NP-MRD: Showing NP-Card for 4-[5-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-6-hydroxy-4-methylpyridin-3-yl]-4-methoxycyclohexane-1,2,3-triol (NP0216751)

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Record Information

Version

2.0

Created at

2022-09-05 16:50:30 UTC

Updated at

2022-09-05 16:50:30 UTC

NP-MRD ID

NP0216751

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-[5-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-6-hydroxy-4-methylpyridin-3-yl]-4-methoxycyclohexane-1,2,3-triol

Description

4-[5-(2,6-Dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-6-hydroxy-4-methylpyridin-3-yl]-4-methoxycyclohexane-1,2,3-triol belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. Based on a literature review very few articles have been published on 4-[5-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-6-hydroxy-4-methylpyridin-3-yl]-4-methoxycyclohexane-1,2,3-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052218502D          

 33 36  0  0  0  0            999 V2000
    1.3428   -5.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125   -4.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
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    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    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
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    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2822   -5.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2481   -6.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8125   -4.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0946   -4.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  9 24  2  0  0  0  0
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  3 26  1  0  0  0  0
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 30 32  1  0  0  0  0
  3 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END

     RDKit          3D

 70 73  0  0  0  0  0  0  0  0999 V2000
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    6.4244    2.8300   -0.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309052218502D          

 33 36  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0216751

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1(CCC(O)C(O)C1O)C1=CN=C(O)C(C(=O)C2C(C)C=CC3CC(C)CCC23)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C26H37NO6/c1-13-5-8-17-16(11-13)7-6-14(2)20(17)23(30)21-15(3)18(12-27-25(21)32)26(33-4)10-9-19(28)22(29)24(26)31/h6-7,12-14,16-17,19-20,22,24,28-29,31H,5,8-11H2,1-4H3,(H,27,32)

> <INCHI_KEY>
KWYUDINJQJSPSU-UHFFFAOYSA-N

> <FORMULA>
C26H37NO6

> <MOLECULAR_WEIGHT>
459.583

> <EXACT_MASS>
459.262087915

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
50.582159457045464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[5-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-6-hydroxy-4-methylpyridin-3-yl]-4-methoxycyclohexane-1,2,3-triol

> <JCHEM_LOGP>
3.466708039666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.68295976349166

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.012767903625225

> <JCHEM_PKA_STRONGEST_BASIC>
1.8844330609478959

> <JCHEM_POLAR_SURFACE_AREA>
120.11000000000001

> <JCHEM_REFRACTIVITY>
126.10789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-[5-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-6-hydroxy-4-methylpyridin-3-yl]-4-methoxycyclohexane-1,2,3-triol

> <JCHEM_VEBER_RULE>
0

$$$$

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       2.506 -10.152   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.517  -8.973   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -1.334  -5.390   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.198  -2.149   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.527 -10.687   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.463 -11.867   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.980 -11.599   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.970 -12.779   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.506 -10.152   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.023  -9.885   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.517  -8.973   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.043  -7.525   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   26   32                                             
CONECT    4    3    5   24                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   24                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   23                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   17   12                                                  
CONECT   24    9    4   25                                                  
CONECT   25   24                                                            
CONECT   26    3   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30    3   33                                                  
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₇NO₆

Average Mass

459.5830 Da

Monoisotopic Mass

459.26209 Da

IUPAC Name

4-[5-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-6-hydroxy-4-methylpyridin-3-yl]-4-methoxycyclohexane-1,2,3-triol

Traditional Name

4-[5-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-6-hydroxy-4-methylpyridin-3-yl]-4-methoxycyclohexane-1,2,3-triol

CAS Registry Number

Not Available

SMILES

COC1(CCC(O)C(O)C1O)C1=CN=C(O)C(C(=O)C2C(C)C=CC3CC(C)CCC23)=C1C

InChI Identifier

InChI=1S/C26H37NO6/c1-13-5-8-17-16(11-13)7-6-14(2)20(17)23(30)21-15(3)18(12-27-25(21)32)26(33-4)10-9-19(28)22(29)24(26)31/h6-7,12-14,16-17,19-20,22,24,28-29,31H,5,8-11H2,1-4H3,(H,27,32)

InChI Key

KWYUDINJQJSPSU-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 aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Aryl alkyl ketones

Alternative Parents

Substituents

Aryl alkyl ketone
Methylpyridine
Pyridinone
Dihydropyridine
Cyclohexanol
Pyridine
Hydropyridine
Cyclitol or derivatives
Heteroaromatic compound
Vinylogous amide
Cyclic alcohol
Secondary alcohol
Lactam
Azacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Alcohol
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	3.47	ChemAxon
pKa (Strongest Acidic)	11.01	ChemAxon
pKa (Strongest Basic)	1.88	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	120.11 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	126.11 m³·mol⁻¹	ChemAxon
Polarizability	50.58 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

163102881

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-[5-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-6-hydroxy-4-methylpyridin-3-yl]-4-methoxycyclohexane-1,2,3-triol (NP0216751)

MOL for NP0216751 (4-[5-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-6-hydroxy-4-methylpyridin-3-yl]-4-methoxycyclohexane-1,2,3-triol)

3D MOL for NP0216751 (4-[5-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-6-hydroxy-4-methylpyridin-3-yl]-4-methoxycyclohexane-1,2,3-triol)

3D SDF for NP0216751 (4-[5-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-6-hydroxy-4-methylpyridin-3-yl]-4-methoxycyclohexane-1,2,3-triol)

3D-SDF for NP0216751 (4-[5-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-6-hydroxy-4-methylpyridin-3-yl]-4-methoxycyclohexane-1,2,3-triol)

PDB for NP0216751 (4-[5-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-6-hydroxy-4-methylpyridin-3-yl]-4-methoxycyclohexane-1,2,3-triol)

3D PDB for NP0216751 (4-[5-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-6-hydroxy-4-methylpyridin-3-yl]-4-methoxycyclohexane-1,2,3-triol)

SMILES for NP0216751 (4-[5-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-6-hydroxy-4-methylpyridin-3-yl]-4-methoxycyclohexane-1,2,3-triol)

INCHI for NP0216751 (4-[5-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-6-hydroxy-4-methylpyridin-3-yl]-4-methoxycyclohexane-1,2,3-triol)

Structure for NP0216751 (4-[5-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-6-hydroxy-4-methylpyridin-3-yl]-4-methoxycyclohexane-1,2,3-triol)

3D Structure for NP0216751 (4-[5-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-6-hydroxy-4-methylpyridin-3-yl]-4-methoxycyclohexane-1,2,3-triol)