Record Information
Version1.0
Creation date2010-04-08 22:05:25 UTC
Update date2018-05-28 22:41:11 UTC
Primary IDFDB002557
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(R)-Byakangelicin
DescriptionConstituent of Japanese drug byakusi obtained from Angelica subspecies Also from lemon oil and other Citrus subspecies [DFC]. (R)-Byakangelicin is found in lemon, citrus, and herbs and spices.
CAS Number482-25-7
Structure
Thumb
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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
Physico-Chemical Properties - Experimental
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
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9021000000-12ad37832d5b3de8a251View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-01qi-9733800000-d31e4a379f71b1469a37View in MoNA
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-001i-0390000000-c586449ed45eaee81d8aView in MoNA
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-001i-0290000000-796c6a46fff10057402aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kr-1019000000-3e264c7c7edefbc26387View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fri-6379000000-510238678d6075731097View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0159-5190000000-373623545e67ed55afe5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-1179000000-ed28fa0609b236d64228View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01q9-0190000000-f8292e207a57ca902087View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01p9-1690000000-b0fdb0d762b64ab18847View in MoNA
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDC09141
Pubchem Compound ID10211
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDHFQ00-H:CMK06-D
EAFUS IDNot Available
Dr. Duke IDBYAKANGELICIN
BIGG IDNot Available
KNApSAcK IDC00002453
HET 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 A substance that diminishes the rate of a chemical reaction.DUKE
anti gonadotropicDUKE
anti histaminic37956 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 lipogenicDUKE
calcium antagonist48706 Substance that attaches to and blocks cell receptors that normally bind naturally occurring substances.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).