NP-MRD: Showing NP-Card for 2,6-dimethoxy-4-(3-oxoprop-1-en-1-yl)phenyl acetate (NP0265875)

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Record Information

Version

2.0

Created at

2022-09-08 10:01:08 UTC

Updated at

2022-09-08 10:01:09 UTC

NP-MRD ID

NP0265875

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,6-dimethoxy-4-(3-oxoprop-1-en-1-yl)phenyl acetate

Description

CTK2G2510 belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. 2,6-dimethoxy-4-(3-oxoprop-1-en-1-yl)phenyl acetate is found in Diospyros maritima. CTK2G2510 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 32 32  0  0  0  0  0  0  0  0999 V2000
   -2.1773    3.0764    0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1781    1.6764    0.4254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0341    0.9078    0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156    1.4987    0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3848    0.7225    0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6735    1.3735    0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8008    0.7088    0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0906    1.4059    0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0871    2.6393    0.7787 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2316   -0.6226    0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0267   -1.2145    0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1217   -2.5689   -0.0410 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0355   -3.3620   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1741   -0.4530    0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4521   -0.9695    0.0849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0276   -1.0662   -1.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3928   -1.6038   -1.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3476   -0.6747   -2.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1737    3.4196    0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9838    3.5367   -0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3982    3.3772    1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3331    2.5672    0.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7334    2.4553    0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8052   -0.3599    0.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    0.8452    0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0739   -1.2608    0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7229   -3.0021   -0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6298   -3.3740    0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7917   -4.4161   -0.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0477   -1.3394   -0.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7948   -1.2040   -2.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2986   -2.7191   -1.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  5 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 14  3  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
 10 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
 17 30  1  0
 17 31  1  0
 17 32  1  0
M  END


  Mrv1533004161513102D          

 18 18  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    1.4289    0.8250    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5 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
 11 14  2  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0265875

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C=CC=O)=CC(OC)=C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H14O5/c1-9(15)18-13-11(16-2)7-10(5-4-6-14)8-12(13)17-3/h4-8H,1-3H3

> <INCHI_KEY>
ZUJSHYQIANYKJH-UHFFFAOYSA-N

> <FORMULA>
C13H14O5

> <MOLECULAR_WEIGHT>
250.25

> <EXACT_MASS>
250.084123551

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
25.37877523094793

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-dimethoxy-4-(3-oxoprop-1-en-1-yl)phenyl acetate

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
1.269388450666666

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.291055110038281

> <JCHEM_POLAR_SURFACE_AREA>
61.830000000000005

> <JCHEM_REFRACTIVITY>
66.19330000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dimethoxy-4-(3-oxoprop-1-en-1-yl)phenyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    5   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11    3   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₃H₁₄O₅

Average Mass

250.2500 Da

Monoisotopic Mass

250.08412 Da

IUPAC Name

2,6-dimethoxy-4-(3-oxoprop-1-en-1-yl)phenyl acetate

Traditional Name

2,6-dimethoxy-4-(3-oxoprop-1-en-1-yl)phenyl acetate

CAS Registry Number

Not Available

SMILES

COC1=CC(C=CC=O)=CC(OC)=C1OC(C)=O

InChI Identifier

InChI=1S/C13H14O5/c1-9(15)18-13-11(16-2)7-10(5-4-6-14)8-12(13)17-3/h4-8H,1-3H3

InChI Key

ZUJSHYQIANYKJH-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
Diospyros maritima	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol esters

Sub Class

Not Available

Direct Parent

Phenol esters

Alternative Parents

Substituents

M-dimethoxybenzene
Dimethoxybenzene
Phenol ester
Cinnamaldehyde
Phenoxy compound
Anisole
Methoxybenzene
Styrene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Alpha,beta-unsaturated aldehyde
Enal
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Aldehyde
Organic oxygen compound
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	2.14	ALOGPS
logP	1.27	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	61.83 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	66.19 m³·mol⁻¹	ChemAxon
Polarizability	25.38 Å³	ChemAxon
Number of Rings	1	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

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

71402259

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,6-dimethoxy-4-(3-oxoprop-1-en-1-yl)phenyl acetate (NP0265875)

MOL for NP0265875 (2,6-dimethoxy-4-(3-oxoprop-1-en-1-yl)phenyl acetate)

3D MOL for NP0265875 (2,6-dimethoxy-4-(3-oxoprop-1-en-1-yl)phenyl acetate)

3D SDF for NP0265875 (2,6-dimethoxy-4-(3-oxoprop-1-en-1-yl)phenyl acetate)

3D-SDF for NP0265875 (2,6-dimethoxy-4-(3-oxoprop-1-en-1-yl)phenyl acetate)

PDB for NP0265875 (2,6-dimethoxy-4-(3-oxoprop-1-en-1-yl)phenyl acetate)

3D PDB for NP0265875 (2,6-dimethoxy-4-(3-oxoprop-1-en-1-yl)phenyl acetate)

SMILES for NP0265875 (2,6-dimethoxy-4-(3-oxoprop-1-en-1-yl)phenyl acetate)

INCHI for NP0265875 (2,6-dimethoxy-4-(3-oxoprop-1-en-1-yl)phenyl acetate)

Structure for NP0265875 (2,6-dimethoxy-4-(3-oxoprop-1-en-1-yl)phenyl acetate)

3D Structure for NP0265875 (2,6-dimethoxy-4-(3-oxoprop-1-en-1-yl)phenyl acetate)