NP-MRD: Showing NP-Card for 6-amino-7-{7-hydroxy-3,7-dimethyl-9-[(1r,6s)-1,2,6-trimethylcyclohex-2-en-1-yl]non-2-en-1-yl}-9-methylpurin-9-ium (NP0327591)

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Record Information

Version

2.0

Created at

2022-09-12 10:18:18 UTC

Updated at

2022-09-12 10:18:19 UTC

NP-MRD ID

NP0327591

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-amino-7-{7-hydroxy-3,7-dimethyl-9-[(1r,6s)-1,2,6-trimethylcyclohex-2-en-1-yl]non-2-en-1-yl}-9-methylpurin-9-ium

Description

6-Amino-7-{7-hydroxy-3,7-dimethyl-9-[(1R,6S)-1,2,6-trimethylcyclohex-2-en-1-yl]non-2-en-1-yl}-9-methyl-7H-purin-9-ium belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 6-amino-7-{7-hydroxy-3,7-dimethyl-9-[(1r,6s)-1,2,6-trimethylcyclohex-2-en-1-yl]non-2-en-1-yl}-9-methylpurin-9-ium is found in Agelas nakamurai. Based on a literature review very few articles have been published on 6-amino-7-{7-hydroxy-3,7-dimethyl-9-[(1R,6S)-1,2,6-trimethylcyclohex-2-en-1-yl]non-2-en-1-yl}-9-methyl-7H-purin-9-ium.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122212182D          

 32 34  0  0  1  0            999 V2000
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 31 32  1  6  0  0  0
M  CHG  1   7   1
M  END

     RDKit          3D

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M  CHG  1  24   1
M  END


  Mrv1652309122212182D          

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 30 31  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  6  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
NP0327591

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1CCC=C(C)[C@]1(C)CCC(C)(O)CCCC(C)=CCN1C=[N+](C)C2=NC=NC(N)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C26H42N5O/c1-19(12-16-31-18-30(6)24-22(31)23(27)28-17-29-24)9-8-13-25(4,32)14-15-26(5)20(2)10-7-11-21(26)3/h10,12,17-18,21,32H,7-9,11,13-16H2,1-6H3,(H2,27,28,29)/q+1/t21-,25?,26-/m0/s1

> <INCHI_KEY>
QKGAKHQEDUDTBE-BYGDIKGKSA-N

> <FORMULA>
C26H42N5O

> <MOLECULAR_WEIGHT>
440.655

> <EXACT_MASS>
440.338387413

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
52.874613192046105

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-amino-7-{7-hydroxy-3,7-dimethyl-9-[(1R,6S)-1,2,6-trimethylcyclohex-2-en-1-yl]non-2-en-1-yl}-9-methyl-7H-purin-9-ium

> <JCHEM_LOGP>
0.7804757198615881

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.40026196176399

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.52596909139543

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8401232466860661

> <JCHEM_POLAR_SURFACE_AREA>
80.84

> <JCHEM_REFRACTIVITY>
135.29330000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
6-amino-7-{7-hydroxy-3,7-dimethyl-9-[(1R,6S)-1,2,6-trimethylcyclohex-2-en-1-yl]non-2-en-1-yl}-9-methylpurin-9-ium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       0.698  -6.943   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.204  -6.622   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.680  -5.158   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.126  -2.549   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+1
HETATM    8  C   UNK     0       1.650   1.408   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       4.924   0.237   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       6.258  -2.073   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       4.924  -4.383   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.235  -7.767   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.741  -7.447   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.772  -8.591   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.278  -8.271   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.598  -9.777   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.958  -6.765   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.784  -7.951   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.815  -9.095   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.321  -8.775   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.375 -10.314   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.744  -7.347   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.219  -7.133   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.692  -6.134   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.217  -6.348   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.794  -7.776   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.846  -8.989   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.423 -10.417   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    9    5                                                  
CONECT   16    2   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   31                                             
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   24   32                                                  
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₄₂N₅O

Average Mass

440.6550 Da

Monoisotopic Mass

440.33839 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H]1CCC=C(C)[C@]1(C)CCC(C)(O)CCCC(C)=CCN1C=[N+](C)C2=NC=NC(N)=C12

InChI Identifier

InChI=1S/C26H42N5O/c1-19(12-16-31-18-30(6)24-22(31)23(27)28-17-29-24)9-8-13-25(4,32)14-15-26(5)20(2)10-7-11-21(26)3/h10,12,17-18,21,32H,7-9,11,13-16H2,1-6H3,(H2,27,28,29)/q+1/t21-,25?,26-/m0/s1

InChI Key

QKGAKHQEDUDTBE-BYGDIKGKSA-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

Species Name	Source	Reference
Agelas nakamurai	LOTUS Database	35616633

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
Purine
Imidazopyrimidine
Pyrimidine
N-substituted imidazole
Heteroaromatic compound
Tertiary alcohol
Imidazole
Azole
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Alcohol
Organic cation
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

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

163195414

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-amino-7-{7-hydroxy-3,7-dimethyl-9-[(1r,6s)-1,2,6-trimethylcyclohex-2-en-1-yl]non-2-en-1-yl}-9-methylpurin-9-ium (NP0327591)

MOL for NP0327591 (6-amino-7-{7-hydroxy-3,7-dimethyl-9-[(1r,6s)-1,2,6-trimethylcyclohex-2-en-1-yl]non-2-en-1-yl}-9-methylpurin-9-ium)

3D MOL for NP0327591 (6-amino-7-{7-hydroxy-3,7-dimethyl-9-[(1r,6s)-1,2,6-trimethylcyclohex-2-en-1-yl]non-2-en-1-yl}-9-methylpurin-9-ium)

3D SDF for NP0327591 (6-amino-7-{7-hydroxy-3,7-dimethyl-9-[(1r,6s)-1,2,6-trimethylcyclohex-2-en-1-yl]non-2-en-1-yl}-9-methylpurin-9-ium)

3D-SDF for NP0327591 (6-amino-7-{7-hydroxy-3,7-dimethyl-9-[(1r,6s)-1,2,6-trimethylcyclohex-2-en-1-yl]non-2-en-1-yl}-9-methylpurin-9-ium)

PDB for NP0327591 (6-amino-7-{7-hydroxy-3,7-dimethyl-9-[(1r,6s)-1,2,6-trimethylcyclohex-2-en-1-yl]non-2-en-1-yl}-9-methylpurin-9-ium)

3D PDB for NP0327591 (6-amino-7-{7-hydroxy-3,7-dimethyl-9-[(1r,6s)-1,2,6-trimethylcyclohex-2-en-1-yl]non-2-en-1-yl}-9-methylpurin-9-ium)

SMILES for NP0327591 (6-amino-7-{7-hydroxy-3,7-dimethyl-9-[(1r,6s)-1,2,6-trimethylcyclohex-2-en-1-yl]non-2-en-1-yl}-9-methylpurin-9-ium)

INCHI for NP0327591 (6-amino-7-{7-hydroxy-3,7-dimethyl-9-[(1r,6s)-1,2,6-trimethylcyclohex-2-en-1-yl]non-2-en-1-yl}-9-methylpurin-9-ium)

Structure for NP0327591 (6-amino-7-{7-hydroxy-3,7-dimethyl-9-[(1r,6s)-1,2,6-trimethylcyclohex-2-en-1-yl]non-2-en-1-yl}-9-methylpurin-9-ium)

3D Structure for NP0327591 (6-amino-7-{7-hydroxy-3,7-dimethyl-9-[(1r,6s)-1,2,6-trimethylcyclohex-2-en-1-yl]non-2-en-1-yl}-9-methylpurin-9-ium)