NP-MRD: Showing NP-Card for 5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-en-2-yl 3-methylbutanoate (NP0219347)

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Record Information

Version

2.0

Created at

2022-09-05 20:18:34 UTC

Updated at

2022-09-05 20:18:34 UTC

NP-MRD ID

NP0219347

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-en-2-yl 3-methylbutanoate

Description

5-(3-Chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-en-2-yl 3-methylbutanoate belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group. 5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-en-2-yl 3-methylbutanoate is found in Thelonectria lucida. Based on a literature review very few articles have been published on 5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-en-2-yl 3-methylbutanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052222182D          

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M  END

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  Mrv1652309052222182D          

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  5 15  1  0  0  0  0
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  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 17 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0219347

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(=O)OC(CC1(C)C(C)CCC(=O)C1C)C(C)=CCC1=C(O)C(Cl)=C(C)C(C=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C28H39ClO6/c1-15(2)12-24(32)35-23(13-28(7)17(4)9-11-22(31)19(28)6)16(3)8-10-20-26(33)21(14-30)18(5)25(29)27(20)34/h8,14-15,17,19,23,33-34H,9-13H2,1-7H3

> <INCHI_KEY>
CJUHWKPMXGYAGR-UHFFFAOYSA-N

> <FORMULA>
C28H39ClO6

> <MOLECULAR_WEIGHT>
507.06

> <EXACT_MASS>
506.2435167

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
55.54793097006402

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-en-2-yl 3-methylbutanoate

> <JCHEM_LOGP>
7.658628487

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.52752617383584

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.84118578573342

> <JCHEM_PKA_STRONGEST_BASIC>
-6.043425792466004

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
139.72809999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-en-2-yl 3-methylbutanoate

> <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      -0.463  -1.087   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.870  -1.857   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.204  -1.087   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.204   0.453   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.538   1.223   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.538   2.763   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.204   3.533   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.872   3.533   0.000  0.00  0.00           C+0
HETATM    9 Cl   UNK     0       4.872   5.073   0.000  0.00  0.00          Cl+0
HETATM   10  C   UNK     0       6.205   2.763   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.539   3.533   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.205   1.223   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.539   0.453   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.539  -1.087   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.872   0.453   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.872  -1.087   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.870  -3.397   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.463  -4.167   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.797  -3.397   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.807  -2.217   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.324  -4.844   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334  -6.024   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.840  -5.111   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.830  -3.932   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.303  -2.485   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.293  -1.305   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.787  -2.217   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.260  -0.770   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.204  -4.167   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.538  -3.397   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.538  -1.857   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.872  -4.167   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.205  -3.397   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.205  -1.857   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.539  -4.167   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   15                                                  
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   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12    5   16                                                  
CONECT   16   15                                                            
CONECT   17    2   18   29                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21   27                                             
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   19   28                                                  
CONECT   28   27                                                            
CONECT   29   17   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   72    0
END

View in JSmol

Synonyms

Value	Source
5-(3-Chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-en-2-yl 3-methylbutanoic acid	Generator

Chemical Formula

C₂₈H₃₉ClO₆

Average Mass

507.0600 Da

Monoisotopic Mass

506.24352 Da

IUPAC Name

5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-en-2-yl 3-methylbutanoate

Traditional Name

5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-en-2-yl 3-methylbutanoate

CAS Registry Number

Not Available

SMILES

CC(C)CC(=O)OC(CC1(C)C(C)CCC(=O)C1C)C(C)=CCC1=C(O)C(Cl)=C(C)C(C=O)=C1O

InChI Identifier

InChI=1S/C28H39ClO6/c1-15(2)12-24(32)35-23(13-28(7)17(4)9-11-22(31)19(28)6)16(3)8-10-20-26(33)21(14-30)18(5)25(29)27(20)34/h8,14-15,17,19,23,33-34H,9-13H2,1-7H3

InChI Key

CJUHWKPMXGYAGR-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
Thelonectria lucida	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Hydroxybenzaldehydes

Alternative Parents

Substituents

Hydroxybenzaldehyde
Benzoyl
4-halophenol
2-halophenol
M-cresol
2-chlorophenol
4-chlorophenol
Resorcinol
Chlorobenzene
Fatty acid ester
Halobenzene
Phenol
Toluene
Benzenoid
Fatty acyl
Aryl halide
Aryl chloride
Monocyclic benzene moiety
Vinylogous acid
Ketone
Carboxylic acid ester
Cyclic ketone
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Hydrocarbon derivative
Organohalogen compound
Organochloride
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	7.66	ChemAxon
pKa (Strongest Acidic)	5.84	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	139.73 m³·mol⁻¹	ChemAxon
Polarizability	55.55 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

78109628

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-en-2-yl 3-methylbutanoate (NP0219347)

MOL for NP0219347 (5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-en-2-yl 3-methylbutanoate)

3D MOL for NP0219347 (5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-en-2-yl 3-methylbutanoate)

3D SDF for NP0219347 (5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-en-2-yl 3-methylbutanoate)

3D-SDF for NP0219347 (5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-en-2-yl 3-methylbutanoate)

PDB for NP0219347 (5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-en-2-yl 3-methylbutanoate)

3D PDB for NP0219347 (5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-en-2-yl 3-methylbutanoate)

SMILES for NP0219347 (5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-en-2-yl 3-methylbutanoate)

INCHI for NP0219347 (5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-en-2-yl 3-methylbutanoate)

Structure for NP0219347 (5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-en-2-yl 3-methylbutanoate)

3D Structure for NP0219347 (5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-en-2-yl 3-methylbutanoate)