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Showing NP-Card for Melinonine F (NP0076849)

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Record Information
Version2.0
Created at2022-04-28 22:02:33 UTC
Updated at2022-04-28 22:02:33 UTC
NP-MRD IDNP0076849
Secondary Accession NumbersNone
Natural Product Identification
Common NameMelinonine F
Description Melinonine F is found in Strychnos mellodora.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0076849 (Melinonine F)


  Mrv1652304292200022D          

 15 17  0  0  0  0            999 V2000
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  1  5  4  0  0  0  0
  4  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  3  9  4  0  0  0  0
  7 10  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
  1 15  4  0  0  0  0
M  STY  1   1 DAT
M  SAL   1  1   5
M  SDT   1 MRV_IMPLICIT_H                                        
M  SDD   1     0.0000    0.0000    DR    ALL  0       0  
M  SED   1 IMPL_H1
M  END
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3D MOL for NP0076849 (Melinonine F)

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3D SDF for NP0076849 (Melinonine F)

  Mrv1652304292200022D          

 15 17  0  0  0  0            999 V2000
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  1  5  4  0  0  0  0
  4  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  3  9  4  0  0  0  0
  7 10  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
  1 15  4  0  0  0  0
M  STY  1   1 DAT
M  SAL   1  1   5
M  SDT   1 MRV_IMPLICIT_H                                        
M  SDD   1     0.0000    0.0000    DR    ALL  0       0  
M  SED   1 IMPL_H1
M  END
> <DATABASE_ID>
NP0076849

> <DATABASE_NAME>
NP-MRD

> <SMILES>
Cc1n(C)ccc2c1[nH]c1ccccc21

> <INCHI_IDENTIFIER>
InChI=1S/C13H13N2/c1-9-13-11(7-8-15(9)2)10-5-3-4-6-12(10)14-13/h3-8,14H,1-2H3

> <INCHI_KEY>
NZXMFWQVZSPTSK-UHFFFAOYSA-N

> <FORMULA>
C13H13N2

> <MOLECULAR_WEIGHT>
197.261

> <EXACT_MASS>
197.107873427

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
22.86977237099561

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2-dimethylpyrido[3,4-b]indole

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
2.9228814933333327

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.315568755831062

> <JCHEM_POLAR_SURFACE_AREA>
20.72

> <JCHEM_REFRACTIVITY>
62.62040000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-dimethylpyrido[3,4-b]indole

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0076849 (Melinonine F)
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PDB for NP0076849 (Melinonine F)
HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       4.856  -0.374   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.380   1.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.840   1.090   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.364  -0.374   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       3.610  -1.280   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       0.858  -0.695   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -0.173   0.450   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       0.303   1.914   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.810   2.235   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.679   0.130   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.382  -2.159   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.410   2.235   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.917   1.914   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.393   0.450   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.362  -0.695   0.000  0.00  0.00           C+0
CONECT    1    2    5   15                                                  
CONECT    2    1    3   12                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7   11                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    3                                                       
CONECT   10    7                                                            
CONECT   11    6                                                            
CONECT   12    2   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    1                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   34    0
END

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3D PDB for NP0076849 (Melinonine F)
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SMILES for NP0076849 (Melinonine F)
Cc1n(C)ccc2c1[nH]c1ccccc21
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INCHI for NP0076849 (Melinonine F)
InChI=1S/C13H13N2/c1-9-13-11(7-8-15(9)2)10-5-3-4-6-12(10)14-13/h3-8,14H,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC13H13N2
Average Mass197.2610 Da
Monoisotopic Mass197.10787 Da
IUPAC Name1,2-dimethylpyrido[3,4-b]indole
Traditional Name1,2-dimethylpyrido[3,4-b]indole
CAS Registry NumberNot Available
SMILES
Cc1n(C)ccc2c1[nH]c1ccccc21
InChI Identifier
InChI=1S/C13H13N2/c1-9-13-11(7-8-15(9)2)10-5-3-4-6-12(10)14-13/h3-8,14H,1-2H3
InChI KeyNZXMFWQVZSPTSK-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Strychnos mellodoraPlant
Chemical Taxonomy
ClassificationNot classified
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
logP3.47ALOGPS
logP2.92ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)14.32ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.72 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity62.62 m³·mol⁻¹ChemAxon
Polarizability22.87 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available