Showing Compound Diosbulbin G (FDB015724)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:01 UTC

Update date

2019-11-26 03:12:06 UTC

Primary ID

FDB015724

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Diosbulbin G

Description

Diosbulbin G belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Diosbulbin G has been detected, but not quantified in, root vegetables. This could make diosbulbin g a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Diosbulbin G.

CAS Number

67567-15-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

Predicted Properties

Property	Value	Source
Water Solubility	0.3 g/L	ALOGPS
logP	1.51	ALOGPS
logP	1.27	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	15.22	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	85.97 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	85.21 m³·mol⁻¹	ChemAxon
Polarizability	35.49 Å³	ChemAxon
Number of Rings	5	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

C19H22O6

IUPAC name

4-(furan-3-yl)-14-hydroxy-2-methyl-5,10-dioxatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadecane-6,11-dione

InChI Identifier

InChI=1S/C19H22O6/c1-19-7-15(9-2-3-23-8-9)25-18(22)13(19)6-14-16-11(17(21)24-14)4-10(20)5-12(16)19/h2-3,8,10-16,20H,4-7H2,1H3

InChI Key

GFUMUSWDMNZQDZ-UHFFFAOYSA-N

Isomeric SMILES

CC12CC(OC(=O)C1CC1OC(=O)C3CC(O)CC2C13)C1=COC=C1

Average Molecular Weight

346.3744

Monoisotopic Molecular Weight

346.141638436

Classification

Description

Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five 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

Naphthopyrans

Sub Class

Not Available

Direct Parent

Naphthopyrans

Alternative Parents

Substituents

Naphthopyran
Naphthalene
Delta valerolactone
Delta_valerolactone
Dicarboxylic acid or derivatives
Gamma butyrolactone
Oxane
Pyran
Heteroaromatic compound
Cyclic alcohol
Furan
Tetrahydrofuran
Lactone
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Oxacycle
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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 65.88%; H 6.40%; O 27.71%	DFC
Melting Point	Mp 215-217°	DFC
Optical Rotation	[a]D -36 (c, 0.26 in MeOH)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Diosbulbin G, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0pyi-3359000000-64a41e90fdce9978e633	Spectrum
Predicted GC-MS	Diosbulbin G, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-05ir-5269100000-426dc0f451986f99b5dd	Spectrum
Predicted GC-MS	Diosbulbin G, 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	splash10-004j-0019000000-2739de1ae43c4873f102	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fc1-2069000000-2eddac08841db638ee29	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0bta-5391000000-adbfaf5494c70bd5e249	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0f6t-0019000000-d732d0d8fd1d859ac62b	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f92-1039000000-0eac912d22b04d488fbd	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-066r-1090000000-f72ec268d40b3f0c3473	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0009000000-4596b1ec701d08b3219b	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-1009000000-8500bfbd137c3d14dc4b	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-9076000000-6e86800ec068f6aec785	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0019000000-fcad197d3834e495e203	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f92-0069000000-dbf86b815d74d4d5f13a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udl-2096000000-b0dee15dbb17d2b8505c	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

291649

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

329252

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB36782

CRC / DFC (Dictionary of Food Compounds) ID

KGR69-B:KGR68-A

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 Diosbulbin G (FDB015724)

Structure for FDB015724 (Diosbulbin G)