NP-MRD: Showing NP-Card for 7-Hydroxy-6,4'-dimethoxyisoflavone (NP0051464)

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Record Information

Version

2.0

Created at

2022-04-27 22:49:19 UTC

Updated at

2022-04-27 22:49:19 UTC

NP-MRD ID

NP0051464

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-Hydroxy-6,4'-dimethoxyisoflavone

Description

7-Hydroxy-6-methoxy-3-(4-methoxyphenyl)-4H-chromen-4-one, also known as afromosin, belongs to the class of organic compounds known as 4'-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C4' atom of the isoflavone backbone. Thus, 7-hydroxy-6-methoxy-3-(4-methoxyphenyl)-4H-chromen-4-one is considered to be a flavonoid lipid molecule. 7-Hydroxy-6-methoxy-3-(4-methoxyphenyl)-4H-chromen-4-one is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, 7-hydroxy-6-methoxy-3-(4-methoxyphenyl)-4H-chromen-4-one has been detected, but not quantified in, common pea and soy beans. This could make 7-hydroxy-6-methoxy-3-(4-methoxyphenyl)-4H-chromen-4-one a potential biomarker for the consumption of these foods. 7-Hydroxy-6,4'-dimethoxyisoflavone is found in Amorpha fruticosa, Amphimas pterocarpoides, Andira inermis, Astragalus clusii, Astragalus membranaceus, Baptisia australis, Baptisia bracteata, Bowdichia virgilioides, Butea monosperma, Castanea mollissima, Castanospermum australe, Centrosema pubescens, Cladrastis kentukea, Cyclopia intermedia, Dalbergia frutescens, Dalbergia riparia, Dipteryx odorata, Gliricidia sepium, Glycine max, Glycyrrhiza glabra, Glycyrrhiza pallidiflora, Hedysarum polybotrys, Hedysarum theinum, Medicago truncatula, Myroxylon peruiferum, Pericopsis mooniana, Pisum sativum, Pterodon emarginatus, Spatholobus suberectus, Swartzia arborescens, Taverniera abyssinica, Terminalia arjuna, Trifolium pratense and Wisteria brachybotrys. A 4'-methoxyisoflavone that is isoflavone substituted by methoxy groups at positions 6 and 4' and a hydroxy group at position 7.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 36 38  0  0  0  0  0  0  0  0999 V2000
   -6.2172    1.1138    1.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8213    0.0055    1.0288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5043   -0.0778    0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1015   -1.1588   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8132   -1.2215   -0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8534   -0.2640   -0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4940   -0.3717   -0.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1859   -0.7356   -2.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0613   -0.8270   -2.5420 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0797   -0.5843   -1.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923   -0.6946   -2.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4305   -0.4268   -1.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7329   -0.5298   -1.8725 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2034   -0.0564   -0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2829    0.2036    0.7191 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1489    0.5890    2.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9311    0.0579    0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8632   -0.2147   -0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5587   -0.1102   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3706    0.2247    1.1780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2677    0.8216    0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702    0.9010    0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2957    2.0240    1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1957    0.9088    2.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4715    1.2315    2.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8073   -1.9355   -0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4986   -2.0760   -1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0315   -0.9452   -2.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5354   -0.9860   -3.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9398   -0.7943   -2.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0240   -0.2565    2.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0384    1.1587    2.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2884    1.3077    2.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6865    0.3409    1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5719    1.6179    0.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8672    1.7600    1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6 21  1  0
 21 22  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 22  3  1  0
 19  7  1  0
 18 10  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  5 27  1  0
 21 35  1  0
 22 36  1  0
  8 28  1  0
 11 29  1  0
 13 30  1  0
 16 31  1  0
 16 32  1  0
 16 33  1  0
 17 34  1  0
M  END


  Mrv1652308221906452D          

 22 24  0  0  0  0            999 V2000
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    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
    5.7158    2.4750    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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   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
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   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
    0.7145    2.0625    0.0000 C   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
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14  8  1  0  0  0  0
 15  8  2  0  0  0  0
 15 12  1  0  0  0  0
 16  7  1  0  0  0  0
 16 14  2  0  0  0  0
 17 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 17  2  0  0  0  0
 20  1  1  0  0  0  0
 20 11  1  0  0  0  0
 21  2  1  0  0  0  0
 21 16  1  0  0  0  0
 22  9  1  0  0  0  0
 22 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0051464

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)C1=COC2=CC(O)=C(OC)C=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)13-9-22-15-8-14(18)16(21-2)7-12(15)17(13)19/h3-9,18H,1-2H3

> <INCHI_KEY>
KJGPBYUQZLUKLL-UHFFFAOYSA-N

> <FORMULA>
C17H14O5

> <MOLECULAR_WEIGHT>
298.294

> <EXACT_MASS>
298.084123551

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
30.86170759395265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-6-methoxy-3-(4-methoxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
2.7186605016666663

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.923279337404901

> <JCHEM_PKA_STRONGEST_BASIC>
-4.489035156137931

> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001

> <JCHEM_REFRACTIVITY>
80.6475

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
afrormosin

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-AUG-19         0                                  
HETATM    1  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   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  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   3.850   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  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   21                                                            
CONECT    3    5   10                                                       
CONECT    4    6   10                                                       
CONECT    5    3   11                                                       
CONECT    6    4   11                                                       
CONECT    7   12   16                                                       
CONECT    8   14   15                                                       
CONECT    9   13   22                                                       
CONECT   10    3    4   13                                                  
CONECT   11    5    6   20                                                  
CONECT   12    7   15   17                                                  
CONECT   13    9   10   17                                                  
CONECT   14    8   16   18                                                  
CONECT   15    8   12   22                                                  
CONECT   16    7   14   21                                                  
CONECT   17   12   13   19                                                  
CONECT   18   14                                                            
CONECT   19   17                                                            
CONECT   20    1   11                                                       
CONECT   21    2   16                                                       
CONECT   22    9   15                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

View in JSmol

Synonyms

Value	Source
Afromosin	HMDB
Afrormosin	HMDB

Chemical Formula

C₁₇H₁₄O₅

Average Mass

298.2940 Da

Monoisotopic Mass

298.08412 Da

IUPAC Name

7-hydroxy-6-methoxy-3-(4-methoxyphenyl)-4H-chromen-4-one

Traditional Name

afrormosin

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C1=COC2=CC(O)=C(OC)C=C2C1=O

InChI Identifier

InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)13-9-22-15-8-14(18)16(21-2)7-12(15)17(13)19/h3-9,18H,1-2H3

InChI Key

KJGPBYUQZLUKLL-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, 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
Amorpha fruticosa	LOTUS Database	35616633
Amphimas pterocarpoides	LOTUS Database	35616633
Andira inermis	LOTUS Database	35616633
Astragalus clusii	LOTUS Database	35616633
Astragalus membranaceus	LOTUS Database	35616633
Baptisia australis	LOTUS Database	35616633
Baptisia bracteata	LOTUS Database	35616633
Bowdichia virgilioides	LOTUS Database	35616633
Butea monosperma	LOTUS Database	35616633
Castanea mollissima	LOTUS Database	35616633
Castanospermum australe	LOTUS Database	35616633
Centrosema pubescens	LOTUS Database	35616633
Cladrastis kentukea	LOTUS Database	35616633
Cyclopia intermedia	LOTUS Database	35616633
Dalbergia frutescens	LOTUS Database	35616633
Dalbergia riparia	LOTUS Database	35616633
Dipteryx odorata	LOTUS Database	35616633
Gliricidia sepium	LOTUS Database	35616633
Glycine max	LOTUS Database	35616633
Glycyrrhiza glabra	LOTUS Database	35616633
Glycyrrhiza pallidiflora	LOTUS Database	35616633
Hedysarum polybotrys	LOTUS Database	35616633
Hedysarum theinum	LOTUS Database	35616633
Medicago truncatula	LOTUS Database	35616633
Myroxylon peruiferum	LOTUS Database	35616633
Pericopsis mooniana	LOTUS Database	35616633
Pisum sativum	LOTUS Database	35616633
Pterodon emarginatus	LOTUS Database	35616633
Spatholobus suberectus	LOTUS Database	35616633
Swartzia arborescens	LOTUS Database	35616633
Taverniera abyssinica	LOTUS Database	35616633
Terminalia arjuna	LOTUS Database	35616633
Trifolium pratense	LOTUS Database	35616633
Wisteria brachybotrys	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 4'-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C4' atom of the isoflavone backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

O-methylated isoflavonoids

Direct Parent

4'-O-methylisoflavones

Alternative Parents

Substituents

4p-o-methylisoflavone
Hydroxyisoflavonoid
Isoflavone
Chromone
Benzopyran
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Heteroaromatic compound
Organoheterocyclic compound
Ether
Oxacycle
Organic oxygen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

methoxyisoflavone (CHEBI:2506 )
7-hydroxyisoflavones (CHEBI:2506 )
isoflavones (C10199 )
Isoflavonoids (C10199 )
Isoflavonoids (LMPK12050100 )
an isoflavone (CPD-7026 )

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	3.5	ALOGPS
logP	2.72	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	6.92	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.99 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	80.65 m³·mol⁻¹	ChemAxon
Polarizability	30.86 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon