Showing Compound (R)-Byakangelicin (FDB002557)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:25 UTC

Update date

2019-11-26 02:57:36 UTC

Primary ID

FDB002557

Secondary Accession Numbers

FDB018387

Chemical Information

FooDB Name

(R)-Byakangelicin

Description

Mukurozidiol belongs to the class of organic compounds known as 5-methoxypsoralens. These are psoralens containing a methoxy group attached at the C5 position of the psoralen group. Mukurozidiol has been detected, but not quantified in, a few different foods, such as citrus, herbs and spices, and lemons (Citrus limon). This could make mukurozidiol a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Mukurozidiol.

CAS Number

482-25-7

Structure

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

Synonyms

Synonym	Source
Biacangelicin	HMDB
Bjacangelicin	HMDB
Bjakangelicin	HMDB
Byak-angelicin	HMDB
Byakangelicin	HMDB
Byankagelicine	HMDB
(R)-Byakangelicin	manual
(R)-Mukurozidiol	db_source

Predicted Properties

Property	Value	Source
Water Solubility	0.33 g/L	ALOGPS
logP	1.79	ALOGPS
logP	1	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	13.2	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	98.36 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	84.63 m³·mol⁻¹	ChemAxon
Polarizability	33.46 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

C17H18O7

IUPAC name

9-(2,3-dihydroxy-3-methylbutoxy)-4-methoxy-7H-furo[3,2-g]chromen-7-one

InChI Identifier

InChI=1S/C17H18O7/c1-17(2,20)11(18)8-23-16-14-10(6-7-22-14)13(21-3)9-4-5-12(19)24-15(9)16/h4-7,11,18,20H,8H2,1-3H3

InChI Key

PKRPFNXROFUNDE-UHFFFAOYSA-N

Isomeric SMILES

COC1=C2C=CC(=O)OC2=C(OCC(O)C(C)(C)O)C2=C1C=CO2

Average Molecular Weight

334.3206

Monoisotopic Molecular Weight

334.10525293

Classification

Description

Belongs to the class of organic compounds known as 5-methoxypsoralens. These are psoralens containing a methoxy group attached at the C5 position of the psoralen group.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Furanocoumarins

Direct Parent

5-methoxypsoralens

Alternative Parents

Substituents

5-methoxypsoralen
Benzopyran
1-benzopyran
Benzofuran
Anisole
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Tertiary alcohol
Furan
Heteroaromatic compound
Secondary alcohol
Lactone
1,2-diol
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 61.07%; H 5.43%; O 33.50%	DFC
Melting Point	Mp 117-118°	DFC
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	[a]25D +24.6 (Py)	DFC
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	(R)-Byakangelicin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4i-9021000000-12ad37832d5b3de8a251	Spectrum
Predicted GC-MS	(R)-Byakangelicin, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-01qi-9733800000-d31e4a379f71b1469a37	Spectrum
Predicted GC-MS	(R)-Byakangelicin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(R)-Byakangelicin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - , positive	splash10-001i-0390000000-c586449ed45eaee81d8a	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - , positive	splash10-001i-0290000000-796c6a46fff10057402a	2017-09-14	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kr-1019000000-3e264c7c7edefbc26387	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fri-6379000000-510238678d6075731097	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0159-5190000000-373623545e67ed55afe5	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-1179000000-ed28fa0609b236d64228	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01q9-0190000000-f8292e207a57ca902087	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01p9-1690000000-b0fdb0d762b64ab18847	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0019000000-729d33fafdc4746072bf	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0090000000-e840455dd074d6704a7d	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-1090000000-b2c6e785182b030b7295	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001r-0094000000-db20911d6dfaa342a6b3	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0090000000-67e39f66dccaa4f22478	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-2191000000-53148137c244da57086a	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

C09141

Pubchem Compound ID

10211

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

HFQ00-H:CMK06-D

EAFUS ID

Not Available

Dr. Duke ID

BYAKANGELICIN

BIGG ID

Not Available

KNApSAcK ID

C00002453

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

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Descriptor	ID	Definition	Reference
anti estrogenic	35222	A substance that diminishes the rate of a chemical reaction.	DUKE
anti gonadotropic			DUKE
anti histaminic	37956	Histamine antagonists are the drugs that bind to but do not activate histamine receptors, thereby blocking the actions of histamine or histamine agonists.	DUKE
anti lipogenic			DUKE
calcium antagonist	48706	Substance that attaches to and blocks cell receptors that normally bind naturally occurring substances.	DUKE