MiMeDB: Showing metabocard for Deoxyfunicone (MMDBc0010277)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 02:31:16 UTC

Update Date

2022-08-31 06:31:32 UTC

Metabolite ID

MMDBc0010277

Metabolite Identification

Common Name

Deoxyfunicone

Description

Deoxyfunicone belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group. Based on a literature review very few articles have been published on Deoxyfunicone.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152104312D          

 28 29  0  0  0  0            999 V2000
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    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
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    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
    2.8579    3.3000    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    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
    2.8579    0.8250    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   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
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   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
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  2  0  0  0  0
 11  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  7  2  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 14 10  2  0  0  0  0
 15  8  1  0  0  0  0
 15 14  1  0  0  0  0
 16  9  2  0  0  0  0
 17 13  2  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 13  1  0  0  0  0
 20 15  2  0  0  0  0
 21 18  2  0  0  0  0
 22 19  2  0  0  0  0
 23  2  1  0  0  0  0
 23 12  1  0  0  0  0
 24  3  1  0  0  0  0
 24 16  1  0  0  0  0
 25  4  1  0  0  0  0
 25 19  1  0  0  0  0
 26 10  1  0  0  0  0
 26 11  1  0  0  0  0
 27  5  1  0  0  0  0
 28  6  1  0  0  0  0
M  END


  Mrv1652305152104312D          

 28 29  0  0  0  0            999 V2000
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    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
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    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
    2.8579    3.3000    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    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
    2.8579    0.8250    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   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
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   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
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  2  0  0  0  0
 11  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  7  2  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 14 10  2  0  0  0  0
 15  8  1  0  0  0  0
 15 14  1  0  0  0  0
 16  9  2  0  0  0  0
 17 13  2  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 13  1  0  0  0  0
 20 15  2  0  0  0  0
 21 18  2  0  0  0  0
 22 19  2  0  0  0  0
 23  2  1  0  0  0  0
 23 12  1  0  0  0  0
 24  3  1  0  0  0  0
 24 16  1  0  0  0  0
 25  4  1  0  0  0  0
 25 19  1  0  0  0  0
 26 10  1  0  0  0  0
 26 11  1  0  0  0  0
 27  5  1  0  0  0  0
 28  6  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0010277

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(C)=C(\[H])C1=CC(=O)C(=CO1)C(=O)C1=C(C=C(OC)C=C1OC)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O7/c1-5-6-11-8-15(20)14(10-26-11)18(21)17-13(19(22)25-4)7-12(23-2)9-16(17)24-3/h5-10H,1-4H3/b6-5+

> <INCHI_KEY>
TZXWWWSFTQHNBQ-AATRIKPKSA-N

> <FORMULA>
C19H18O7

> <MOLECULAR_WEIGHT>
358.346

> <EXACT_MASS>
358.10525292

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
36.506058730807965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 3,5-dimethoxy-2-{4-oxo-6-[(1E)-prop-1-en-1-yl]-4H-pyran-3-carbonyl}benzoate

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
2.583945700666666

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.49783801316245

> <JCHEM_POLAR_SURFACE_AREA>
88.13000000000001

> <JCHEM_REFRACTIVITY>
96.68529999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3,5-dimethoxy-2-{4-oxo-6-[(1E)-prop-1-en-1-yl]pyran-3-carbonyl}benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   27  H   UNK     0       8.002  -3.080   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0      10.669   0.000   0.000  0.00  0.00           H+0
CONECT    1    5                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
CONECT    4   25                                                            
CONECT    5    1    6   27                                                  
CONECT    6    5   11   28                                                  
CONECT    7   12   13                                                       
CONECT    8   11   15                                                       
CONECT    9   12   16                                                       
CONECT   10   14   26                                                       
CONECT   11    6    8   26                                                  
CONECT   12    7    9   23                                                  
CONECT   13    7   17   19                                                  
CONECT   14   10   15   18                                                  
CONECT   15    8   14   20                                                  
CONECT   16    9   17   24                                                  
CONECT   17   13   16   18                                                  
CONECT   18   14   17   21                                                  
CONECT   19   13   22   25                                                  
CONECT   20   15                                                            
CONECT   21   18                                                            
CONECT   22   19                                                            
CONECT   23    2   12                                                       
CONECT   24    3   16                                                       
CONECT   25    4   19                                                       
CONECT   26   10   11                                                       
CONECT   27    5                                                            
CONECT   28    6                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

Synonyms

Not Available

Molecular Formula

C₁₉H₁₈O₇

Average Mass

358.346

Monoisotopic Mass

358.10525292

IUPAC Name

methyl 3,5-dimethoxy-2-{4-oxo-6-[(1E)-prop-1-en-1-yl]-4H-pyran-3-carbonyl}benzoate

Traditional Name

methyl 3,5-dimethoxy-2-{4-oxo-6-[(1E)-prop-1-en-1-yl]pyran-3-carbonyl}benzoate

CAS Registry Number

Not Available

SMILES

[H]\C(C)=C(\[H])C1=CC(=O)C(=CO1)C(=O)C1=C(C=C(OC)C=C1OC)C(=O)OC

InChI Identifier

InChI=1S/C19H18O7/c1-5-6-11-8-15(20)14(10-26-11)18(21)17-13(19(22)25-4)7-12(23-2)9-16(17)24-3/h5-10H,1-4H3/b6-5+

InChI Key

TZXWWWSFTQHNBQ-AATRIKPKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Aryl-phenylketones

Alternative Parents

Substituents

Aryl-phenylketone
M-methoxybenzoic acid or derivatives
Benzoate ester
Dimethoxybenzene
M-dimethoxybenzene
Benzoic acid or derivatives
Anisole
Phenoxy compound
Benzoyl
Phenol ether
Methoxybenzene
Pyranone
Alkyl aryl ether
Monocyclic benzene moiety
Pyran
Benzenoid
Methyl ester
Heteroaromatic compound
Cyclic ketone
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Ether
Aldehyde
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0089 g/L	ALOGPS
logP	2.51	ALOGPS
logP	2.58	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	88.13 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	96.69 m³·mol⁻¹	ChemAxon
Polarizability	36.51 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

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5293829

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6918636

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Deoxyfunicone (MMDBc0010277)

MOL for #<Metabolite:0x00007f470582e0f8>

3D MOL for #<Metabolite:0x00007f470582e0f8>

3D SDF for #<Metabolite:0x00007f470582e0f8>

3D-SDF for #<Metabolite:0x00007f470582e0f8>

PDB for #<Metabolite:0x00007f470582e0f8>

3D PDB for #<Metabolite:0x00007f470582e0f8>

SMILES for #<Metabolite:0x00007f470582e0f8>

INCHI for #<Metabolite:0x00007f470582e0f8>

Structure for #<Metabolite:0x00007f470582e0f8>

3D Structure for #<Metabolite:0x00007f470582e0f8>