NP-MRD: Showing NP-Card for 2-[(8z)-heptadec-8-en-1-yl]-3-{6-[(8z)-heptadec-8-en-1-yl]-2,4-dihydroxy-3-methylphenyl}-6-hydroxy-5-methylcyclohexa-2,5-diene-1,4-dione (NP0247023)

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Record Information

Version

2.0

Created at

2022-09-07 08:41:19 UTC

Updated at

2022-09-07 08:41:19 UTC

NP-MRD ID

NP0247023

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(8z)-heptadec-8-en-1-yl]-3-{6-[(8z)-heptadec-8-en-1-yl]-2,4-dihydroxy-3-methylphenyl}-6-hydroxy-5-methylcyclohexa-2,5-diene-1,4-dione

Description

2-[(8Z)-heptadec-8-en-1-yl]-3-{6-[(8Z)-heptadec-8-en-1-yl]-2,4-dihydroxy-3-methylphenyl}-6-hydroxy-5-methylcyclohexa-2,5-diene-1,4-dione belongs to the class of organic compounds known as prenylquinones. These are quinones with a structure characterized by the quinone ring substituted by an prenyl side-chain. 2-[(8z)-heptadec-8-en-1-yl]-3-{6-[(8z)-heptadec-8-en-1-yl]-2,4-dihydroxy-3-methylphenyl}-6-hydroxy-5-methylcyclohexa-2,5-diene-1,4-dione is found in Ardisia gigantifolia. Based on a literature review very few articles have been published on 2-[(8Z)-heptadec-8-en-1-yl]-3-{6-[(8Z)-heptadec-8-en-1-yl]-2,4-dihydroxy-3-methylphenyl}-6-hydroxy-5-methylcyclohexa-2,5-diene-1,4-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072210412D          

 53 54  0  0  0  0            999 V2000
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
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 21 39  1  0  0  0  0
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 18 52  1  0  0  0  0
 52 53  2  0  0  0  0
M  END

     RDKit          3D

129130  0  0  0  0  0  0  0  0999 V2000
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M  END


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M  END
> <DATABASE_ID>
NP0247023

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC\C=C/CCCCCCCC1=C(C(O)=C(C)C(O)=C1)C1=C(CCCCCCC\C=C/CCCCCCCC)C(=O)C(O)=C(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C48H76O5/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-37-42(49)38(3)45(50)43(40)44-41(48(53)47(52)39(4)46(44)51)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,37,49-50,52H,5-18,23-36H2,1-4H3/b21-19-,22-20-

> <INCHI_KEY>
RZLGKXUPKLGTNH-WRBBJXAJSA-N

> <FORMULA>
C48H76O5

> <MOLECULAR_WEIGHT>
733.131

> <EXACT_MASS>
732.569275547

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
90.81851715400741

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(8Z)-heptadec-8-en-1-yl]-3-{6-[(8Z)-heptadec-8-en-1-yl]-2,4-dihydroxy-3-methylphenyl}-6-hydroxy-5-methylcyclohexa-2,5-diene-1,4-dione

> <JCHEM_LOGP>
16.886711005999995

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.948034461122205

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.835519940764361

> <JCHEM_PKA_STRONGEST_BASIC>
-5.175534682116916

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
229.67190000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[(8Z)-heptadec-8-en-1-yl]-3-{6-[(8Z)-heptadec-8-en-1-yl]-2,4-dihydroxy-3-methylphenyl}-6-hydroxy-5-methylcyclohexa-2,5-diene-1,4-dione

> <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       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002 -10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667 -10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000 -10.780   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.336   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -10.669   3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.336   5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.668   5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000   7.700   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.668   0.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -5.763  -3.556   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -10.669  -0.000   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -13.337  -1.540   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -10.669  -6.160   0.000  0.00  0.00           O+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                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   52                                                  
CONECT   19   18   20   46                                                  
CONECT   20   19   21   44                                                  
CONECT   21   20   22   39                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   21   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   20   45                                                  
CONECT   45   44                                                            
CONECT   46   19   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   18   53                                                  
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₈H₇₆O₅

Average Mass

733.1310 Da

Monoisotopic Mass

732.56928 Da

IUPAC Name

2-[(8Z)-heptadec-8-en-1-yl]-3-{6-[(8Z)-heptadec-8-en-1-yl]-2,4-dihydroxy-3-methylphenyl}-6-hydroxy-5-methylcyclohexa-2,5-diene-1,4-dione

Traditional Name

2-[(8Z)-heptadec-8-en-1-yl]-3-{6-[(8Z)-heptadec-8-en-1-yl]-2,4-dihydroxy-3-methylphenyl}-6-hydroxy-5-methylcyclohexa-2,5-diene-1,4-dione

CAS Registry Number

Not Available

SMILES

CCCCCCCC\C=C/CCCCCCCC1=C(C(O)=C(C)C(O)=C1)C1=C(CCCCCCC\C=C/CCCCCCCC)C(=O)C(O)=C(C)C1=O

InChI Identifier

InChI=1S/C48H76O5/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-37-42(49)38(3)45(50)43(40)44-41(48(53)47(52)39(4)46(44)51)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,37,49-50,52H,5-18,23-36H2,1-4H3/b21-19-,22-20-

InChI Key

RZLGKXUPKLGTNH-WRBBJXAJSA-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
Ardisia gigantifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prenylquinones. These are quinones with a structure characterized by the quinone ring substituted by an prenyl side-chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Prenylquinones

Alternative Parents

Substituents

Prenylbenzoquinone
O-cresol
P-benzoquinone
Resorcinol
Quinone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Toluene
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Ketone
Cyclic ketone
Enol
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Carbonyl group
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	16.89	ChemAxon
pKa (Strongest Acidic)	5.84	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	229.67 m³·mol⁻¹	ChemAxon
Polarizability	90.82 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

28286420

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(8z)-heptadec-8-en-1-yl]-3-{6-[(8z)-heptadec-8-en-1-yl]-2,4-dihydroxy-3-methylphenyl}-6-hydroxy-5-methylcyclohexa-2,5-diene-1,4-dione (NP0247023)

MOL for NP0247023 (2-[(8z)-heptadec-8-en-1-yl]-3-{6-[(8z)-heptadec-8-en-1-yl]-2,4-dihydroxy-3-methylphenyl}-6-hydroxy-5-methylcyclohexa-2,5-diene-1,4-dione)

3D MOL for NP0247023 (2-[(8z)-heptadec-8-en-1-yl]-3-{6-[(8z)-heptadec-8-en-1-yl]-2,4-dihydroxy-3-methylphenyl}-6-hydroxy-5-methylcyclohexa-2,5-diene-1,4-dione)

3D SDF for NP0247023 (2-[(8z)-heptadec-8-en-1-yl]-3-{6-[(8z)-heptadec-8-en-1-yl]-2,4-dihydroxy-3-methylphenyl}-6-hydroxy-5-methylcyclohexa-2,5-diene-1,4-dione)

3D-SDF for NP0247023 (2-[(8z)-heptadec-8-en-1-yl]-3-{6-[(8z)-heptadec-8-en-1-yl]-2,4-dihydroxy-3-methylphenyl}-6-hydroxy-5-methylcyclohexa-2,5-diene-1,4-dione)

PDB for NP0247023 (2-[(8z)-heptadec-8-en-1-yl]-3-{6-[(8z)-heptadec-8-en-1-yl]-2,4-dihydroxy-3-methylphenyl}-6-hydroxy-5-methylcyclohexa-2,5-diene-1,4-dione)

3D PDB for NP0247023 (2-[(8z)-heptadec-8-en-1-yl]-3-{6-[(8z)-heptadec-8-en-1-yl]-2,4-dihydroxy-3-methylphenyl}-6-hydroxy-5-methylcyclohexa-2,5-diene-1,4-dione)

SMILES for NP0247023 (2-[(8z)-heptadec-8-en-1-yl]-3-{6-[(8z)-heptadec-8-en-1-yl]-2,4-dihydroxy-3-methylphenyl}-6-hydroxy-5-methylcyclohexa-2,5-diene-1,4-dione)

INCHI for NP0247023 (2-[(8z)-heptadec-8-en-1-yl]-3-{6-[(8z)-heptadec-8-en-1-yl]-2,4-dihydroxy-3-methylphenyl}-6-hydroxy-5-methylcyclohexa-2,5-diene-1,4-dione)

Structure for NP0247023 (2-[(8z)-heptadec-8-en-1-yl]-3-{6-[(8z)-heptadec-8-en-1-yl]-2,4-dihydroxy-3-methylphenyl}-6-hydroxy-5-methylcyclohexa-2,5-diene-1,4-dione)

3D Structure for NP0247023 (2-[(8z)-heptadec-8-en-1-yl]-3-{6-[(8z)-heptadec-8-en-1-yl]-2,4-dihydroxy-3-methylphenyl}-6-hydroxy-5-methylcyclohexa-2,5-diene-1,4-dione)