NP-MRD: Showing NP-Card for 1-(2-Methoxy-3,4-methylenedioxyphenyl)-1-propanone (NP0336162)

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Record Information

Version

2.0

Created at

2024-09-11 05:01:27 UTC

Updated at

2024-09-11 05:01:27 UTC

NP-MRD ID

NP0336162

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-(2-Methoxy-3,4-methylenedioxyphenyl)-1-propanone

Description

1-(2-Methoxy-3,4-methylenedioxyphenyl)-1-propanone belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. 1-(2-Methoxy-3,4-methylenedioxyphenyl)-1-propanone is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 1-(2-Methoxy-3,4-methylenedioxyphenyl)-1-propanone has been detected, but not quantified in, herbs and spices. This could make 1-(2-methoxy-3,4-methylenedioxyphenyl)-1-propanone a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061309422D          

 15 16  0  0  0  0            999 V2000
    6.1368   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  8  2  0  0  0  0
 13  2  1  0  0  0  0
 13 10  1  0  0  0  0
 14  6  1  0  0  0  0
 14  9  1  0  0  0  0
 15  6  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336162

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(=O)C1=C(OC)C2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O4/c1-3-8(12)7-4-5-9-11(10(7)13-2)15-6-14-9/h4-5H,3,6H2,1-2H3

> <INCHI_KEY>
QMCIDBYMJALLQD-UHFFFAOYSA-N

> <FORMULA>
C11H12O4

> <MOLECULAR_WEIGHT>
208.2106

> <EXACT_MASS>
208.073558872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
21.2707309131423

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-methoxy-2H-1,3-benzodioxol-5-yl)propan-1-one

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.6969913836666666

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.239396470208234

> <JCHEM_PKA_STRONGEST_BASIC>
-4.563259012710279

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
53.31780000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-methoxy-2H-1,3-benzodioxol-5-yl)propan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      11.455  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.787  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.122   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.788  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.788  -2.310   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       6.121  -2.310   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       3.322   2.016   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       3.322  -0.476   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   13                                                            
CONECT    3    1    8                                                       
CONECT    4    5    7                                                       
CONECT    5    4    9                                                       
CONECT    6   14   15                                                       
CONECT    7    4    8   10                                                  
CONECT    8    3    7   12                                                  
CONECT    9    5   11   14                                                  
CONECT   10    7   11   13                                                  
CONECT   11    9   10   15                                                  
CONECT   12    8                                                            
CONECT   13    2   10                                                       
CONECT   14    6    9                                                       
CONECT   15    6   11                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₁H₁₂O₄

Average Mass

208.2106 Da

Monoisotopic Mass

208.07356 Da

IUPAC Name

1-(4-methoxy-2H-1,3-benzodioxol-5-yl)propan-1-one

Traditional Name

1-(4-methoxy-2H-1,3-benzodioxol-5-yl)propan-1-one

CAS Registry Number

Not Available

SMILES

CCC(=O)C1=C(OC)C2=C(OCO2)C=C1

InChI Identifier

InChI=1S/C11H12O4/c1-3-8(12)7-4-5-9-11(10(7)13-2)15-6-14-9/h4-5H,3,6H2,1-2H3

InChI Key

QMCIDBYMJALLQD-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxoles

Sub Class

Not Available

Direct Parent

Benzodioxoles

Alternative Parents

Substituents

Benzodioxole
Aryl alkyl ketone
Aryl ketone
Anisole
Alkyl aryl ether
Benzenoid
Ketone
Oxacycle
Ether
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen 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	1.69	ALOGPS
logP	1.7	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	16.24	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	44.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	53.32 m³·mol⁻¹	ChemAxon
Polarizability	21.27 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

HMDB0037308

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB016327

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

129836737

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 1-(2-Methoxy-3,4-methylenedioxyphenyl)-1-propanone (NP0336162)

MOL for NP0336162 (1-(2-Methoxy-3,4-methylenedioxyphenyl)-1-propanone)

3D MOL for NP0336162 (1-(2-Methoxy-3,4-methylenedioxyphenyl)-1-propanone)

3D SDF for NP0336162 (1-(2-Methoxy-3,4-methylenedioxyphenyl)-1-propanone)

3D-SDF for NP0336162 (1-(2-Methoxy-3,4-methylenedioxyphenyl)-1-propanone)

PDB for NP0336162 (1-(2-Methoxy-3,4-methylenedioxyphenyl)-1-propanone)

3D PDB for NP0336162 (1-(2-Methoxy-3,4-methylenedioxyphenyl)-1-propanone)

SMILES for NP0336162 (1-(2-Methoxy-3,4-methylenedioxyphenyl)-1-propanone)

INCHI for NP0336162 (1-(2-Methoxy-3,4-methylenedioxyphenyl)-1-propanone)

Structure for NP0336162 (1-(2-Methoxy-3,4-methylenedioxyphenyl)-1-propanone)

3D Structure for NP0336162 (1-(2-Methoxy-3,4-methylenedioxyphenyl)-1-propanone)