NP-MRD: Showing NP-Card for 1-(4,8-dimethoxy-1-methyl-2-oxoquinolin-3-yl)-3-methylbut-3-en-2-yl hexadecanoate (NP0316916)

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Record Information

Version

2.0

Created at

2022-09-11 16:25:41 UTC

Updated at

2022-09-11 16:25:41 UTC

NP-MRD ID

NP0316916

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-(4,8-dimethoxy-1-methyl-2-oxoquinolin-3-yl)-3-methylbut-3-en-2-yl hexadecanoate

Description

AC1NSU8E belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group. AC1NSU8E is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251506412D          

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M  END

     RDKit          3D

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M  END


  Mrv1533004251506412D          

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    1.3535   -1.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2589   -0.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5018   -0.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1607   -0.5081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9177   -0.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4071    0.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3499    1.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4446    1.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2179    2.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749    2.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6374    2.6062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5428    3.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696    1.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8267    0.9671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4891    1.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9213    0.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6784   -0.1802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7857   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5428   -2.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1232   -2.9667    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  2  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 21 35  1  0  0  0  0
 35 36  2  0  0  0  0
 19 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0316916

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC(CC1=C(OC)C2=CC=CC(OC)=C2N(C)C1=O)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C33H51NO5/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-30(35)39-29(25(2)3)24-27-32(38-6)26-21-20-22-28(37-5)31(26)34(4)33(27)36/h20-22,29H,2,7-19,23-24H2,1,3-6H3

> <INCHI_KEY>
PIQGWMHSWPDBQZ-UHFFFAOYSA-N

> <FORMULA>
C33H51NO5

> <MOLECULAR_WEIGHT>
541.773

> <EXACT_MASS>
541.376723746

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
66.27769047854879

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4,8-dimethoxy-1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)-3-methylbut-3-en-2-yl hexadecanoate

> <ALOGPS_LOGP>
7.82

> <JCHEM_LOGP>
8.021690240000002

> <ALOGPS_LOGS>
-6.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7867508681132279

> <JCHEM_POLAR_SURFACE_AREA>
65.07000000000001

> <JCHEM_REFRACTIVITY>
159.0949

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.22e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4,8-dimethoxy-1-methyl-2-oxoquinolin-3-yl)-3-methylbut-3-en-2-yl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0     -21.321  -4.926   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -19.908  -5.538   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -18.672  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -17.258  -5.232   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -16.022  -4.314   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -14.609  -4.926   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.372  -4.008   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -11.959  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.722  -3.702   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.309  -4.314   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.073  -3.396   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.659  -4.008   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.423  -3.090   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.010  -3.702   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.773  -2.784   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.360  -3.396   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.183  -4.926   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -0.123  -2.478   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.290  -3.090   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.527  -2.172   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.350  -0.642   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.937  -0.030   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.300  -0.948   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.713  -0.336   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.760   1.499   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.653   2.111   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.830   3.641   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.407   4.559   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.820   3.947   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.056   4.865   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.880   6.395   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.997   2.417   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       3.410   1.805   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       4.646   2.723   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.586   0.275   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.000  -0.336   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.467  -4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.880  -5.232   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.230  -5.538   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                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   37                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   35                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26   32                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   25   33                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   21   36                                                  
CONECT   36   35                                                            
CONECT   37   19   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   80    0
END

View in JSmol

Synonyms

Value	Source
Acutifolin palmitic acid	Generator

Chemical Formula

C₃₃H₅₁NO₅

Average Mass

541.7730 Da

Monoisotopic Mass

541.37672 Da

IUPAC Name

1-(4,8-dimethoxy-1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)-3-methylbut-3-en-2-yl hexadecanoate

Traditional Name

1-(4,8-dimethoxy-1-methyl-2-oxoquinolin-3-yl)-3-methylbut-3-en-2-yl hexadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)OC(CC1=C(OC)C2=CC=CC(OC)=C2N(C)C1=O)C(C)=C

InChI Identifier

InChI=1S/C33H51NO5/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-30(35)39-29(25(2)3)24-27-32(38-6)26-21-20-22-28(37-5)31(26)34(4)33(27)36/h20-22,29H,2,7-19,23-24H2,1,3-6H3

InChI Key

PIQGWMHSWPDBQZ-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 hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Quinolones and derivatives

Direct Parent

Hydroquinolones

Alternative Parents

Substituents

Dihydroquinolone
Dihydroquinoline
Anisole
Phenol ether
Alkyl aryl ether
Fatty acid ester
Pyridinone
Fatty acyl
Benzenoid
Pyridine
Heteroaromatic compound
Vinylogous ester
Carboxylic acid ester
Lactam
Carboxylic acid derivative
Ether
Azacycle
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
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
logP	7.82	ALOGPS
logP	8.02	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Basic)	-0.79	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	65.07 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	159.09 m³·mol⁻¹	ChemAxon
Polarizability	66.28 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	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

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

5316387

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-(4,8-dimethoxy-1-methyl-2-oxoquinolin-3-yl)-3-methylbut-3-en-2-yl hexadecanoate (NP0316916)

MOL for NP0316916 (1-(4,8-dimethoxy-1-methyl-2-oxoquinolin-3-yl)-3-methylbut-3-en-2-yl hexadecanoate)

3D MOL for NP0316916 (1-(4,8-dimethoxy-1-methyl-2-oxoquinolin-3-yl)-3-methylbut-3-en-2-yl hexadecanoate)

3D SDF for NP0316916 (1-(4,8-dimethoxy-1-methyl-2-oxoquinolin-3-yl)-3-methylbut-3-en-2-yl hexadecanoate)

3D-SDF for NP0316916 (1-(4,8-dimethoxy-1-methyl-2-oxoquinolin-3-yl)-3-methylbut-3-en-2-yl hexadecanoate)

PDB for NP0316916 (1-(4,8-dimethoxy-1-methyl-2-oxoquinolin-3-yl)-3-methylbut-3-en-2-yl hexadecanoate)

3D PDB for NP0316916 (1-(4,8-dimethoxy-1-methyl-2-oxoquinolin-3-yl)-3-methylbut-3-en-2-yl hexadecanoate)

SMILES for NP0316916 (1-(4,8-dimethoxy-1-methyl-2-oxoquinolin-3-yl)-3-methylbut-3-en-2-yl hexadecanoate)

INCHI for NP0316916 (1-(4,8-dimethoxy-1-methyl-2-oxoquinolin-3-yl)-3-methylbut-3-en-2-yl hexadecanoate)

Structure for NP0316916 (1-(4,8-dimethoxy-1-methyl-2-oxoquinolin-3-yl)-3-methylbut-3-en-2-yl hexadecanoate)

3D Structure for NP0316916 (1-(4,8-dimethoxy-1-methyl-2-oxoquinolin-3-yl)-3-methylbut-3-en-2-yl hexadecanoate)