Showing Compound (3b,6b,8a,12a)-8,12-Epoxy-7(11)-eremophilene-6,8,12-trimethoxy-3-ol (FDB008655)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:11 UTC

Update date

2019-11-26 03:02:56 UTC

Primary ID

FDB008655

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

(3b,6b,8a,12a)-8,12-Epoxy-7(11)-eremophilene-6,8,12-trimethoxy-3-ol

Description

(3b,6b,8a,12a)-8,12-Epoxy-7(11)-eremophilene-6,8,12-trimethoxy-3-ol belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings (3b,6b,8a,12a)-8,12-Epoxy-7(11)-eremophilene-6,8,12-trimethoxy-3-ol has been detected, but not quantified in, green vegetables. This could make (3b,6b,8a,12a)-8,12-epoxy-7(11)-eremophilene-6,8,12-trimethoxy-3-ol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (3b,6b,8a,12a)-8,12-Epoxy-7(11)-eremophilene-6,8,12-trimethoxy-3-ol.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

Predicted Properties

Property	Value	Source
Water Solubility	0.25 g/L	ALOGPS
logP	1.67	ALOGPS
logP	2.24	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	14.94	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	57.15 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	87 m³·mol⁻¹	ChemAxon
Polarizability	36.33 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C18H30O5

IUPAC name

2,4,9a-trimethoxy-3,4a,5-trimethyl-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-6-ol

InChI Identifier

InChI=1S/C18H30O5/c1-10-14-15(20-4)17(3)11(2)13(19)8-7-12(17)9-18(14,22-6)23-16(10)21-5/h11-13,15-16,19H,7-9H2,1-6H3

InChI Key

CLQUNRBWTPVVAG-UHFFFAOYSA-N

Isomeric SMILES

COC1OC2(CC3CCC(O)C(C)C3(C)C(OC)C2=C1C)OC

Average Molecular Weight

326.4278

Monoisotopic Molecular Weight

326.20932407

Classification

Description

Belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthofurans

Sub Class

Not Available

Direct Parent

Naphthofurans

Alternative Parents

Substituents

Naphthofuran
Ketal
Dihydrofuran
Cyclic alcohol
Secondary alcohol
Oxacycle
Ether
Dialkyl ether
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Plant

Biological location:

Subcellular:

Cell and elements:

Extracellular

Process

Naturally occurring process:

Biological process:

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 66.23%; H 9.26%; O 24.51%	DFC
Melting Point	Not Available
Optical Rotation	[a]20D -39 (c, 0.21 in CHCl3)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	(3b,6b,8a,12a)-8,12-Epoxy-7(11)-eremophilene-6,8,12-trimethoxy-3-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0002-0191000000-c87e66b0c9cfd8af911e	Spectrum
Predicted GC-MS	(3b,6b,8a,12a)-8,12-Epoxy-7(11)-eremophilene-6,8,12-trimethoxy-3-ol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-014i-1049000000-d9d82692476eab2e7394	Spectrum
Predicted GC-MS	(3b,6b,8a,12a)-8,12-Epoxy-7(11)-eremophilene-6,8,12-trimethoxy-3-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(3b,6b,8a,12a)-8,12-Epoxy-7(11)-eremophilene-6,8,12-trimethoxy-3-ol, 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	splash10-056r-0049000000-286a384772a1b64d5a65	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05y0-2193000000-ba1a0785e6572c0e6351	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-8950000000-95fd19d3cb5fdd799ea8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-016r-8029000000-1ca3047b355f2939a523	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-056r-0097000000-cf9e102e55b9b5c01ecc	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0571-1590000000-c0b3647f446668cb823f	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0209000000-0d684b8d507475999f21	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0195000000-edf271207c945fdadd08	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-2950000000-2ab46f47a7cae1a009c6	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0019000000-6e851bfc62658a9c8481	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00b9-0019000000-9886739357bb067e2aca	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00gi-1695000000-8d1278b530bad648d94f	2021-09-23	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

HMDB31963

CRC / DFC (Dictionary of Food Compounds) ID

DOQ59-Y:DOS36-Z

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 (3b,6b,8a,12a)-8,12-Epoxy-7(11)-eremophilene-6,8,12-trimethoxy-3-ol (FDB008655)

Structure for FDB008655 ((3b,6b,8a,12a)-8,12-Epoxy-7(11)-eremophilene-6,8,12-trimethoxy-3-ol)