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Showing Compound (R)-Byakangelicin (FDB002557)

Record Information
Version1.0
Creation date2010-04-08 22:05:25 UTC
Update date2025-11-18 22:38:17 UTC
Primary IDFDB002557
Secondary Accession Numbers
  • FDB018387
Chemical Information
FooDB Name(R)-Byakangelicin
DescriptionMukurozidiol 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 Number482-25-7
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
BiacangelicinHMDB
BjacangelicinHMDB
BjakangelicinHMDB
Byak-angelicinHMDB
ByakangelicinHMDB
ByankagelicineHMDB
(R)-Byakangelicinmanual
(R)-Mukurozidioldb_source
Predicted Properties
PropertyValueSource
Water Solubility0.33 g/LALOGPS
logP1.79ALOGPS
logP1ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)13.2ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area98.36 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity84.63 m³·mol⁻¹ChemAxon
Polarizability33.46 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC17H18O7
IUPAC name9-(2,3-dihydroxy-3-methylbutoxy)-4-methoxy-7H-furo[3,2-g]chromen-7-one
InChI IdentifierInChI=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 KeyPKRPFNXROFUNDE-UHFFFAOYSA-N
Isomeric SMILESCOC1=C2C=CC(=O)OC2=C(OCC(O)C(C)(C)O)C2=C1C=CO2
Average Molecular Weight334.3206
Monoisotopic Molecular Weight334.10525293
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.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassFuranocoumarins
Direct Parent5-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 FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 61.07%; H 5.43%; O 33.50%DFC
Melting PointMp 117-118°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]25D +24.6 (Py)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(R)-Byakangelicin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-9021000000-12ad37832d5b3de8a251Spectrum
Predicted GC-MS(R)-Byakangelicin, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01qi-9733800000-d31e4a379f71b1469a37Spectrum
Predicted GC-MS(R)-Byakangelicin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(R)-Byakangelicin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - , positivesplash10-001i-0390000000-c586449ed45eaee81d8a2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - , positivesplash10-001i-0290000000-796c6a46fff10057402a2017-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kr-1019000000-3e264c7c7edefbc263872016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fri-6379000000-510238678d60757310972016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0159-5190000000-373623545e67ed55afe52016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-1179000000-ed28fa0609b236d642282016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01q9-0190000000-f8292e207a57ca9020872016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01p9-1690000000-b0fdb0d762b64ab188472016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0019000000-729d33fafdc4746072bf2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0090000000-e840455dd074d6704a7d2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-1090000000-b2c6e785182b030b72952021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001r-0094000000-db20911d6dfaa342a6b32021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0090000000-67e39f66dccaa4f224782021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-2191000000-53148137c244da57086a2021-09-22View Spectrum
NMRNot Available
ChemSpider ID535438
ChEMBL IDNot Available
KEGG Compound IDC09141
Pubchem Compound ID10211
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB0030651
CRC / DFC (Dictionary of Food Compounds) IDHFQ00-H:CMK06-D
EAFUS IDNot Available
Dr. Duke IDBYAKANGELICIN
BIGG IDNot Available
KNApSAcK IDC00002453
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
Anti estrogenic35222 An agent that blocks or reduces estrogen's effects, used to treat hormone-sensitive cancers, such as breast cancer, and manage conditions like endometriosis and uterine fibroids, by inhibiting estrogen's biological role in promoting cell growth.DUKE
Anti gonadotropicAn agent that suppresses gonadotropin activity, specifically follicle-stimulating hormone (FSH) and luteinizing hormone (LH). Used to treat hormonally-sensitive cancers, delay puberty, and manage conditions like endometriosis and hypersexuality.DUKE
Anti histaminic37956 An agent that blocks histamine receptors, reducing allergic symptoms. Therapeutically, it alleviates itching, sneezing, and runny nose, commonly used in managing allergies, itching, and hives, as well as treating conditions like anaphylaxis and allergic rhinitis.DUKE
Anti lipogenicAn agent that inhibits lipid production, playing a biological role in regulating fat storage and metabolism. Therapeutically, it has applications in managing obesity, hyperlipidemia, and related metabolic disorders, with key medical uses including reducing fat accumulation and improving insulin sensitivity.DUKE
Calcium antagonist48706 A medication that blocks calcium ion entry into cells, reducing muscle contraction and vascular resistance. It treats hypertension, angina, and arrhythmias by dilating blood vessels and decreasing cardiac workload, commonly used in managing cardiovascular diseases.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).