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Showing NP-Card for 3-[(4as)-4-hydroxy-2-imino-6-oxo-4a,5-dihydro-1h-pteridin-7-ylidene]-2-iminopropanoic acid (NP0266009)

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Record Information
Version2.0
Created at2022-09-08 10:12:15 UTC
Updated at2022-09-08 10:12:16 UTC
NP-MRD IDNP0266009
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-[(4as)-4-hydroxy-2-imino-6-oxo-4a,5-dihydro-1h-pteridin-7-ylidene]-2-iminopropanoic acid
Description3-[(4AS)-4-hydroxy-2-imino-6-oxo-1,2,4a,5,6,7-hexahydropteridin-7-ylidene]-2-iminopropanoic acid belongs to the class of organic compounds known as pterins and derivatives. These are polycyclic aromatic compounds containing a pterin moiety, which consist of a pteridine ring bearing a ketone and an amine group to form 2-aminopteridin-4(3H)-one. 3-[(4as)-4-hydroxy-2-imino-6-oxo-4a,5-dihydro-1h-pteridin-7-ylidene]-2-iminopropanoic acid is found in Ephestia kuehniella. Based on a literature review very few articles have been published on 3-[(4aS)-4-hydroxy-2-imino-6-oxo-1,2,4a,5,6,7-hexahydropteridin-7-ylidene]-2-iminopropanoic acid.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0266009 (3-[(4as)-4-hydroxy-2-imino-6-oxo-4a,5-dihydro-1h-pteridin-7-ylidene]-2-iminopropanoic acid)


  Mrv1652309082212122D          

 19 20  0  0  1  0            999 V2000
    0.0000   -1.6500    0.0000 N   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
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   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
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  2  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 19  1  0  0  0  0
M  END
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3D MOL for NP0266009 (3-[(4as)-4-hydroxy-2-imino-6-oxo-4a,5-dihydro-1h-pteridin-7-ylidene]-2-iminopropanoic acid)

     RDKit          3D

 27 28  0  0  0  0  0  0  0  0999 V2000
   -4.6604   -0.0335    2.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7913    0.1891    1.8700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8033    0.2030    1.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9378    0.5006   -0.3284 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9836    0.4818   -1.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3082    0.8441   -2.5130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6544    0.0696   -0.8213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5406    0.4010   -1.6005 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7904    0.1384   -1.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428    0.2053   -1.8971 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9999   -0.1854    0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306   -0.4272    0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5147   -0.5191    0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2092   -0.8470    1.8526 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519   -0.9822    2.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661   -0.3800   -0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7401   -0.5736   -0.0588 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3328   -0.0742   -1.6790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2291   -0.2370    1.0950 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4178   -0.0469    0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5172   -0.0946    1.5196 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3159    1.8266   -2.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7371   -1.1233   -1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6161    0.8267   -2.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604   -0.6504    2.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4164    0.8444   -2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3424   -0.3562    2.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 16  1  0
 16 17  2  0
 16 13  1  0
 13 14  2  0
 13 12  1  0
 12 11  2  0
 11 19  1  0
 19 20  2  0
 20 21  1  0
 21  3  1  0
  3  2  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  7 20  1  0
 18 26  1  0
 14 15  1  0
 12 25  1  0
 21 27  1  0
  2  1  1  0
  6 22  1  0
  7 23  1  6
  8 24  1  0
M  END
Download

3D SDF for NP0266009 (3-[(4as)-4-hydroxy-2-imino-6-oxo-4a,5-dihydro-1h-pteridin-7-ylidene]-2-iminopropanoic acid)


  Mrv1652309082212122D          

 19 20  0  0  1  0            999 V2000
    0.0000   -1.6500    0.0000 N   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
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   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
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  2  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0266009

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)C(=N)C=C1N=C2NC(=N)N=C(O)[C@H]2NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H8N6O4/c10-2(8(18)19)1-3-6(16)13-4-5(12-3)14-9(11)15-7(4)17/h1,4,10H,(H,13,16)(H,18,19)(H3,11,12,14,15,17)/t4-/m0/s1

> <INCHI_KEY>
XOFZXRMASXKGBM-BYPYZUCNSA-N

> <FORMULA>
C9H8N6O4

> <MOLECULAR_WEIGHT>
264.201

> <EXACT_MASS>
264.060702762

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
23.049632612728225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(4aS)-4-hydroxy-2-imino-6-oxo-1,2,4a,5,6,7-hexahydropteridin-7-ylidene]-2-iminopropanoic acid

> <JCHEM_LOGP>
-3.1760349936587366

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.39541859649139

> <JCHEM_PKA_STRONGEST_ACIDIC>
-10.056080504587726

> <JCHEM_PKA_STRONGEST_BASIC>
14.89201738945147

> <JCHEM_POLAR_SURFACE_AREA>
171.07999999999996

> <JCHEM_REFRACTIVITY>
81.84919999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[(4aS)-4-hydroxy-2-imino-6-oxo-4a,5-dihydro-1H-pteridin-7-ylidene]-2-iminopropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0266009 (3-[(4as)-4-hydroxy-2-imino-6-oxo-4a,5-dihydro-1h-pteridin-7-ylidene]-2-iminopropanoic acid)

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PDB for NP0266009 (3-[(4as)-4-hydroxy-2-imino-6-oxo-4a,5-dihydro-1h-pteridin-7-ylidene]-2-iminopropanoic acid)
HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       5.335   0.000   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       9.336  -0.770   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       5.335  -3.080   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   18                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   10   18                                                       
CONECT   18   17    6   19                                                  
CONECT   19   18    2                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

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3D PDB for NP0266009 (3-[(4as)-4-hydroxy-2-imino-6-oxo-4a,5-dihydro-1h-pteridin-7-ylidene]-2-iminopropanoic acid)
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SMILES for NP0266009 (3-[(4as)-4-hydroxy-2-imino-6-oxo-4a,5-dihydro-1h-pteridin-7-ylidene]-2-iminopropanoic acid)
OC(=O)C(=N)C=C1N=C2NC(=N)N=C(O)[C@H]2NC1=O
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INCHI for NP0266009 (3-[(4as)-4-hydroxy-2-imino-6-oxo-4a,5-dihydro-1h-pteridin-7-ylidene]-2-iminopropanoic acid)
InChI=1S/C9H8N6O4/c10-2(8(18)19)1-3-6(16)13-4-5(12-3)14-9(11)15-7(4)17/h1,4,10H,(H,13,16)(H,18,19)(H3,11,12,14,15,17)/t4-/m0/s1
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Synonyms
ValueSource
3-[(4AS)-4-hydroxy-2-imino-6-oxo-1,2,4a,5,6,7-hexahydropteridin-7-ylidene]-2-iminopropanoateGenerator
Chemical FormulaC9H8N6O4
Average Mass264.2010 Da
Monoisotopic Mass264.06070 Da
IUPAC Name3-[(4aS)-4-hydroxy-2-imino-6-oxo-1,2,4a,5,6,7-hexahydropteridin-7-ylidene]-2-iminopropanoic acid
Traditional Name3-[(4aS)-4-hydroxy-2-imino-6-oxo-4a,5-dihydro-1H-pteridin-7-ylidene]-2-iminopropanoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C(=N)C=C1N=C2NC(=N)N=C(O)[C@H]2NC1=O
InChI Identifier
InChI=1S/C9H8N6O4/c10-2(8(18)19)1-3-6(16)13-4-5(12-3)14-9(11)15-7(4)17/h1,4,10H,(H,13,16)(H,18,19)(H3,11,12,14,15,17)/t4-/m0/s1
InChI KeyXOFZXRMASXKGBM-BYPYZUCNSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Ephestia kuehniellaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pterins and derivatives. These are polycyclic aromatic compounds containing a pterin moiety, which consist of a pteridine ring bearing a ketone and an amine group to form 2-aminopteridin-4(3H)-one.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPteridines and derivatives  
Sub ClassPterins and derivatives  
Direct ParentPterins and derivatives  
Alternative Parents
Substituents
  • Pterin
    • 

  • Alpha-amino acid or derivatives
    • 

  • Imidolactam
    • 

  • 1,2,5,6-tetrahydropyrimidine
    • 

  • Hydropyrimidine
    • 

  • Secondary carboxylic acid amide
    • 

  • Lactam
    • 

  • Ketimine
    • 

  • Carboxamide group
    • 

  • Azacycle
    • 

  • Organic 1,3-dipolar compound
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Carboximidamide
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid amidine
    • 

  • Amidine
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Imine
    • 

  • Carbonyl group
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-3.2ChemAxon
pKa (Strongest Acidic)-10ChemAxon
pKa (Strongest Basic)14.89ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area171.08 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity81.85 m³·mol⁻¹ChemAxon
Polarizability23.05 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound163185959  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]