NP-MRD: Showing NP-Card for 3-chloro-5-[9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dien-1-yl]-4,6-dihydroxy-2-methylbenzaldehyde (NP0180153)

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Record Information

Version

2.0

Created at

2022-09-03 18:28:32 UTC

Updated at

2022-09-03 18:28:32 UTC

NP-MRD ID

NP0180153

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-chloro-5-[9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dien-1-yl]-4,6-dihydroxy-2-methylbenzaldehyde

Description

3-Chloro-5-[9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dien-1-yl]-4,6-dihydroxy-2-methylbenzaldehyde belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. 3-chloro-5-[9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dien-1-yl]-4,6-dihydroxy-2-methylbenzaldehyde is found in Ascochyta viciae. Based on a literature review very few articles have been published on 3-chloro-5-[9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dien-1-yl]-4,6-dihydroxy-2-methylbenzaldehyde.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032220282D          

 28 29  0  0  0  0            999 V2000
    8.6842  -10.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697  -11.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697  -12.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842  -12.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842  -13.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3987  -13.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1131  -13.2638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3987  -14.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1131  -14.9138    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6842  -14.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842  -15.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697  -14.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552  -14.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408  -14.5013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697  -13.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552  -13.2638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552  -10.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552   -9.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -9.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -8.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552   -8.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -8.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -7.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -7.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.0763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -6.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2261   -5.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1725   -5.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  2 17  1  0  0  0  0
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 25 26  1  0  0  0  0
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 26 28  1  0  0  0  0
M  END

     RDKit          3D

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    6.1516    2.4385    1.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  2  0
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 26 24  1  0
 15  5  1  0
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 16 40  1  0
M  END


  Mrv1652309032220282D          

 28 29  0  0  0  0            999 V2000
    8.6842  -10.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697  -11.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697  -12.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842  -12.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842  -13.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3987  -13.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1131  -13.2638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3987  -14.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1131  -14.9138    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6842  -14.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842  -15.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697  -14.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552  -14.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408  -14.5013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697  -13.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552  -13.2638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552  -10.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552   -9.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -9.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -8.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
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 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0180153

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCC=C(C)CCC1OC1(C)C)=CCC1=C(O)C(Cl)=C(C)C(C=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H31ClO4/c1-14(7-6-8-15(2)10-12-19-23(4,5)28-19)9-11-17-21(26)18(13-25)16(3)20(24)22(17)27/h8-9,13,19,26-27H,6-7,10-12H2,1-5H3

> <INCHI_KEY>
LMVCGMIGVKSDEQ-UHFFFAOYSA-N

> <FORMULA>
C23H31ClO4

> <MOLECULAR_WEIGHT>
406.95

> <EXACT_MASS>
406.1910872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
45.84658095843176

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-chloro-5-[9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dien-1-yl]-4,6-dihydroxy-2-methylbenzaldehyde

> <JCHEM_LOGP>
6.915343894000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.5275397632665

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.841199659872736

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2220437792258

> <JCHEM_POLAR_SURFACE_AREA>
70.06

> <JCHEM_REFRACTIVITY>
117.1353

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-chloro-5-[9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dien-1-yl]-4,6-dihydroxy-2-methylbenzaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      16.210 -20.139   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.877 -20.909   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.877 -22.449   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.210 -23.219   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.210 -24.759   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.544 -25.529   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      18.878 -24.759   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      17.544 -27.069   0.000  0.00  0.00           C+0
HETATM    9 Cl   UNK     0      18.878 -27.839   0.000  0.00  0.00          Cl+0
HETATM   10  C   UNK     0      16.210 -27.839   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.210 -29.379   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.877 -27.069   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.543 -27.839   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.209 -27.069   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      14.877 -25.529   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      13.543 -24.759   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      13.543 -20.139   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.543 -18.599   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.209 -17.829   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.209 -16.289   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.543 -15.519   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.876 -15.519   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.876 -13.979   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.542 -13.209   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.002 -13.209   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.772 -11.875   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.889 -10.614   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.655 -10.614   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                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   26                                                       
CONECT   26   25   24   27   28                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₁ClO₄

Average Mass

406.9500 Da

Monoisotopic Mass

406.19109 Da

IUPAC Name

3-chloro-5-[9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dien-1-yl]-4,6-dihydroxy-2-methylbenzaldehyde

Traditional Name

3-chloro-5-[9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dien-1-yl]-4,6-dihydroxy-2-methylbenzaldehyde

CAS Registry Number

Not Available

SMILES

CC(CCC=C(C)CCC1OC1(C)C)=CCC1=C(O)C(Cl)=C(C)C(C=O)=C1O

InChI Identifier

InChI=1S/C23H31ClO4/c1-14(7-6-8-15(2)10-12-19-23(4,5)28-19)9-11-17-21(26)18(13-25)16(3)20(24)22(17)27/h8-9,13,19,26-27H,6-7,10-12H2,1-5H3

InChI Key

LMVCGMIGVKSDEQ-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
Ascochyta viciae	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

Aromatic monoterpenoid
Monocyclic monoterpenoid
Hydroxybenzaldehyde
Benzaldehyde
Benzoyl
4-halophenol
2-halophenol
M-cresol
2-chlorophenol
4-chlorophenol
Resorcinol
Chlorobenzene
Halobenzene
Aryl-aldehyde
Toluene
Phenol
Aryl halide
Benzenoid
Aryl chloride
Monocyclic benzene moiety
Vinylogous acid
Organoheterocyclic compound
Oxacycle
Dialkyl ether
Oxirane
Ether
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Aldehyde
Organooxygen compound
Organochloride
Organohalogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	6.92	ChemAxon
pKa (Strongest Acidic)	5.84	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	70.06 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	117.14 m³·mol⁻¹	ChemAxon
Polarizability	45.85 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	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

75046336

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-chloro-5-[9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dien-1-yl]-4,6-dihydroxy-2-methylbenzaldehyde (NP0180153)

MOL for NP0180153 (3-chloro-5-[9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dien-1-yl]-4,6-dihydroxy-2-methylbenzaldehyde)

3D MOL for NP0180153 (3-chloro-5-[9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dien-1-yl]-4,6-dihydroxy-2-methylbenzaldehyde)

3D SDF for NP0180153 (3-chloro-5-[9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dien-1-yl]-4,6-dihydroxy-2-methylbenzaldehyde)

3D-SDF for NP0180153 (3-chloro-5-[9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dien-1-yl]-4,6-dihydroxy-2-methylbenzaldehyde)

PDB for NP0180153 (3-chloro-5-[9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dien-1-yl]-4,6-dihydroxy-2-methylbenzaldehyde)

3D PDB for NP0180153 (3-chloro-5-[9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dien-1-yl]-4,6-dihydroxy-2-methylbenzaldehyde)

SMILES for NP0180153 (3-chloro-5-[9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dien-1-yl]-4,6-dihydroxy-2-methylbenzaldehyde)

INCHI for NP0180153 (3-chloro-5-[9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dien-1-yl]-4,6-dihydroxy-2-methylbenzaldehyde)

Structure for NP0180153 (3-chloro-5-[9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dien-1-yl]-4,6-dihydroxy-2-methylbenzaldehyde)

3D Structure for NP0180153 (3-chloro-5-[9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dien-1-yl]-4,6-dihydroxy-2-methylbenzaldehyde)