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Showing NP-Card for Lepidiline A (NP0079980)

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Record Information
Version2.0
Created at2022-04-29 01:02:21 UTC
Updated at2022-04-29 01:02:21 UTC
NP-MRD IDNP0079980
Secondary Accession NumbersNone
Natural Product Identification
Common NameLepidiline A
Description Lepidiline A is found in Lepidium meyenii .
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0079980 (Lepidiline A)


  Mrv1652304292203022D          

 21 23  0  0  0  0            999 V2000
    2.0367   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -2.5687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.7840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430    0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701    0.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547    0.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262   -0.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   -3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0835   -4.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7479   -5.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275   -5.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425   -4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -4.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -0.4741    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  3 13  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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
  2 20  1  0  0  0  0
  1 21  1  0  0  0  0
M  END
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3D MOL for NP0079980 (Lepidiline A)

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3D SDF for NP0079980 (Lepidiline A)

  Mrv1652304292203022D          

 21 23  0  0  0  0            999 V2000
    2.0367   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -2.5687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.7840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430    0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701    0.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547    0.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262   -0.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   -3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0835   -4.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7479   -5.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275   -5.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425   -4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -4.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -0.4741    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  3 13  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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
  2 20  1  0  0  0  0
  1 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0079980

> <DATABASE_NAME>
NP-MRD

> <SMILES>
Cc1c(C)n(CC2=CC=CC=C2)cn1CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N2/c1-16-17(2)21(14-19-11-7-4-8-12-19)15-20(16)13-18-9-5-3-6-10-18/h3-12,15H,13-14H2,1-2H3

> <INCHI_KEY>
PARLDQBXIBSEKW-UHFFFAOYSA-N

> <FORMULA>
C19H21N2

> <MOLECULAR_WEIGHT>
277.391

> <EXACT_MASS>
277.170473684

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
32.396812482977985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dibenzyl-4,5-dimethylimidazole

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
5.171667687333334

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
9.86

> <JCHEM_REFRACTIVITY>
88.37730000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dibenzyl-4,5-dimethylimidazole

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0079980 (Lepidiline A)
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PDB for NP0079980 (Lepidiline A)
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       3.802  -2.425   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.048  -3.330   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       4.572  -4.795   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       3.032  -4.795   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.556  -3.330   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.091  -2.854   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.771  -1.348   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.693  -0.872   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.014   0.634   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.131   1.665   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.595   1.189   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.916  -0.317   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.477  -6.041   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.851  -7.448   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.756  -8.693   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.129 -10.100   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.598 -10.261   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.693  -9.015   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.319  -7.609   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.512  -2.854   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.802  -0.885   0.000  0.00  0.00           C+0
CONECT    1    2    5   21                                                  
CONECT    2    1    3   20                                                  
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    1    6                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13    3   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20    2                                                            
CONECT   21    1                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

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3D PDB for NP0079980 (Lepidiline A)
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SMILES for NP0079980 (Lepidiline A)
Cc1c(C)n(CC2=CC=CC=C2)cn1CC1=CC=CC=C1
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INCHI for NP0079980 (Lepidiline A)
InChI=1S/C19H21N2/c1-16-17(2)21(14-19-11-7-4-8-12-19)15-20(16)13-18-9-5-3-6-10-18/h3-12,15H,13-14H2,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC19H21N2
Average Mass277.3910 Da
Monoisotopic Mass277.17047 Da
IUPAC Name1,3-dibenzyl-4,5-dimethylimidazole
Traditional Name1,3-dibenzyl-4,5-dimethylimidazole
CAS Registry NumberNot Available
SMILES
Cc1c(C)n(CC2=CC=CC=C2)cn1CC1=CC=CC=C1
InChI Identifier
InChI=1S/C19H21N2/c1-16-17(2)21(14-19-11-7-4-8-12-19)15-20(16)13-18-9-5-3-6-10-18/h3-12,15H,13-14H2,1-2H3
InChI KeyPARLDQBXIBSEKW-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Lepidium meyeniiPlant
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
logP3.63ALOGPS
logP5.17ChemAxon
logS-3.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.86 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity88.38 m³·mol⁻¹ChemAxon
Polarizability32.4 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available