NP-MRD: Showing NP-Card for 4-methoxy-2-methyl-1,2,3,4-tetrahydroquinoline-8-carboxylic acid (NP0240596)

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Record Information

Version

2.0

Created at

2022-09-07 00:27:28 UTC

Updated at

2022-09-07 00:27:28 UTC

NP-MRD ID

NP0240596

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-methoxy-2-methyl-1,2,3,4-tetrahydroquinoline-8-carboxylic acid

Description

SCHEMBL17866733 belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions. 4-methoxy-2-methyl-1,2,3,4-tetrahydroquinoline-8-carboxylic acid is found in Janibacter limosus. Based on a literature review very few articles have been published on SCHEMBL17866733.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.3095   -1.4336    0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2707   -0.5523    0.4891 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897   -0.4524   -0.5774 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4705    0.9265   -1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4653    1.9075   -0.6448 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1333    3.0285    0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5590    1.3426    0.1766 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9642   -0.0130    0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2486   -0.4005    0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3008    0.5296    0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1464    1.7665    0.8385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5866    0.0629    1.0734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5777   -1.7557    0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6211   -2.6638   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3306   -2.2465   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0362   -0.9145   -0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365   -1.1529   -0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9138   -2.4506    0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9834   -1.3677    1.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7913   -1.1533   -1.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3817    0.8913   -2.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774    1.3531   -0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0504    2.4466   -1.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5780    2.5476    1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8692    3.5808   -0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2937    3.6741    0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0352    1.9532    0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7552   -0.6556    1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5928   -2.0671    0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8989   -3.7079   -0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3674   -3.0232   -0.5996 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
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 10  1  0
 10 12  1  0
 10 11  2  0
 16  3  1  0
 16  8  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  6
  4 21  1  0
  4 22  1  0
  5 23  1  6
  6 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 12 28  1  0
M  END


  Mrv1652309072202272D          

 16 17  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   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  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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  8 16  1  0  0  0  0
  3 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0240596

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CC(C)NC2=C(C=CC=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H15NO3/c1-7-6-10(16-2)8-4-3-5-9(12(14)15)11(8)13-7/h3-5,7,10,13H,6H2,1-2H3,(H,14,15)

> <INCHI_KEY>
IPTOSMSQJARNQN-UHFFFAOYSA-N

> <FORMULA>
C12H15NO3

> <MOLECULAR_WEIGHT>
221.256

> <EXACT_MASS>
221.105193347

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
23.121759646295846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methoxy-2-methyl-1,2,3,4-tetrahydroquinoline-8-carboxylic acid

> <JCHEM_LOGP>
1.9941604779999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.907083208503884

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.596084255310773

> <JCHEM_PKA_STRONGEST_BASIC>
1.3339051664671628

> <JCHEM_POLAR_SURFACE_AREA>
58.56

> <JCHEM_REFRACTIVITY>
62.06050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-methoxy-2-methyl-1,2,3,4-tetrahydroquinoline-8-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   16                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   16                                                  
CONECT    9    8   10   13                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    9   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15    8    3                                                  
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₂H₁₅NO₃

Average Mass

221.2560 Da

Monoisotopic Mass

221.10519 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1CC(C)NC2=C(C=CC=C12)C(O)=O

InChI Identifier

InChI=1S/C12H15NO3/c1-7-6-10(16-2)8-4-3-5-9(12(14)15)11(8)13-7/h3-5,7,10,13H,6H2,1-2H3,(H,14,15)

InChI Key

IPTOSMSQJARNQN-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

Species Name	Source	Reference
Janibacter limosus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Quinoline carboxylic acids

Direct Parent

Quinoline carboxylic acids

Alternative Parents

Substituents

Quinoline-8-carboxylic acid
Tetrahydroquinoline
Secondary aliphatic/aromatic amine
Aralkylamine
Benzenoid
Vinylogous amide
Amino acid or derivatives
Amino acid
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Secondary amine
Azacycle
Organic oxygen compound
Amine
Organonitrogen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73837769

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-methoxy-2-methyl-1,2,3,4-tetrahydroquinoline-8-carboxylic acid (NP0240596)

MOL for NP0240596 (4-methoxy-2-methyl-1,2,3,4-tetrahydroquinoline-8-carboxylic acid)

3D MOL for NP0240596 (4-methoxy-2-methyl-1,2,3,4-tetrahydroquinoline-8-carboxylic acid)

3D SDF for NP0240596 (4-methoxy-2-methyl-1,2,3,4-tetrahydroquinoline-8-carboxylic acid)

3D-SDF for NP0240596 (4-methoxy-2-methyl-1,2,3,4-tetrahydroquinoline-8-carboxylic acid)

PDB for NP0240596 (4-methoxy-2-methyl-1,2,3,4-tetrahydroquinoline-8-carboxylic acid)

3D PDB for NP0240596 (4-methoxy-2-methyl-1,2,3,4-tetrahydroquinoline-8-carboxylic acid)

SMILES for NP0240596 (4-methoxy-2-methyl-1,2,3,4-tetrahydroquinoline-8-carboxylic acid)

INCHI for NP0240596 (4-methoxy-2-methyl-1,2,3,4-tetrahydroquinoline-8-carboxylic acid)

Structure for NP0240596 (4-methoxy-2-methyl-1,2,3,4-tetrahydroquinoline-8-carboxylic acid)

3D Structure for NP0240596 (4-methoxy-2-methyl-1,2,3,4-tetrahydroquinoline-8-carboxylic acid)