophenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one

Traditional Name

(2Z)-2-[(4-chlorophenyl)methylidene]-1-benzofuran-3-one

CAS Registry Number

Not Available

SMILES

[H]\C(=C1\OC2=C(C([H])=C([H])C([H])=C2[H])C1=O)C1=C([H])C([H])=C(Cl)C([H])=C1[H]

InChI Identifier

InChI=1S/C15H9ClO2/c16-11-7-5-10(6-8-11)9-14-15(17)12-3-1-2-4-13(12)18-14/h1-9H/b14-9-

InChI Key

JIWJNEVCSMZRGO-ZROIWOOFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Spatoglossum variabile	JEOL database	Atta-UR-Rahman, et al, Chem. Pharm. Bull. 49, 105 (2001)

Chemical Taxonomy

Classification

Not classified

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	4.3	ALOGPS
logP	3.81	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	71.85 m³·mol⁻¹	ChemAxon
Polarizability	26.61 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00014661

Chemspider ID

4578528

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5467625

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Atta-UR-Rahman, et al. (2001). Atta-UR-Rahman, et al, Chem. Pharm. Bull. 49, 105 (2001). Chem. Pharm. Bull..

Showing NP-Card for 4'-chloroaurone (NP0025656)

MOL for NP0025656 (4'-chloroaurone)

3D MOL for NP0025656 (4'-chloroaurone)

3D SDF for NP0025656 (4'-chloroaurone)

3D-SDF for NP0025656 (4'-chloroaurone)

PDB for NP0025656 (4'-chloroaurone)

3D PDB for NP0025656 (4'-chloroaurone)

SMILES for NP0025656 (4'-chloroaurone)

INCHI for NP0025656 (4'-chloroaurone)

Structure for NP0025656 (4'-chloroaurone)

3D Structure for NP0025656 (4'-chloroaurone)