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Showing Compound Oryzalexin E (FDB019331)

Record Information
Version1.0
Creation date2010-04-08 22:14:17 UTC
Update date2019-11-26 03:17:24 UTC
Primary IDFDB019331
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameOryzalexin E
DescriptionOryzalexin E belongs to the class of organic compounds known as hydrophenanthrenes. These are a phenanthrene derivative where at least one ring CC bond is substituted by hydrogenation. Oryzalexin E has been detected, but not quantified in, rice (Oryza sativa). This could make oryzalexin e a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Oryzalexin E.
CAS Number150943-96-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
3alpha,9beta-Dihydroxy-ent-sandaracopimaradieneChEBI
ent-Sandaracopimaradien-3alpha,7beta-diolChEBI
3a,9b-Dihydroxy-ent-sandaracopimaradieneGenerator
3Α,9β-dihydroxy-ent-sandaracopimaradieneGenerator
ent-Sandaracopimaradien-3a,7b-diolGenerator
ent-Sandaracopimaradien-3α,7β-diolGenerator
Oryzalexin Edb_source
Predicted Properties
PropertyValueSource
Water Solubility0.0097 g/LALOGPS
logP3.81ALOGPS
logP3.64ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)19.49ChemAxon
pKa (Strongest Basic)-0.019ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity91.51 m³·mol⁻¹ChemAxon
Polarizability36.29 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC20H32O2
IUPAC name(2R,4aR,4bS,7S,10aR)-7-ethenyl-1,1,4a,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene-2,4b-diol
InChI IdentifierInChI=1S/C20H32O2/c1-6-18(4)11-12-20(22)14(13-18)7-8-15-17(2,3)16(21)9-10-19(15,20)5/h6,13,15-16,21-22H,1,7-12H2,2-5H3/t15-,16-,18-,19-,20+/m1/s1
InChI KeyRGLTYROISYBKIW-BDUQCRIQSA-N
Isomeric SMILES[H][C@]12CCC3=C[C@@](C)(CC[C@@]3(O)[C@]1(C)CC[C@@H](O)C2(C)C)C=C
Average Molecular Weight304.4669
Monoisotopic Molecular Weight304.240230268
Classification
Description Belongs to the class of organic compounds known as hydrophenanthrenes. These are a phenanthrene derivative where at least one ring CC bond is substituted by hydrogenation.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenanthrenes and derivatives
Sub ClassHydrophenanthrenes
Direct ParentHydrophenanthrenes
Alternative Parents
Substituents
  • Hydrophenanthrene
  • Tertiary alcohol
  • Cyclic alcohol
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 78.90%; H 10.59%; O 10.51%DFC
Melting PointMp 123-124°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]25D -26 (c, 0.1 in MeOH)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSOryzalexin E, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-002r-0690000000-f5370294d497f51a221fSpectrum
Predicted GC-MSOryzalexin E, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-003r-7053900000-647da576f4de0583fcc2Spectrum
Predicted GC-MSOryzalexin E, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052r-0092000000-24eb84409ea59729c4252016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05n0-6291000000-b1aa0995efc8649a656f2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9130000000-d6c3dd4714c155fd19bd2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0049000000-adca20b041c8925611032016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udr-0097000000-1e9e9416d4f667152ee02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fe0-2090000000-b963004147828af19ec72016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0009000000-f9d10b76ade80bd401ad2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0019000000-97dc9de2ef2dab255fc52021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-1029000000-02a4e499444e8891ce432021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ap0-0093000000-007a2a1ef25dcc9f84152021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-0692000000-362a90923765bfcd7c432021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-5790000000-4f838ce109643df337ff2021-09-25View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39702
CRC / DFC (Dictionary of Food Compounds) IDLWS08-G:LWS09-H
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00034093
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 / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.