NP-MRD: Showing NP-Card for 2-methylheptyl pyridine-4-carboxylate (NP0205393)

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Record Information

Version

2.0

Created at

2022-09-05 01:17:39 UTC

Updated at

2022-09-05 01:17:39 UTC

NP-MRD ID

NP0205393

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-methylheptyl pyridine-4-carboxylate

Description

SP-201 belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group. 2-methylheptyl pyridine-4-carboxylate was first documented in 2012 (PMID: 23997335). Based on a literature review a small amount of articles have been published on SP-201.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 38 38  0  0  0  0  0  0  0  0999 V2000
   -4.3888    1.4339    1.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9505    0.4034    0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3584   -0.8142    0.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9438   -1.8129   -0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9286   -1.2556   -1.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6560   -0.8101   -0.3554 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0594   -1.9119    0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3423   -0.2914   -1.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4940    0.1023   -0.7273 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6203    0.6238   -1.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5821    0.7440   -2.5732 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7462    0.9918   -0.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8885    1.5151   -1.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9825    1.8718   -0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8711    1.6818    1.0770 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7849    1.1786    1.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7010    0.8260    0.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8784    1.2668    2.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4905    1.3134    1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2371    2.4491    0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2094    0.8801   -0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8003    0.0686   -0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4784   -0.4567    1.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0871   -1.2439    1.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8753   -2.0614   -0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6513   -2.7767    0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6177   -2.0469   -1.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3457   -0.4497   -1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908   -0.0119    0.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1047   -1.5438    0.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3719   -2.0888    1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1729   -2.8319   -0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4804   -1.0127   -2.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1430    0.6433   -1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0053    1.6779   -2.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8846    2.2838   -0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515    1.0494    2.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8313    0.4158    1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  1
  7 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
 13 35  1  0
 14 36  1  0
 16 37  1  0
 17 38  1  0
M  END


  Mrv1652309052203172D          

 17 17  0  0  0  0            999 V2000
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  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
 12 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0205393

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(C)COC(=O)C1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H21NO2/c1-3-4-5-6-12(2)11-17-14(16)13-7-9-15-10-8-13/h7-10,12H,3-6,11H2,1-2H3

> <INCHI_KEY>
SJGJCJLSSXJWOR-UHFFFAOYSA-N

> <FORMULA>
C14H21NO2

> <MOLECULAR_WEIGHT>
235.327

> <EXACT_MASS>
235.15722892

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
27.55639770198285

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methylheptyl pyridine-4-carboxylate

> <JCHEM_LOGP>
3.781628188999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.43103006192082

> <JCHEM_POLAR_SURFACE_AREA>
39.19

> <JCHEM_REFRACTIVITY>
68.07460000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-methylheptyl pyridine-4-carboxylate

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      17.338 -11.550   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

View in JSmol

Synonyms

Value	Source
2-Methylheptyl isonicotinate	MeSH

Chemical Formula

C₁₄H₂₁NO₂

Average Mass

235.3270 Da

Monoisotopic Mass

235.15723 Da

IUPAC Name

2-methylheptyl pyridine-4-carboxylate

Traditional Name

2-methylheptyl pyridine-4-carboxylate

CAS Registry Number

Not Available

SMILES

CCCCCC(C)COC(=O)C1=CC=NC=C1

InChI Identifier

InChI=1S/C14H21NO2/c1-3-4-5-6-12(2)11-17-14(16)13-7-9-15-10-8-13/h7-10,12H,3-6,11H2,1-2H3

InChI Key

SJGJCJLSSXJWOR-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pyridinecarboxylic acids and derivatives

Direct Parent

Pyridinecarboxylic acids

Alternative Parents

Substituents

Pyridine carboxylic acid
Heteroaromatic compound
Carboxylic acid ester
Azacycle
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

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	3.78	ChemAxon
pKa (Strongest Basic)	3.43	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	39.19 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	68.07 m³·mol⁻¹	ChemAxon
Polarizability	27.56 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8031812

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

SP-201

METLIN ID

Not Available

PubChem Compound

9856112

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Singh SP, Bora TC, Bezbaruah RL: Molecular Interaction of Novel Compound 2-Methylheptyl Isonicotinate Produced by Streptomyces sp. 201 with Dihydrodipicolinate Synthase (DHDPS) Enzyme of Mycobacterium tuberculosis for its Antibacterial Activity. Indian J Microbiol. 2012 Sep;52(3):427-32. doi: 10.1007/s12088-012-0252-4. Epub 2012 Feb 5. [PubMed:23997335 ]
LOTUS database [Link]

Showing NP-Card for 2-methylheptyl pyridine-4-carboxylate (NP0205393)

MOL for NP0205393 (2-methylheptyl pyridine-4-carboxylate)

3D MOL for NP0205393 (2-methylheptyl pyridine-4-carboxylate)

3D SDF for NP0205393 (2-methylheptyl pyridine-4-carboxylate)

3D-SDF for NP0205393 (2-methylheptyl pyridine-4-carboxylate)

PDB for NP0205393 (2-methylheptyl pyridine-4-carboxylate)

3D PDB for NP0205393 (2-methylheptyl pyridine-4-carboxylate)

SMILES for NP0205393 (2-methylheptyl pyridine-4-carboxylate)

INCHI for NP0205393 (2-methylheptyl pyridine-4-carboxylate)

Structure for NP0205393 (2-methylheptyl pyridine-4-carboxylate)

3D Structure for NP0205393 (2-methylheptyl pyridine-4-carboxylate)