Showing Compound Mollicellin C (FDB011369)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:36 UTC

Update date

2018-05-28 22:27:27 UTC

Primary ID

FDB011369

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Mollicellin C

Description

Mollicellin C belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). Based on a literature review a significant number of articles have been published on Mollicellin C.

CAS Number

68436-82-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

Predicted Properties

Property	Value	Source
Water Solubility	0.01 g/L	ALOGPS
logP	3.28	ALOGPS
logP	5.18	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	7.26	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	119.36 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	110.14 m³·mol⁻¹	ChemAxon
Polarizability	41.23 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C22H20O8

IUPAC name

7,14-dihydroxy-6-methoxy-4,12-dimethyl-5-(3-methylbut-2-enoyl)-10-oxo-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaene-15-carbaldehyde

InChI Identifier

InChI=1S/C22H20O8/c1-9(2)6-14(25)16-11(4)18-21(17(26)20(16)28-5)30-22(27)15-10(3)7-13(24)12(8-23)19(15)29-18/h6-8,24,26H,1-5H3

InChI Key

RPSLZGPKLQLZGH-UHFFFAOYSA-N

Isomeric SMILES

COC1=C(O)C2=C(OC3=C(C(C)=CC(O)=C3C=O)C(=O)O2)C(C)=C1C(=O)C=C(C)C

Average Molecular Weight

412.3894

Monoisotopic Molecular Weight

412.115817616

Classification

Description

Belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Depsides and depsidones

Sub Class

Not Available

Direct Parent

Depsides and depsidones

Alternative Parents

Substituents

Depsidone
Diaryl ether
Anisole
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
1,4-dioxepine
Alkyl aryl ether
Aryl-aldehyde
Dioxepine
Benzenoid
Acryloyl-group
Vinylogous acid
Alpha,beta-unsaturated ketone
Enone
Carboxylic acid ester
Lactone
Ketone
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Ether
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aldehyde
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

aromatic ether (CHEBI:68802 )
organic heterotricyclic compound (CHEBI:68802 )
enone (CHEBI:68802 )
polyphenol (CHEBI:68802 )
aromatic ketone (CHEBI:68802 )
aldehyde (CHEBI:68802 )
depsidones (CHEBI:68802 )

Ontology

Food

Biological:

Plant

Role

Industrial application:

Household products:

Antimicrobial agent:

Antimalarial

Pharmaceutical industry:

Antineoplastic agent:

Antitumor

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 64.07%; H 4.89%; O 31.04%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Mollicellin C, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0f8a-0309000000-2e00a679c7c203a45d07	Spectrum
Predicted GC-MS	Mollicellin C, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-3160390000-1ce3a3b42208bbba12f4	Spectrum
Predicted GC-MS	Mollicellin C, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Mollicellin C, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-1117900000-010c2f68843096f48e44	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-08gj-5319200000-ca061e03d5d94663baa7	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06si-6911000000-c0ae4c5ace1d870efeb7	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1102900000-c2aaa99c0c4621ab28e1	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-090r-6339500000-77ba2201ed71ae3f9fc7	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4j-4911000000-e8a7195eca4a9bc8493e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03k9-0009500000-140449c60587a3e3373b	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-08fs-0009300000-73199621953339546f73	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0k96-1409000000-a710f0c49bd6b7490b7d	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0005900000-6c9c8de12751895254bb	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03fs-0029200000-4399f90e2700121e2bb1	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0v4i-1249000000-49d344626abc3fc71e66	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB33341

CRC / DFC (Dictionary of Food Compounds) ID

GNJ72-O:GNJ72-O

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

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Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Mollicellin C (FDB011369)

Structure for FDB011369 (Mollicellin C)