NP-MRD: Showing NP-Card for all-trans-13,14-Dihydroretinol (NP0091519)

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Record Information

Version

2.0

Created at

2022-05-11 18:40:20 UTC

Updated at

2022-05-11 18:40:20 UTC

NP-MRD ID

NP0091519

Secondary Accession Numbers

None

Natural Product Identification

Common Name

all-trans-13,14-Dihydroretinol

Description

All-trans-13,14-dihydroretinol, also known as 13,14-dihydro-all-trans-retinol, belongs to the class of organic compounds known as retinoids. These are oxygenated derivatives of 3,7-dimethyl-1-(2,6,6-trimethylcyclohex-1-enyl)nona-1,3,5,7-tetraene and derivatives thereof. Thus, all-trans-13,14-dihydroretinol is considered to be an isoprenoid lipid molecule. All-trans-13,14-dihydroretinol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. All-trans-13,14-dihydroretinol exists in all living organisms, ranging from bacteria to humans. All-trans-13,14-dihydroretinol can be biosynthesized from vitamin a through the action of the enzyme all-trans-retinol 13,14-reductase. In humans, all-trans-13,14-dihydroretinol is involved in retinol metabolism.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 53 53  0  0  0  0  0  0  0  0999 V2000
   -2.8159    2.7841    0.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7009    1.6501    0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1983    0.4343    0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7741    0.3627    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9880   -0.6663   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360   -0.5136   -0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6454   -2.3191    0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128   -0.3875   -0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9127   -0.9621    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9618   -0.2218   -0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3671   -0.3725   -0.1987 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9940   -1.6620    0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9842    0.7426    0.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4330    0.9290    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0895    1.8914    1.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1797   -0.5608   -0.1623 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0416   -1.0762    1.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6975   -1.8815   -0.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0874    0.0219   -1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4469    1.4784   -0.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1368    1.8340    0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2616    3.0210   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3571    3.5732    1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0304    2.4743    1.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1588    1.2740    0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4577   -1.6029   -0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4107   -2.5351    0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955   -2.5386   -0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8158   -1.9284    1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6714    0.8060   -0.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0913   -1.9831    0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6772    0.8716   -0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6966   -0.1254   -1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7510   -2.4762   -0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6226   -1.9384    1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0997   -1.5696    0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4349    1.6890    0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9931    0.4646    1.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3379    1.5154   -0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0240    0.0764   -0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4628    2.6820    1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5929   -2.0838    1.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0145   -1.4682    0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1929   -0.5091    1.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2837   -2.4937    0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6353   -2.4760   -1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0951   -1.7729   -1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4566    0.0036   -2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9631   -0.5789   -1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8299    2.1166   -1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4926    1.6912   -1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3872    2.9380    0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8231    1.3785    1.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 11 10  1  0
 10  9  2  0
  9  8  1  0
  8  6  2  0
  6  7  1  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
  2 21  1  0
 21 20  1  0
 20 19  1  0
 19 16  1  0
 16 17  1  1
 16 18  1  0
 16  3  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 11 33  1  6
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 10 32  1  0
  9 31  1  0
  8 30  1  0
  7 27  1  0
  7 28  1  0
  7 29  1  0
  5 26  1  0
  4 25  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
 21 52  1  0
 21 53  1  0
 20 50  1  0
 20 51  1  0
 19 48  1  0
 19 49  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
M  END


  Mrv0541 02241201472D          

 21 21  0  0  0  0            999 V2000
    9.8847   -6.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8847   -7.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5992   -7.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5992   -8.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8847   -8.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1702   -8.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1702   -7.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0117   -9.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4242   -8.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3137   -7.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0282   -7.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7426   -7.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4571   -7.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1716   -7.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8861   -7.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6006   -7.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6006   -6.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3150   -7.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0295   -7.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7440   -7.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7426   -6.2947    0.0000 C   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
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0091519

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-12,17,21H,7,10,13-15H2,1-5H3/b9-6+,12-11+,16-8+

> <INCHI_KEY>
OVBOQVAIYMSUDT-HRYGCDPOSA-N

> <FORMULA>
C20H32O

> <MOLECULAR_WEIGHT>
288.4675

> <EXACT_MASS>
288.245315646

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
37.129618698905276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-4,6,8-trien-1-ol

> <ALOGPS_LOGP>
6.11

> <JCHEM_LOGP>
4.9437651943333325

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.210687470458222

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8318453004215733

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
97.22739999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13,14-dihydroretinol

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      18.451 -11.750   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.451 -13.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.785 -14.060   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.785 -15.600   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.451 -16.370   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.118 -15.600   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.118 -14.060   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.555 -16.934   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.325 -15.600   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.119 -13.290   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.453 -14.060   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.786 -13.290   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.120 -14.060   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.454 -13.290   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.787 -14.060   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      29.121 -13.290   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.121 -11.750   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      30.455 -14.060   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      31.788 -13.290   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      33.122 -14.060   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      23.786 -11.750   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5    8    9                                             
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    2    6                                                       
CONECT    8    4                                                            
CONECT    9    4                                                            
CONECT   10    3   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   12                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

View in JSmol

Synonyms

Value	Source
13,14-Dihydroretinol	ChEBI
13,14-Dihydro-all-trans-retinol	HMDB
13,14-Dihydro-retinol	HMDB

Chemical Formula

C₂₀H₃₂O

Average Mass

288.4675 Da

Monoisotopic Mass

288.24532 Da

IUPAC Name

(4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-4,6,8-trien-1-ol

Traditional Name

13,14-dihydroretinol

CAS Registry Number

Not Available

SMILES

CC(CCO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C

InChI Identifier

InChI=1S/C20H32O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-12,17,21H,7,10,13-15H2,1-5H3/b9-6+,12-11+,16-8+

InChI Key

OVBOQVAIYMSUDT-HRYGCDPOSA-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
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as retinoids. These are oxygenated derivatives of 3,7-dimethyl-1-(2,6,6-trimethylcyclohex-1-enyl)nona-1,3,5,7-tetraene and derivatives thereof.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Retinoids

Direct Parent

Retinoids

Alternative Parents

Substituents

Retinoid skeleton
Diterpenoid
Fatty alcohol
Fatty acyl
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

retinol (CHEBI:52075 )
Retinoids (C15492 )
Retinoids (LMPR01090047 )

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	6.11	ALOGPS
logP	4.94	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	17.21	ChemAxon
pKa (Strongest Basic)	-1.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	97.23 m³·mol⁻¹	ChemAxon
Polarizability	37.13 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon