Showing Compound 4-Phenyl-1H,3H-naphtho[1,8-cd]pyran-1,3-dione (FDB021002)

Record Information

Version

1.0

Creation date

2010-04-08 22:15:24 UTC

Update date

2019-11-26 03:19:45 UTC

Primary ID

FDB021002

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

4-Phenyl-1H,3H-naphtho[1,8-cd]pyran-1,3-dione

Description

4-Phenyl-1H,3H-naphtho[1,8-cd]pyran-1,3-dione belongs to the class of organic compounds known as phenylnaphthalenes. Phenylnaphthalenes are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl group. 4-Phenyl-1H,3H-naphtho[1,8-cd]pyran-1,3-dione has been detected, but not quantified in, fruits. This could make 4-phenyl-1H,3H-naphtho[1,8-CD]pyran-1,3-dione a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 4-Phenyl-1H,3H-naphtho[1,8-cd]pyran-1,3-dione.

CAS Number

56252-04-1

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

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Showing 1 to 5 of 5 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.00059 g/L	ALOGPS
logP	3.84	ALOGPS
logP	4.06	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.37 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	78.95 m³·mol⁻¹	ChemAxon
Polarizability	28.09 Å³	ChemAxon
Number of Rings	4	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

C18H10O3

IUPAC name

6-phenyl-3-oxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione

InChI Identifier

InChI=1S/C18H10O3/c19-17-14-8-4-7-12-9-10-13(11-5-2-1-3-6-11)16(15(12)14)18(20)21-17/h1-10H

InChI Key

ISOSGRNBACDIEA-UHFFFAOYSA-N

Isomeric SMILES

O=C1OC(=O)C2=C(C=CC3=C2C1=CC=C3)C1=CC=CC=C1

Average Molecular Weight

274.2702

Monoisotopic Molecular Weight

274.062994186

Classification

Description

Belongs to the class of organic compounds known as phenylnaphthalenes. Phenylnaphthalenes are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl group.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenylnaphthalene
1,8-naphthalic anhydride
2-benzopyran
Benzopyran
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Carboxylic acid anhydride
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Subcellular:

Source:

Food

Biological:

Plant

Role

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 78.83%; H 3.67%; O 17.50%	DFC
Melting Point	Mp 241-243°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	4-Phenyl-1H,3H-naphtho[1,8-cd]pyran-1,3-dione, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0089-0090000000-e89dc867ec9f02225d4a	Spectrum
Predicted GC-MS	4-Phenyl-1H,3H-naphtho[1,8-cd]pyran-1,3-dione, 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	splash10-004i-0090000000-3caca8ebe30a4411431d	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0059-0090000000-799426161e35a3450ee6	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-2190000000-c6b4bc2f3a416e7fd1ce	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0090000000-6b49bce198e6423ed72d	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0090000000-e94892d00f74a4ff2dcf	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-0090000000-bd267284f24a33d79e83	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0090000000-86e2ec1f4e4fbb3bbea2	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0090000000-86e2ec1f4e4fbb3bbea2	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-0090000000-c7114c15ac4cb5f477cd	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0090000000-9b88e591128a669efd3f	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0090000000-9b88e591128a669efd3f	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0090000000-ffd75d37f471f22ccbed	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

9992823

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

11818168

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB41120

CRC / DFC (Dictionary of Food Compounds) ID

NHZ41-P:NHZ41-P

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

No data available in table

Showing 0 to 0 of 0 entries

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 4-Phenyl-1H,3H-naphtho[1,8-cd]pyran-1,3-dione (FDB021002)

Structure for FDB021002 (4-Phenyl-1H,3H-naphtho[1,8-cd]pyran-1,3-dione)