NP-MRD: Showing NP-Card for 6-(2,5-dimethoxy-3-methylphenyl)-1-[2-(4-hydroxy-4-methylpentanoyl)-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one (NP0216362)

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Record Information

Version

2.0

Created at

2022-09-05 16:17:23 UTC

Updated at

2022-09-05 16:17:23 UTC

NP-MRD ID

NP0216362

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-(2,5-dimethoxy-3-methylphenyl)-1-[2-(4-hydroxy-4-methylpentanoyl)-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one

Description

AC1LC90O belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. 6-(2,5-dimethoxy-3-methylphenyl)-1-[2-(4-hydroxy-4-methylpentanoyl)-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one is found in Cystoseira elegans. AC1LC90O is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171514052D          

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M  END

     RDKit          3D

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M  END


  Mrv1533004171514052D          

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 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 10 34  2  0  0  0  0
  3 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0216362

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C)=C(OC)C(CC=C(C)CC(=O)CC2(C)CCCC2(C)C(=O)CCC(C)(C)O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H44O5/c1-20(10-11-22-18-24(33-7)17-21(2)26(22)34-8)16-23(30)19-28(5)13-9-14-29(28,6)25(31)12-15-27(3,4)32/h10,17-18,32H,9,11-16,19H2,1-8H3

> <INCHI_KEY>
ZAEYFHBJMBJVHU-UHFFFAOYSA-N

> <FORMULA>
C29H44O5

> <MOLECULAR_WEIGHT>
472.666

> <EXACT_MASS>
472.318874517

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
54.77793595884638

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(2,5-dimethoxy-3-methylphenyl)-1-[2-(4-hydroxy-4-methylpentanoyl)-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one

> <ALOGPS_LOGP>
5.25

> <JCHEM_LOGP>
6.025388178000001

> <ALOGPS_LOGS>
-6.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.683423874895055

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.355408727858546

> <JCHEM_PKA_STRONGEST_BASIC>
-2.632662979642676

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
138.2429

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.91e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(2,5-dimethoxy-3-methylphenyl)-1-[2-(4-hydroxy-4-methylpentanoyl)-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      14.995   2.498   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      14.519   3.963   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      13.013   4.283   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.982   3.138   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.476   3.459   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.445   2.314   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.000   4.923   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.494   5.243   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.018   6.708   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.031   6.068   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.555   7.532   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.048   7.852   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.572   9.317   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.603  10.462   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.066   9.637   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.590  11.102   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.621  12.246   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.084  11.422   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.053  10.278   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.023  11.422   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.299   9.372   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.823   7.908   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.283   7.908   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.807   9.372   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.298   9.068   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.765  10.506   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.226  11.976   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.262  10.170   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.780  11.304   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.283  10.968   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.786  10.632   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.619  12.471   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.947   9.465   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      12.537   5.747   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   34                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11   34                                                  
CONECT   11   10   12                                                       
CONECT   12   11   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   24                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30                                                            
CONECT   34   10    3                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₄O₅

Average Mass

472.6660 Da

Monoisotopic Mass

472.31887 Da

IUPAC Name

6-(2,5-dimethoxy-3-methylphenyl)-1-[2-(4-hydroxy-4-methylpentanoyl)-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one

Traditional Name

6-(2,5-dimethoxy-3-methylphenyl)-1-[2-(4-hydroxy-4-methylpentanoyl)-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one

CAS Registry Number

Not Available

SMILES

COC1=CC(C)=C(OC)C(CC=C(C)CC(=O)CC2(C)CCCC2(C)C(=O)CCC(C)(C)O)=C1

InChI Identifier

InChI=1S/C29H44O5/c1-20(10-11-22-18-24(33-7)17-21(2)26(22)34-8)16-23(30)19-28(5)13-9-14-29(28,6)25(31)12-15-27(3,4)32/h10,17-18,32H,9,11-16,19H2,1-8H3

InChI Key

ZAEYFHBJMBJVHU-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

Species Name	Source	Reference
Cystoseira elegans	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Methoxybenzenes

Direct Parent

Dimethoxybenzenes

Alternative Parents

Substituents

Dimethoxybenzene
P-dimethoxybenzene
Anisole
Phenol ether
Phenoxy compound
Toluene
Alkyl aryl ether
Tertiary alcohol
Ketone
Ether
Alcohol
Organooxygen compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
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	5.25	ALOGPS
logP	6.03	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	15.36	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	138.24 m³·mol⁻¹	ChemAxon
Polarizability	54.78 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

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

596561

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-(2,5-dimethoxy-3-methylphenyl)-1-[2-(4-hydroxy-4-methylpentanoyl)-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one (NP0216362)

MOL for NP0216362 (6-(2,5-dimethoxy-3-methylphenyl)-1-[2-(4-hydroxy-4-methylpentanoyl)-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one)

3D MOL for NP0216362 (6-(2,5-dimethoxy-3-methylphenyl)-1-[2-(4-hydroxy-4-methylpentanoyl)-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one)

3D SDF for NP0216362 (6-(2,5-dimethoxy-3-methylphenyl)-1-[2-(4-hydroxy-4-methylpentanoyl)-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one)

3D-SDF for NP0216362 (6-(2,5-dimethoxy-3-methylphenyl)-1-[2-(4-hydroxy-4-methylpentanoyl)-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one)

PDB for NP0216362 (6-(2,5-dimethoxy-3-methylphenyl)-1-[2-(4-hydroxy-4-methylpentanoyl)-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one)

3D PDB for NP0216362 (6-(2,5-dimethoxy-3-methylphenyl)-1-[2-(4-hydroxy-4-methylpentanoyl)-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one)

SMILES for NP0216362 (6-(2,5-dimethoxy-3-methylphenyl)-1-[2-(4-hydroxy-4-methylpentanoyl)-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one)

INCHI for NP0216362 (6-(2,5-dimethoxy-3-methylphenyl)-1-[2-(4-hydroxy-4-methylpentanoyl)-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one)

Structure for NP0216362 (6-(2,5-dimethoxy-3-methylphenyl)-1-[2-(4-hydroxy-4-methylpentanoyl)-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one)

3D Structure for NP0216362 (6-(2,5-dimethoxy-3-methylphenyl)-1-[2-(4-hydroxy-4-methylpentanoyl)-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one)