Showing Compound 6-O-Methylarmillaridin (FDB014407)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:15 UTC

Update date

2019-11-26 03:09:59 UTC

Primary ID

FDB014407

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

6-O-Methylarmillaridin

Description

6-O-Methylarmillaridin belongs to the class of organic compounds known as melleolides and analogues. Melleolides and analogues are compounds with a structure characterized by the presence of a 2-hydroxy-4-methoxy-6-methylbenzoic acid derivative linked to a 3,6,6,7b-tetramethyl-cyclobuta[e]indene moiety. Based on a literature review a small amount of articles have been published on 6-O-Methylarmillaridin.

CAS Number

126006-70-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
3-Formyl-2a-methoxy-6,6,7b-trimethyl-1H,2H,2ah,4ah,5H,6H,7H,7ah,7BH-cyclobuta[e]inden-2-yl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoic acid	Generator
4-O-Methylarmillaridin	HMDB
6-O-Methylarmillaridin	db_source

Showing 1 to 3 of 3 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.0016 g/L	ALOGPS
logP	5.15	ALOGPS
logP	5.5	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	9.33	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	82.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	122.09 m³·mol⁻¹	ChemAxon
Polarizability	49.4 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Chemical Formula

C25H31ClO6

IUPAC name

3-formyl-2a-methoxy-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate

InChI Identifier

InChI=1S/C25H31ClO6/c1-13-20(17(28)8-18(30-5)21(13)26)22(29)32-19-11-24(4)16-10-23(2,3)9-14(16)7-15(12-27)25(19,24)31-6/h7-8,12,14,16,19,28H,9-11H2,1-6H3

InChI Key

OFHJKWNSOIQOPB-UHFFFAOYSA-N

Isomeric SMILES

COC1=C(Cl)C(C)=C(C(=O)OC2CC3(C)C4CC(C)(C)CC4C=C(C=O)C23OC)C(O)=C1

Average Molecular Weight

462.963

Monoisotopic Molecular Weight

462.180916431

Classification

Description

Belongs to the class of organic compounds known as melleolides and analogues. Melleolides and analogues are compounds with a structure characterized by the presence of a 2-hydroxy-4-methoxy-6-methylbenzoic acid derivative linked to a 3,6,6,7b-tetramethyl-cyclobuta[e]indene moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Melleolides and analogues

Alternative Parents

Substituents

Melleolide-skeleton
O-hydroxybenzoic acid ester
P-methoxybenzoic acid or derivatives
Methoxyphenol
Benzoate ester
Salicylic acid or derivatives
3-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
Benzoic acid or derivatives
Benzoyl
4-halophenol
Phenoxy compound
M-cresol
Anisole
4-chlorophenol
Phenol ether
Methoxybenzene
Alkyl aryl ether
Chlorobenzene
Halobenzene
Phenol
1-hydroxy-2-unsubstituted benzenoid
Toluene
Aryl halide
Monocyclic benzene moiety
Aryl chloride
Benzenoid
Vinylogous acid
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Dialkyl ether
Aldehyde
Organohalogen compound
Organochloride
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Cell and elements:

Extracellular

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

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 64.86%; H 6.75%; Cl 7.66%; O 20.73%	DFC
Melting Point	Mp 132-136°	DFC
Optical Rotation	[a]21D +74 (c, 0.2 in MeOH)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	6-O-Methylarmillaridin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-014i-0290000000-e0fe00d6f19ce158394e	Spectrum
Predicted GC-MS	6-O-Methylarmillaridin, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-014i-0290000000-13f1672b68aa3cd13095	Spectrum
Predicted GC-MS	6-O-Methylarmillaridin, 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	splash10-03dj-0340900000-b354cfa6a4bf41b4035e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-2980500000-af37e0cb3548464dd75f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kb-1910100000-4438fb0a6625e38bf1f7	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0230900000-654a183a043bf5118418	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-044j-0780900000-f2413b7e8e8528a009d2	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00xr-1950000000-92fd963f615ed7c21abb	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03xs-0490700000-5b26483fdeccfb4ef24f	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-2942300000-b7732b2c9f1dd4778790	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0012-6960100000-cccbaf4328483139546a	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0000900000-772f2941032192e4f636	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0229-1960800000-fb45111c1bd0e7f9c38f	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a59-7910200000-cace0f7c307f49614d38	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB35690

CRC / DFC (Dictionary of Food Compounds) ID

JTK26-F:JQD42-D

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

Processing...

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 6-O-Methylarmillaridin (FDB014407)

Structure for FDB014407 (6-O-Methylarmillaridin)