NP-MRD: Showing NP-Card for 2-(10-hydroxy-3,5,7,9,11,13-hexamethylpentadeca-2,5,7,11,13-pentaen-1-yl)-5,6-dimethoxy-3-methylpyridin-4-ol (NP0213168)

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Record Information

Version

2.0

Created at

2022-09-05 12:04:08 UTC

Updated at

2022-09-05 12:04:08 UTC

NP-MRD ID

NP0213168

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(10-hydroxy-3,5,7,9,11,13-hexamethylpentadeca-2,5,7,11,13-pentaen-1-yl)-5,6-dimethoxy-3-methylpyridin-4-ol

Description

2-(10-Hydroxy-3,5,7,9,11,13-hexamethylpentadeca-2,5,7,11,13-pentaen-1-yl)-5,6-dimethoxy-3-methylpyridin-4-ol belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review very few articles have been published on 2-(10-hydroxy-3,5,7,9,11,13-hexamethylpentadeca-2,5,7,11,13-pentaen-1-yl)-5,6-dimethoxy-3-methylpyridin-4-ol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052214042D          

 34 34  0  0  0  0            999 V2000
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M  END

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  Mrv1652309052214042D          

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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 23 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0213168

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC)C(O)=C(C)C(CC=C(C)CC(C)=CC(C)=CC(C)C(O)C(C)=CC(C)=CC)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C29H43NO4/c1-11-18(2)16-22(6)26(31)23(7)17-21(5)15-20(4)14-19(3)12-13-25-24(8)27(32)28(33-9)29(30-25)34-10/h11-12,15-17,23,26,31H,13-14H2,1-10H3,(H,30,32)

> <INCHI_KEY>
UIUDUFUTTXCNJT-UHFFFAOYSA-N

> <FORMULA>
C29H43NO4

> <MOLECULAR_WEIGHT>
469.666

> <EXACT_MASS>
469.319208869

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
54.023180106846645

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(10-hydroxy-3,5,7,9,11,13-hexamethylpentadeca-2,5,7,11,13-pentaen-1-yl)-5,6-dimethoxy-3-methylpyridin-4-ol

> <JCHEM_LOGP>
6.3972029506666654

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.921195016939304

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.905995673006037

> <JCHEM_PKA_STRONGEST_BASIC>
1.9356592490514837

> <JCHEM_POLAR_SURFACE_AREA>
71.81000000000002

> <JCHEM_REFRACTIVITY>
146.17460000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-(10-hydroxy-3,5,7,9,11,13-hexamethylpentadeca-2,5,7,11,13-pentaen-1-yl)-5,6-dimethoxy-3-methylpyridin-4-ol

> <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       5.335  20.020   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  18.480   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  17.710   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  18.480   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  16.170   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  15.400   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  16.170   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.001  13.090   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  13.860   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   33                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   23   34                                                  
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₃NO₄

Average Mass

469.6660 Da

Monoisotopic Mass

469.31921 Da

IUPAC Name

2-(10-hydroxy-3,5,7,9,11,13-hexamethylpentadeca-2,5,7,11,13-pentaen-1-yl)-5,6-dimethoxy-3-methylpyridin-4-ol

Traditional Name

2-(10-hydroxy-3,5,7,9,11,13-hexamethylpentadeca-2,5,7,11,13-pentaen-1-yl)-5,6-dimethoxy-3-methylpyridin-4-ol

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C(O)=C(C)C(CC=C(C)CC(C)=CC(C)=CC(C)C(O)C(C)=CC(C)=CC)=N1

InChI Identifier

InChI=1S/C29H43NO4/c1-11-18(2)16-22(6)26(31)23(7)17-21(5)15-20(4)14-19(3)12-13-25-24(8)27(32)28(33-9)29(30-25)34-10/h11-12,15-17,23,26,31H,13-14H2,1-10H3,(H,30,32)

InChI Key

UIUDUFUTTXCNJT-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 diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Alkyl aryl ether
Methylpyridine
Hydroxypyridine
Pyridine
Heteroaromatic compound
Secondary alcohol
Ether
Organoheterocyclic compound
Azacycle
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen 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
logP	6.4	ChemAxon
pKa (Strongest Acidic)	10.91	ChemAxon
pKa (Strongest Basic)	1.94	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	71.81 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	146.17 m³·mol⁻¹	ChemAxon
Polarizability	54.02 Å³	ChemAxon
Number of Rings	1	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

162908053

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-(10-hydroxy-3,5,7,9,11,13-hexamethylpentadeca-2,5,7,11,13-pentaen-1-yl)-5,6-dimethoxy-3-methylpyridin-4-ol (NP0213168)

MOL for NP0213168 (2-(10-hydroxy-3,5,7,9,11,13-hexamethylpentadeca-2,5,7,11,13-pentaen-1-yl)-5,6-dimethoxy-3-methylpyridin-4-ol)

3D MOL for NP0213168 (2-(10-hydroxy-3,5,7,9,11,13-hexamethylpentadeca-2,5,7,11,13-pentaen-1-yl)-5,6-dimethoxy-3-methylpyridin-4-ol)

3D SDF for NP0213168 (2-(10-hydroxy-3,5,7,9,11,13-hexamethylpentadeca-2,5,7,11,13-pentaen-1-yl)-5,6-dimethoxy-3-methylpyridin-4-ol)

3D-SDF for NP0213168 (2-(10-hydroxy-3,5,7,9,11,13-hexamethylpentadeca-2,5,7,11,13-pentaen-1-yl)-5,6-dimethoxy-3-methylpyridin-4-ol)

PDB for NP0213168 (2-(10-hydroxy-3,5,7,9,11,13-hexamethylpentadeca-2,5,7,11,13-pentaen-1-yl)-5,6-dimethoxy-3-methylpyridin-4-ol)

3D PDB for NP0213168 (2-(10-hydroxy-3,5,7,9,11,13-hexamethylpentadeca-2,5,7,11,13-pentaen-1-yl)-5,6-dimethoxy-3-methylpyridin-4-ol)

SMILES for NP0213168 (2-(10-hydroxy-3,5,7,9,11,13-hexamethylpentadeca-2,5,7,11,13-pentaen-1-yl)-5,6-dimethoxy-3-methylpyridin-4-ol)

INCHI for NP0213168 (2-(10-hydroxy-3,5,7,9,11,13-hexamethylpentadeca-2,5,7,11,13-pentaen-1-yl)-5,6-dimethoxy-3-methylpyridin-4-ol)

Structure for NP0213168 (2-(10-hydroxy-3,5,7,9,11,13-hexamethylpentadeca-2,5,7,11,13-pentaen-1-yl)-5,6-dimethoxy-3-methylpyridin-4-ol)

3D Structure for NP0213168 (2-(10-hydroxy-3,5,7,9,11,13-hexamethylpentadeca-2,5,7,11,13-pentaen-1-yl)-5,6-dimethoxy-3-methylpyridin-4-ol)