ContaminantDB: (R)-Oxypeucedanin

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 21:49:37 UTC

Update Date

2016-11-09 01:17:55 UTC

Accession Number

CHEM024632

Identification

Common Name

(R)-Oxypeucedanin

Class

Small Molecule

Description

(R)-Oxypeucedanin is found in herbs and spices. (R)-Oxypeucedanin is isolated from Angelica glauc

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
Amgard CPC	HMDB
Amgard CPC 405	HMDB
Black phosphorus	HMDB
Bonide blue death rat killer	HMDB
Common sense cockroach and rat preparations	HMDB
ECO2fume	HMDB
Exolit 385	HMDB
Exolit 405	HMDB
Exolit LPKN	HMDB
Exolit LPKN 275	HMDB
Exolit RP 605	HMDB
Exolit RP 650	HMDB
Exolit RP 652	HMDB
Exolit RP 654	HMDB
Exolit VPK-N 361	HMDB
FR-T 2 (Element)	HMDB
Gas-ex-b	HMDB
Hishigado	HMDB
Hishigado ap	HMDB
Hishigado CP	HMDB
Hishigado NP 10	HMDB
Hishigado PL	HMDB
Hostaflam RP 602	HMDB
Hostaflam RP 614	HMDB
Hostaflam RP 622	HMDB
Hostaflam RP 654	HMDB
Nova sol R 20	HMDB
Novaexcel 140	HMDB
Novaexcel 150	HMDB
Novaexcel F 5	HMDB
Novaexcel ST 100	HMDB
Novaexcel ST 140	HMDB
Novaexcel ST 300	HMDB
Novared 120uf	HMDB
Novared 120ufa	HMDB
Novared 120vfa	HMDB
Novared 140	HMDB
Novared 280	HMDB
Novared C 120	HMDB
Novared F 5	HMDB
Oxypeucedanin	HMDB
Phosphine	HMDB
Phosphine (fumigant)	HMDB
Phosphorus (red)	HMDB
PHOSPHORUS metal, 99.999%, red	HMDB
Phosphorus, amorphous	HMDB
Phosphorus, white	HMDB
Phosphorus-31	HMDB
Rat-nip	HMDB
Oxypeucadanin, (R)-(+)-isomer	HMDB
Oxypeucadanin, (S)-(-)-isomer	HMDB
Oxypeucadanin hydrate	HMDB
Oxypeucadanin	HMDB
Oxypeucedarin	HMDB
4-(2,3-Dihydroxy-3-methylbutoxy)-7H-furo(3,2-g)(1)benzopyran-7-one	HMDB

Chemical Formula

C₁₆H₁₄O₅

Average Molecular Mass

286.279 g/mol

Monoisotopic Mass

286.084 g/mol

CAS Registry Number

3173-02-2

IUPAC Name

4-[(3,3-dimethyloxiran-2-yl)methoxy]-7H-furo[3,2-g]chromen-7-one

Traditional Name

4-[(3,3-dimethyloxiran-2-yl)methoxy]furo[3,2-g]chromen-7-one

SMILES

CC1(C)OC1COC1=C2C=CC(=O)OC2=CC2=C1C=CO2

InChI Identifier

InChI=1S/C16H14O5/c1-16(2)13(21-16)8-19-15-9-3-4-14(17)20-12(9)7-11-10(15)5-6-18-11/h3-7,13H,8H2,1-2H3

InChI Key

QTAGQHZOLRFCBU-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Furanocoumarins

Direct Parent

Psoralens

Alternative Parents

Substituents

Psoralen
Benzopyran
1-benzopyran
Benzofuran
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Furan
Lactone
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.052 g/L	ALOGPS
logP	2.79	ALOGPS
logP	2.32	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	61.2 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	74.65 m³·mol⁻¹	ChemAxon
Polarizability	28.89 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fdo-9370000000-ba212a82c604298e7a11	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1090000000-9a62441281765dc2937c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-5090000000-679a16d82a5c237ca58a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-5920000000-f745046aa1802d326ac6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0f79-0090000000-0276fe8d4f2cf6a09bf7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0490000000-21dbeed560117c8c5381	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a59-0910000000-06c5b56d971bd3d4bdb8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-c2309c473ed29ebdc7af	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f79-0090000000-830ea8c1ff4ebfba1bd2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pb9-2930000000-9716abcf4cc48c836f41	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0090000000-5fe777fd006230f677fa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0090000000-ad2862cb9064408fae7f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-6890000000-c716dea4ef6d24e6db79	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0030622

FooDB ID

FDB012667

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Kavanaugh KM, Aisen AM, Fechner KP, Wroblewski L, Chenevert TL, Buda AJ: Effects of diltiazem on phosphate metabolism in ischemic and reperfused myocardium using phosphorus31 nuclear magnetic resonance spectroscopy in vivo. Am Heart J. 1989 Dec;118(6):1210-9.

2. Kavanaugh KM, Aisen AM, Fechner KP, Chenevert TL, Dunham WR, Buda AJ: Regional metabolism during coronary occlusion, reperfusion, and reocclusion using phosphorus31 nuclear magnetic resonance spectroscopy in the intact rabbit. Am Heart J. 1989 Jan;117(1):53-9.

3. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

(R)-Oxypeucedanin (CHEM024632)

Structure for CHEM024632: (R)-Oxypeucedanin