NP-MRD: Showing NP-Card for 1-(2,6-Dihydroxyphenyl)-9-[4-hydroxy-3-(p-menth-1-en-8-yloxy)phenyl]-1-nonanone (NP0086469)

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Record Information

Version

2.0

Created at

2022-04-29 06:45:54 UTC

Updated at

2022-04-29 06:45:54 UTC

NP-MRD ID

NP0086469

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-(2,6-Dihydroxyphenyl)-9-[4-hydroxy-3-(p-menth-1-en-8-yloxy)phenyl]-1-nonanone

Description

(-)-1-(2,6-Dihydroxyphenyl)-9-[4-hydroxy-3-(p-menth-1-en-8-oxy)-phenyl]-1-nonanone belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 1-(2,6-Dihydroxyphenyl)-9-[4-hydroxy-3-(p-menth-1-en-8-yloxy)phenyl]-1-nonanone is found in Myristica fragrans . Based on a literature review very few articles have been published on (-)-1-(2,6-dihydroxyphenyl)-9-[4-hydroxy-3-(p-menth-1-en-8-oxy)-phenyl]-1-nonanone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292208452D          

 36 38  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652304292208452D          

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  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 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  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 25 31  1  0  0  0  0
 20 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 18 35  1  0  0  0  0
  9 36  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0086469

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CCC(CC1)C(C)(C)OC1=C(O)C=CC(CCCCCCCCC(=O)C2=C(O)C=CC=C2O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H42O5/c1-22-15-18-24(19-16-22)31(2,3)36-29-21-23(17-20-25(29)32)11-8-6-4-5-7-9-12-26(33)30-27(34)13-10-14-28(30)35/h10,13-15,17,20-21,24,32,34-35H,4-9,11-12,16,18-19H2,1-3H3

> <INCHI_KEY>
JIAWXLBABUVQNR-UHFFFAOYSA-N

> <FORMULA>
C31H42O5

> <MOLECULAR_WEIGHT>
494.672

> <EXACT_MASS>
494.303224452

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
58.780585255702135

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2,6-dihydroxyphenyl)-9-(4-hydroxy-3-{[2-(4-methylcyclohex-3-en-1-yl)propan-2-yl]oxy}phenyl)nonan-1-one

> <ALOGPS_LOGP>
7.50

> <JCHEM_LOGP>
9.401721155000002

> <ALOGPS_LOGS>
-5.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.988757108019797

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.946868062260233

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8962175388258204

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
145.99620000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.85e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2,6-dihydroxyphenyl)-9-(4-hydroxy-3-{[2-(4-methylcyclohex-3-en-1-yl)propan-2-yl]oxy}phenyl)nonan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  O   UNK     0       9.336 -20.790   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       8.002 -20.020   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668 -20.790   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335 -20.020   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668 -17.710   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.668 -16.170   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336 -17.710   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003 -17.710   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.670 -17.710   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.004 -18.480   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.338 -17.710   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.672 -18.480   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.005 -17.710   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.339 -18.480   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.673 -17.710   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.006 -18.480   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      25.340 -17.710   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      26.674 -18.480   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      25.904 -19.814   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      27.444 -17.146   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      28.007 -19.250   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      29.341 -18.480   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      30.675 -19.250   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      30.675 -20.790   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      32.008 -21.560   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.341 -21.560   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      28.007 -20.790   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      24.006 -20.020   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      25.340 -20.790   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      22.673 -20.790   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.339 -20.020   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       9.336 -16.170   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    2    9                                                  
CONECT    9    8   10   36                                                  
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   35                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   32                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   25                                                       
CONECT   32   20   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   18                                                       
CONECT   36    9                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₂O₅

Average Mass

494.6720 Da

Monoisotopic Mass

494.30322 Da

IUPAC Name

1-(2,6-dihydroxyphenyl)-9-(4-hydroxy-3-{[2-(4-methylcyclohex-3-en-1-yl)propan-2-yl]oxy}phenyl)nonan-1-one

Traditional Name

1-(2,6-dihydroxyphenyl)-9-(4-hydroxy-3-{[2-(4-methylcyclohex-3-en-1-yl)propan-2-yl]oxy}phenyl)nonan-1-one

CAS Registry Number

Not Available

SMILES

CC1=CCC(CC1)C(C)(C)OC1=C(O)C=CC(CCCCCCCCC(=O)C2=C(O)C=CC=C2O)=C1

InChI Identifier

InChI=1S/C31H42O5/c1-22-15-18-24(19-16-22)31(2,3)36-29-21-23(17-20-25(29)32)11-8-6-4-5-7-9-12-26(33)30-27(34)13-10-14-28(30)35/h10,13-15,17,20-21,24,32,34-35H,4-9,11-12,16,18-19H2,1-3H3

InChI Key

JIAWXLBABUVQNR-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Myristica fragrans	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Butyrophenone
Aromatic monoterpenoid
Monocyclic monoterpenoid
Monoterpenoid
P-menthane monoterpenoid
Phenoxy compound
Benzoyl
Phenol ether
Resorcinol
Aryl alkyl ketone
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Ether
Organic oxide
Hydrocarbon derivative
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	7.5	ALOGPS
logP	9.4	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	8.95	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	146 m³·mol⁻¹	ChemAxon
Polarizability	58.78 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00056748

Chemspider ID

28286837

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

90831440

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 1-(2,6-Dihydroxyphenyl)-9-[4-hydroxy-3-(p-menth-1-en-8-yloxy)phenyl]-1-nonanone (NP0086469)

MOL for NP0086469 (1-(2,6-Dihydroxyphenyl)-9-[4-hydroxy-3-(p-menth-1-en-8-yloxy)phenyl]-1-nonanone)

3D MOL for NP0086469 (1-(2,6-Dihydroxyphenyl)-9-[4-hydroxy-3-(p-menth-1-en-8-yloxy)phenyl]-1-nonanone)

3D SDF for NP0086469 (1-(2,6-Dihydroxyphenyl)-9-[4-hydroxy-3-(p-menth-1-en-8-yloxy)phenyl]-1-nonanone)

3D-SDF for NP0086469 (1-(2,6-Dihydroxyphenyl)-9-[4-hydroxy-3-(p-menth-1-en-8-yloxy)phenyl]-1-nonanone)

PDB for NP0086469 (1-(2,6-Dihydroxyphenyl)-9-[4-hydroxy-3-(p-menth-1-en-8-yloxy)phenyl]-1-nonanone)

3D PDB for NP0086469 (1-(2,6-Dihydroxyphenyl)-9-[4-hydroxy-3-(p-menth-1-en-8-yloxy)phenyl]-1-nonanone)

SMILES for NP0086469 (1-(2,6-Dihydroxyphenyl)-9-[4-hydroxy-3-(p-menth-1-en-8-yloxy)phenyl]-1-nonanone)

INCHI for NP0086469 (1-(2,6-Dihydroxyphenyl)-9-[4-hydroxy-3-(p-menth-1-en-8-yloxy)phenyl]-1-nonanone)

Structure for NP0086469 (1-(2,6-Dihydroxyphenyl)-9-[4-hydroxy-3-(p-menth-1-en-8-yloxy)phenyl]-1-nonanone)

3D Structure for NP0086469 (1-(2,6-Dihydroxyphenyl)-9-[4-hydroxy-3-(p-menth-1-en-8-yloxy)phenyl]-1-nonanone)