NP-MRD: Showing NP-Card for (+)-Erysotrine (NP0050974)

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Record Information

Version

2.0

Created at

2022-04-27 22:26:20 UTC

Updated at

2022-04-27 22:26:20 UTC

NP-MRD ID

NP0050974

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Erysotrine

Description

(+)-Erysotrine belongs to the class of organic compounds known as erythrinanes. These are erythrina alkaloids possessing either a 6-5-6-6-membered indoloisoquinoline core or a derivative thereof (+)-Erysotrine is a very strong basic compound (based on its pKa). Outside of the human body, (+)-Erysotrine has been detected, but not quantified in, green vegetables. (+)-Erysotrine is found in Erythrina abyssinica , Erythrina atitlanensis, Erythrina bidwillii, Erythrina cochleata, Erythrina crista-galli , Erythrina flabelliformis, Erythrina fusca , Erythrina goldmanii, Erythrina guatemalensis, Erythrina herbacea, Erythrina latissima, Erythrina lysistemon , Erythrina macrophylla, Erythrina oliviae, Erythrina poeppigiana , Erythrina senegalensis , Erythrina steyermarkii, Erythrina suberosa , Erythrina tajumulcensis, Erythrina variegata, Erythrina velutina, Erythrina verna and Erythrina zeyheri. This could make (+)-erysotrine a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   -5.1096   -0.2401    0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1160    0.4001   -0.4784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7603    0.1174   -0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3578   -0.8476    0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9993   -1.1392    0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535   -0.4820   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4800    0.4876   -0.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8249    0.7872   -1.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2210    1.7531   -2.0131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2960    2.4644   -2.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3656   -0.8534    0.0857 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0250   -0.0433    1.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0996    1.3939    0.8054 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7124    2.1293    1.8185 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8179    3.1065    2.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8614    1.5692   -0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8649    0.6214   -1.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1345   -0.6330   -1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9544   -1.7186   -1.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0816   -2.6825   -1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4713   -2.2623    0.2258 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6916   -2.8639    1.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5735   -2.1801    1.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0864    0.2005   -0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1287   -1.3262   -0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9755   -0.1565    1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0445   -1.4077    1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2546    0.9953   -1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8001    3.0181   -3.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6009    3.0744   -2.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6564    1.6960   -3.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4566   -0.1594    2.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0433   -0.4530    1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0665    1.7806    0.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5766    3.7637    1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8601    2.7206    2.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2335    3.7743    3.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4257    2.5095   -0.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4525    0.8083   -2.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3538   -1.9224   -2.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0202   -2.4788   -1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3925   -3.7209   -1.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3201   -2.9585    2.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4920   -3.9334    0.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5362   -1.7691    2.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4076   -2.9397    1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 11 12  1  1
 11 21  1  0
 21 20  1  0
 20 19  1  0
 19 18  2  0
 18 17  1  0
 17 16  2  0
 21 22  1  0
 22 23  1  0
 23  5  1  0
  5  4  2  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
  3  8  2  0
  8  9  1  0
  9 10  1  0
  8  7  1  0
  7  6  2  0
 16 13  1  0
  6  5  1  0
 18 11  1  0
  6 11  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 13 34  1  6
 12 32  1  0
 12 33  1  0
 20 41  1  0
 20 42  1  0
 19 40  1  0
 17 39  1  0
 16 38  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
  4 27  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
  7 28  1  0
M  END


  Mrv0541 05061305072D          

 23 26  0  0  0  0            999 V2000
    3.4502    2.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0007    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6107    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0143    1.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8263    2.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288    0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2230   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0318   -0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3068   -0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5269    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1248    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4822   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7350    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3589    1.3865    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0922    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7414    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3515    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677    0.4640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8330   -0.2372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1708    1.5328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    0.3610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861    1.8150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 13  6  1  0  0  0  0
 13 10  2  0  0  0  0
 14  4  1  0  0  0  0
 14  7  2  0  0  0  0
 15  5  1  0  0  0  0
 15 12  1  0  0  0  0
 16 11  2  0  0  0  0
 16 13  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 18 17  2  0  0  0  0
 19 12  1  6  0  0  0
 19 14  1  0  0  0  0
 19 16  1  0  0  0  0
 20  8  1  0  0  0  0
 20  9  1  0  0  0  0
 20 19  1  0  0  0  0
 21  1  1  0  0  0  0
 15 21  1  6  0  0  0
 22  2  1  0  0  0  0
 22 17  1  0  0  0  0
 23  3  1  0  0  0  0
 23 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0050974

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1C[C@]23N(CC=C2C=C1)CCC1=CC(OC)=C(OC)C=C31

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-21-15-5-4-14-7-9-20-8-6-13-10-17(22-2)18(23-3)11-16(13)19(14,20)12-15/h4-5,7,10-11,15H,6,8-9,12H2,1-3H3/t15-,19-/m0/s1

> <INCHI_KEY>
WXVSPYOOFCCEII-KXBFYZLASA-N

> <FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.659014129723914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,16R)-4,5,16-trimethoxy-10-azatetracyclo[8.7.0.0¹,¹³.0²,⁷]heptadeca-2,4,6,12,14-pentaene

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
2.059549229333334

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.056960594654262

> <JCHEM_POLAR_SURFACE_AREA>
30.930000000000003

> <JCHEM_REFRACTIVITY>
92.43920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
erysotrine

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.440   4.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.335   1.983   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.607   3.340   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.893   3.491   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.409   3.764   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.822  -1.848   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.054   1.460   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.283  -1.800   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.059  -0.076   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.173  -0.587   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.717   2.127   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.966   1.340   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.633  -0.539   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.372   2.042   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.403   2.588   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.905   0.818   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.984   0.722   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.256   2.079   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.366   0.866   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       1.555  -0.443   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0       5.919   2.861   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       8.523   0.674   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       7.067   3.388   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   22                                                            
CONECT    3   23                                                            
CONECT    4    5   14                                                       
CONECT    5    4   15                                                       
CONECT    6    8   13                                                       
CONECT    7    9   14                                                       
CONECT    8    6   20                                                       
CONECT    9    7   20                                                       
CONECT   10   13   17                                                       
CONECT   11   16   18                                                       
CONECT   12   15   19                                                       
CONECT   13    6   10   16                                                  
CONECT   14    4    7   19                                                  
CONECT   15    5   12   21                                                  
CONECT   16   11   13   19                                                  
CONECT   17   10   18   22                                                  
CONECT   18   11   17   23                                                  
CONECT   19   12   14   16   20                                             
CONECT   20    8    9   19                                                  
CONECT   21    1   15                                                       
CONECT   22    2   17                                                       
CONECT   23    3   18                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₃NO₃

Average Mass

313.3908 Da

Monoisotopic Mass

313.16779 Da

IUPAC Name

(1S,16R)-4,5,16-trimethoxy-10-azatetracyclo[8.7.0.0¹,¹³.0²,⁷]heptadeca-2,4,6,12,14-pentaene

Traditional Name

erysotrine

CAS Registry Number

Not Available

SMILES

CO[C@@H]1C[C@]23N(CC=C2C=C1)CCC1=CC(OC)=C(OC)C=C31

InChI Identifier

InChI=1S/C19H23NO3/c1-21-15-5-4-14-7-9-20-8-6-13-10-17(22-2)18(23-3)11-16(13)19(14,20)12-15/h4-5,7,10-11,15H,6,8-9,12H2,1-3H3/t15-,19-/m0/s1

InChI Key

WXVSPYOOFCCEII-KXBFYZLASA-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
Erythrina abyssinica	Plant	KNApSAcK
Erythrina atitlanensis	Plant	KNApSAcK
Erythrina bidwillii	LOTUS Database	35616633
Erythrina cochleata	LOTUS Database	35616633
Erythrina crista-galli	Plant	KNApSAcK
Erythrina flabelliformis	Plant	KNApSAcK
Erythrina fusca	Plant	KNApSAcK
Erythrina goldmanii	Plant	KNApSAcK
Erythrina guatemalensis	Plant	KNApSAcK
Erythrina herbacea	Plant	KNApSAcK
Erythrina latissima	Plant	KNApSAcK
Erythrina lysistemon	Plant	KNApSAcK
Erythrina macrophylla	Plant	KNApSAcK
Erythrina oliviae	Plant	KNApSAcK
Erythrina poeppigiana	Plant	KNApSAcK
Erythrina senegalensis	Plant	KNApSAcK
Erythrina steyermarkii	Plant	KNApSAcK
Erythrina suberosa	Plant	KNApSAcK
Erythrina tajumulcensis	Plant	KNApSAcK
Erythrina variegata	LOTUS Database	35616633
Erythrina velutina	LOTUS Database	35616633
Erythrina verna	Plant	KNApSAcK
Erythrina zeyheri	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as erythrinanes. These are erythrina alkaloids possessing either a 6-5-6-6-membered indoloisoquinoline core or a derivative thereof.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Erythrina alkaloids

Sub Class

Erythrinanes

Direct Parent

Erythrinanes

Alternative Parents

Substituents

Erythrinane skeleton
Tetrahydroisoquinoline
Indole or derivatives
Anisole
Alkyl aryl ether
Aralkylamine
Benzenoid
Pyrroline
Tertiary aliphatic amine
Tertiary amine
Organoheterocyclic compound
Ether
Dialkyl ether
Azacycle
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

alkaloid (CHEBI:4838 )
Isoquinoline alkaloids (C09423 )

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	2.79	ALOGPS
logP	2.06	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Basic)	9.06	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	30.93 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	92.44 m³·mol⁻¹	ChemAxon
Polarizability	34.66 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon