NP-MRD: Showing NP-Card for 3-methoxy-2-methyl-6-[(11s)-11-{[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dodecyl]-1h-pyridin-4-one (NP0240604)

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Record Information

Version

2.0

Created at

2022-09-07 00:27:59 UTC

Updated at

2022-09-07 00:27:59 UTC

NP-MRD ID

NP0240604

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-methoxy-2-methyl-6-[(11s)-11-{[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dodecyl]-1h-pyridin-4-one

Description

3-Methoxy-2-methyl-6-[(11S)-11-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dodecyl]-1,4-dihydropyridin-4-one belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Based on a literature review very few articles have been published on 3-methoxy-2-methyl-6-[(11S)-11-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dodecyl]-1,4-dihydropyridin-4-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072202282D          

 34 35  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309072202282D          

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 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  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  6  0  0  0
  7 32  2  0  0  0  0
 32 33  1  0  0  0  0
  3 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0240604

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(C)NC(CCCCCCCCCC[C@H](C)O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H43NO8/c1-16(33-25-23(31)22(30)21(29)20(15-27)34-25)12-10-8-6-4-5-7-9-11-13-18-14-19(28)24(32-3)17(2)26-18/h14,16,20-23,25,27,29-31H,4-13,15H2,1-3H3,(H,26,28)/t16-,20-,21-,22+,23-,25-/m0/s1

> <INCHI_KEY>
ZDBUFGVRGISGQK-UHFBLSAPSA-N

> <FORMULA>
C25H43NO8

> <MOLECULAR_WEIGHT>
485.618

> <EXACT_MASS>
485.298867349

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
55.060519822376854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methoxy-2-methyl-6-[(11S)-11-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dodecyl]-1,4-dihydropyridin-4-one

> <JCHEM_LOGP>
2.2766012543333316

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.267687303411366

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.348124450492234

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835402761526

> <JCHEM_POLAR_SURFACE_AREA>
137.71

> <JCHEM_REFRACTIVITY>
130.66700000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-methoxy-2-methyl-6-[(11S)-11-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dodecyl]-1H-pyridin-4-one

> <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       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       5.335 -12.320   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      21.339 -13.860   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      22.673 -14.630   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      24.006 -13.860   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      25.340 -14.630   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      26.674 -13.860   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      26.674 -12.320   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      25.340 -16.170   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      26.674 -16.940   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      24.006 -16.940   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      24.006 -18.480   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      21.339 -16.940   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.334 -14.630   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   33                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   32                                                  
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                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   30                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   21   31                                                  
CONECT   31   30                                                            
CONECT   32    7   33                                                       
CONECT   33   32    3   34                                                  
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₄₃NO₈

Average Mass

485.6180 Da

Monoisotopic Mass

485.29887 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=C(C)NC(CCCCCCCCCC[C@H](C)O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)=CC1=O

InChI Identifier

InChI=1S/C25H43NO8/c1-16(33-25-23(31)22(30)21(29)20(15-27)34-25)12-10-8-6-4-5-7-9-11-13-18-14-19(28)24(32-3)17(2)26-18/h14,16,20-23,25,27,29-31H,4-13,15H2,1-3H3,(H,26,28)/t16-,20-,21-,22+,23-,25-/m0/s1

InChI Key

ZDBUFGVRGISGQK-UHFBLSAPSA-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 fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Alkyl aryl ether
Dihydropyridine
Methylpyridine
Hydropyridine
Monosaccharide
Pyridine
Oxane
Heteroaromatic compound
Vinylogous amide
Cyclic ketone
Secondary alcohol
Acetal
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organic oxygen compound
Primary alcohol
Organonitrogen compound
Organooxygen compound
Organopnictogen 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

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

163190709

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-methoxy-2-methyl-6-[(11s)-11-{[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dodecyl]-1h-pyridin-4-one (NP0240604)

MOL for NP0240604 (3-methoxy-2-methyl-6-[(11s)-11-{[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dodecyl]-1h-pyridin-4-one)

3D MOL for NP0240604 (3-methoxy-2-methyl-6-[(11s)-11-{[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dodecyl]-1h-pyridin-4-one)

3D SDF for NP0240604 (3-methoxy-2-methyl-6-[(11s)-11-{[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dodecyl]-1h-pyridin-4-one)

3D-SDF for NP0240604 (3-methoxy-2-methyl-6-[(11s)-11-{[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dodecyl]-1h-pyridin-4-one)

PDB for NP0240604 (3-methoxy-2-methyl-6-[(11s)-11-{[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dodecyl]-1h-pyridin-4-one)

3D PDB for NP0240604 (3-methoxy-2-methyl-6-[(11s)-11-{[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dodecyl]-1h-pyridin-4-one)

SMILES for NP0240604 (3-methoxy-2-methyl-6-[(11s)-11-{[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dodecyl]-1h-pyridin-4-one)

INCHI for NP0240604 (3-methoxy-2-methyl-6-[(11s)-11-{[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dodecyl]-1h-pyridin-4-one)

Structure for NP0240604 (3-methoxy-2-methyl-6-[(11s)-11-{[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dodecyl]-1h-pyridin-4-one)

3D Structure for NP0240604 (3-methoxy-2-methyl-6-[(11s)-11-{[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dodecyl]-1h-pyridin-4-one)