NP-MRD: Showing NP-Card for (2e,6e)-2,6-dimethyl-8-[(2-oxochromen-7-yl)oxy]octa-2,6-dienal (NP0269182)

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Record Information

Version

2.0

Created at

2022-09-08 14:33:32 UTC

Updated at

2022-09-08 14:33:32 UTC

NP-MRD ID

NP0269182

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e,6e)-2,6-dimethyl-8-[(2-oxochromen-7-yl)oxy]octa-2,6-dienal

Description

7-[[(2E,6E)-7-Formyl-3-methyl-2,6-octadienyl]oxy]-2H-1-benzopyran-2-one belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. (2e,6e)-2,6-dimethyl-8-[(2-oxochromen-7-yl)oxy]octa-2,6-dienal is found in Citrus hassaku. Based on a literature review very few articles have been published on 7-[[(2E,6E)-7-Formyl-3-methyl-2,6-octadienyl]oxy]-2H-1-benzopyran-2-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 43 44  0  0  0  0  0  0  0  0999 V2000
   -3.3768    1.5782    1.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4084    0.6178    0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5790    1.0532   -0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4649    0.2541   -0.5198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2001   -0.6513    0.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0165   -1.0613    1.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2276   -2.0562    0.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7777   -1.4754   -0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6461   -0.9919   -1.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4296   -1.4066   -0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1858   -0.8644   -1.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9867    0.2225   -1.5676 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444    0.2073   -0.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7247   -0.9114   -0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9065   -0.8877    0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5377    0.3176    0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7246    0.3736    1.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3104    1.6004    1.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7111    2.6948    0.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2960    3.8170    1.1864 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6021    2.6190    0.3133 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9780    1.4628    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8114    1.4307   -0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2095    1.5871    2.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7206    2.5970    0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4192    1.4301    0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6867    2.0922   -0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9436   -1.3796    0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3149   -0.2328    1.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2755   -1.6012    2.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3950   -2.5023    1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9266   -2.8938    0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6985   -1.3300   -1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3637   -1.4261   -2.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6485    0.1048   -1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1962   -1.7579    0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5618   -0.6649   -2.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7834   -1.7326   -2.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931   -1.8774   -0.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3279   -1.7912    0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1331   -0.5433    1.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2461    1.6557    2.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915    2.3232   -1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  2  2  0
  2  1  1  0
  2  3  1  0
  3  4  2  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 13  1  0
 22 16  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
  7 31  1  0
  7 32  1  0
  6 29  1  0
  6 30  1  0
  5 28  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 14 39  1  0
 15 40  1  0
 17 41  1  0
 18 42  1  0
 23 43  1  0
M  END


  Mrv1652309082216332D          

 23 24  0  0  0  0            999 V2000
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  2  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  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  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0269182

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(CC\C=C(/C)C=O)=C/COC1=CC=C2C=CC(=O)OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20O4/c1-14(4-3-5-15(2)13-20)10-11-22-17-8-6-16-7-9-19(21)23-18(16)12-17/h5-10,12-13H,3-4,11H2,1-2H3/b14-10+,15-5+

> <INCHI_KEY>
OZFTXBJNAKKHNE-QNCWQPSJSA-N

> <FORMULA>
C19H20O4

> <MOLECULAR_WEIGHT>
312.365

> <EXACT_MASS>
312.136159124

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
34.71450896216862

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,6E)-2,6-dimethyl-8-[(2-oxo-2H-chromen-7-yl)oxy]octa-2,6-dienal

> <JCHEM_LOGP>
3.679725061

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.092920948176676

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
91.72439999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E,6E)-2,6-dimethyl-8-[(2-oxochromen-7-yl)oxy]octa-2,6-dienal

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0     -10.669  -4.620   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   23                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   16   23                                                  
CONECT   23   22   13                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₀O₄

Average Mass

312.3650 Da

Monoisotopic Mass

312.13616 Da

IUPAC Name

(2E,6E)-2,6-dimethyl-8-[(2-oxo-2H-chromen-7-yl)oxy]octa-2,6-dienal

Traditional Name

(2E,6E)-2,6-dimethyl-8-[(2-oxochromen-7-yl)oxy]octa-2,6-dienal

CAS Registry Number

Not Available

SMILES

C\C(CC\C=C(/C)C=O)=C/COC1=CC=C2C=CC(=O)OC2=C1

InChI Identifier

InChI=1S/C19H20O4/c1-14(4-3-5-15(2)13-20)10-11-22-17-8-6-16-7-9-19(21)23-18(16)12-17/h5-10,12-13H,3-4,11H2,1-2H3/b14-10+,15-5+

InChI Key

OZFTXBJNAKKHNE-QNCWQPSJSA-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
Citrus hassaku	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Coumarin
Aromatic monoterpenoid
Benzopyran
Bicyclic monoterpenoid
Monoterpenoid
1-benzopyran
Phenol ether
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Enal
Heteroaromatic compound
Alpha,beta-unsaturated aldehyde
Lactone
Organoheterocyclic compound
Ether
Oxacycle
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aldehyde
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	3.68	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	91.72 m³·mol⁻¹	ChemAxon
Polarizability	34.71 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

8556242

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

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PubChem Compound

10380799

PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for (2e,6e)-2,6-dimethyl-8-[(2-oxochromen-7-yl)oxy]octa-2,6-dienal (NP0269182)

MOL for NP0269182 ((2e,6e)-2,6-dimethyl-8-[(2-oxochromen-7-yl)oxy]octa-2,6-dienal)

3D MOL for NP0269182 ((2e,6e)-2,6-dimethyl-8-[(2-oxochromen-7-yl)oxy]octa-2,6-dienal)

3D SDF for NP0269182 ((2e,6e)-2,6-dimethyl-8-[(2-oxochromen-7-yl)oxy]octa-2,6-dienal)

3D-SDF for NP0269182 ((2e,6e)-2,6-dimethyl-8-[(2-oxochromen-7-yl)oxy]octa-2,6-dienal)

PDB for NP0269182 ((2e,6e)-2,6-dimethyl-8-[(2-oxochromen-7-yl)oxy]octa-2,6-dienal)

3D PDB for NP0269182 ((2e,6e)-2,6-dimethyl-8-[(2-oxochromen-7-yl)oxy]octa-2,6-dienal)

SMILES for NP0269182 ((2e,6e)-2,6-dimethyl-8-[(2-oxochromen-7-yl)oxy]octa-2,6-dienal)

INCHI for NP0269182 ((2e,6e)-2,6-dimethyl-8-[(2-oxochromen-7-yl)oxy]octa-2,6-dienal)

Structure for NP0269182 ((2e,6e)-2,6-dimethyl-8-[(2-oxochromen-7-yl)oxy]octa-2,6-dienal)

3D Structure for NP0269182 ((2e,6e)-2,6-dimethyl-8-[(2-oxochromen-7-yl)oxy]octa-2,6-dienal)