NP-MRD: Showing NP-Card for Quinoline-2-methanol acetate (NP0023935)

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Record Information

Version

2.0

Created at

2021-01-06 08:57:26 UTC

Updated at

2021-07-15 17:43:05 UTC

NP-MRD ID

NP0023935

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Quinoline-2-methanol acetate

Provided By

NPAtlas

Description

Quinoline-2-methanol acetate is found in Kitasatoa griseophaeus PO-1227 and Streptomyces. Quinoline-2-methanol acetate was first documented in 1976 (PMID: 993116). Based on a literature review very few articles have been published on (quinolin-2-yl)methyl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242121043D          

 26 27  0  0  0  0            999 V2000
    4.6460    0.0816    0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737    0.0220   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7991   -1.0925   -0.2276 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8031    1.1159   -0.7031 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6222    1.0896   -1.4319 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4393    0.6347   -0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4691    0.4746    0.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430    0.0464    1.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8106   -0.2279    0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9360   -0.6574    1.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0737   -0.9157    0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0970   -0.7535   -0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9938   -0.3314   -1.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8254   -0.0623   -0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7165    0.3576   -1.2839 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -0.6907    0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4796   -0.1706    1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1442    1.0565    0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3688    2.1196   -1.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6998    0.4786   -2.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3675    0.6818    1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6531   -0.0885    2.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8802   -0.7716    2.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9799   -1.2539    1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9992   -0.9573   -1.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9528   -0.1857   -2.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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
 11 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  6  1  0  0  0  0
 14  9  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END


  Mrv1652306242121043D          

 26 27  0  0  0  0            999 V2000
    4.6460    0.0816    0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737    0.0220   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7991   -1.0925   -0.2276 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8031    1.1159   -0.7031 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6222    1.0896   -1.4319 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4393    0.6347   -0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4691    0.4746    0.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430    0.0464    1.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8106   -0.2279    0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9360   -0.6574    1.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0737   -0.9157    0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0970   -0.7535   -0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9938   -0.3314   -1.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8254   -0.0623   -0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7165    0.3576   -1.2839 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488   -0.6907    0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4796   -0.1706    1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1442    1.0565    0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3688    2.1196   -1.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6998    0.4786   -2.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3675    0.6818    1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6531   -0.0885    2.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8802   -0.7716    2.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9799   -1.2539    1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9992   -0.9573   -1.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9528   -0.1857   -2.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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
 11 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  6  1  0  0  0  0
 14  9  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023935

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C2=NC(=C([H])C([H])=C2C([H])=C1[H])C([H])([H])OC(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C12H11NO2/c1-9(14)15-8-11-7-6-10-4-2-3-5-12(10)13-11/h2-7H,8H2,1H3

> <INCHI_KEY>
DNRJGKANFCXPLY-UHFFFAOYSA-N

> <FORMULA>
C12H11NO2

> <MOLECULAR_WEIGHT>
201.225

> <EXACT_MASS>
201.078978598

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
21.380241272959125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(quinolin-2-yl)methyl acetate

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
1.8861480046666665

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.1688049764286776

> <JCHEM_POLAR_SURFACE_AREA>
39.19

> <JCHEM_REFRACTIVITY>
55.42450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quinolin-2-ylmethyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       4.646   0.082   0.670  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.374   0.022  -0.111  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.799  -1.093  -0.228  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.803   1.116  -0.703  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.622   1.090  -1.432  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.439   0.635  -0.658  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.469   0.475   0.710  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.643   0.046   1.413  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.811  -0.228   0.735  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.936  -0.657   1.415  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.074  -0.916   0.681  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.097  -0.754  -0.687  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.994  -0.331  -1.363  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.825  -0.062  -0.640  0.00  0.00           C+0
HETATM   15  N   UNK     0      -0.717   0.358  -1.284  0.00  0.00           N+0
HETATM   16  H   UNK     0       5.349  -0.691   0.265  0.00  0.00           H+0
HETATM   17  H   UNK     0       4.480  -0.171   1.741  0.00  0.00           H+0
HETATM   18  H   UNK     0       5.144   1.056   0.562  0.00  0.00           H+0
HETATM   19  H   UNK     0       1.369   2.120  -1.797  0.00  0.00           H+0
HETATM   20  H   UNK     0       1.700   0.479  -2.374  0.00  0.00           H+0
HETATM   21  H   UNK     0       1.367   0.682   1.285  0.00  0.00           H+0
HETATM   22  H   UNK     0      -0.653  -0.089   2.478  0.00  0.00           H+0
HETATM   23  H   UNK     0      -2.880  -0.772   2.476  0.00  0.00           H+0
HETATM   24  H   UNK     0      -4.980  -1.254   1.167  0.00  0.00           H+0
HETATM   25  H   UNK     0      -4.999  -0.957  -1.277  0.00  0.00           H+0
HETATM   26  H   UNK     0      -2.953  -0.186  -2.438  0.00  0.00           H+0
CONECT    1    2   16   17   18                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   19   20                                             
CONECT    6    5    7   15                                                  
CONECT    7    6    8   21                                                  
CONECT    8    7    9   22                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11   23                                                  
CONECT   11   10   12   24                                                  
CONECT   12   11   13   25                                                  
CONECT   13   12   14   26                                                  
CONECT   14   13   15    9                                                  
CONECT   15   14    6                                                       
CONECT   16    1                                                            
CONECT   17    1                                                            
CONECT   18    1                                                            
CONECT   19    5                                                            
CONECT   20    5                                                            
CONECT   21    7                                                            
CONECT   22    8                                                            
CONECT   23   10                                                            
CONECT   24   11                                                            
CONECT   25   12                                                            
CONECT   26   13                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(Quinolin-2-yl)methyl acetic acid	Generator
Quinolin-2-ylmethyl acetic acid	Generator

Chemical Formula

C₁₂H₁₁NO₂

Average Mass

201.2250 Da

Monoisotopic Mass

201.07898 Da

IUPAC Name

(quinolin-2-yl)methyl acetate

Traditional Name

quinolin-2-ylmethyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OCC1=NC2=CC=CC=C2C=C1

InChI Identifier

InChI=1S/C12H11NO2/c1-9(14)15-8-11-7-6-10-4-2-3-5-12(10)13-11/h2-7H,8H2,1H3

InChI Key

DNRJGKANFCXPLY-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Kitasatoa griseophaeus PO-1227	-	KNApSAcK
Streptomyces	NPAtlas	993116

Chemical Taxonomy

Classification

Not classified

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	2.58	ALOGPS
logP	1.89	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Basic)	3.17	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	3	ChemAxon
Refractivity	55.42 m³·mol⁻¹	ChemAxon
Polarizability	21.38 Å³	ChemAxon
Number of Rings	2	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

NPAtlas ID

NPA021437

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00018100

Chemspider ID

240336

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Omura S, Iwai Y, Suzuki Y, Awaya J, Konda Y: Production of quinoline-2-methanol and quinoline-2-methanol acetate by a new species of Kitasatoa Kitasato griseophaeus. J Antibiot (Tokyo). 1976 Aug;29(8):797-803. doi: 10.7164/antibiotics.29.797. [PubMed:993116 ]

Showing NP-Card for Quinoline-2-methanol acetate (NP0023935)

MOL for NP0023935 (Quinoline-2-methanol acetate)

3D MOL for NP0023935 (Quinoline-2-methanol acetate)

3D SDF for NP0023935 (Quinoline-2-methanol acetate)

3D-SDF for NP0023935 (Quinoline-2-methanol acetate)

PDB for NP0023935 (Quinoline-2-methanol acetate)

3D PDB for NP0023935 (Quinoline-2-methanol acetate)

SMILES for NP0023935 (Quinoline-2-methanol acetate)

INCHI for NP0023935 (Quinoline-2-methanol acetate)

Structure for NP0023935 (Quinoline-2-methanol acetate)

3D Structure for NP0023935 (Quinoline-2-methanol acetate)