Xanthohumol

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

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Name
Xanthohumol
Accession Number
DB15359
Type
Small Molecule
Groups
Investigational
Description

Xanthohumol is under investigation in clinical trial NCT01367431 (Xanthohumol and Metabolic Syndrome).

Structure
Thumb
Synonyms
Not Available
Categories
UNII
T4467YT1NT
CAS number
6754-58-1
Weight
Average: 354.3964
Monoisotopic: 354.146723814
Chemical Formula
C21H22O5
InChI Key
ORXQGKIUCDPEAJ-YRNVUSSQSA-N
InChI
InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+
IUPAC Name
(2E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILES
COC1=C(C(=O)\C=C\C2=CC=C(O)C=C2)C(O)=C(CC=C(C)C)C(O)=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB0037479
KEGG Compound
C16417
ChemSpider
555077
BindingDB
50384998
ChEBI
66331
ChEMBL
CHEMBL253896
Wikipedia
Xanthohumol

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1Active Not RecruitingPreventionOxidative Stress1
1RecruitingOtherHealthy Volunteers1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00556 mg/mLALOGPS
logP3.91ALOGPS
logP5.2ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)7.01ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.99 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity103.53 m3·mol-1ChemAxon
Polarizability38.52 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
MS/MS Spectrum - ESI-TOF , NegativeLC-MS/MSNot Available
MS/MS Spectrum - ESI-TOF 20V, NegativeLC-MS/MSNot Available
MS/MS Spectrum - ESI-TOF , NegativeLC-MS/MSNot Available
MS/MS Spectrum - ESI-TOF 20V, NegativeLC-MS/MSNot Available
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-0udi-0029000000-5292b3ba1142d29c7386
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-0ue9-0497000000-dec7e1db8ee3c405c5da
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-0159-0981000000-c78fd55b14d98033f180
LC-MS/MS Spectrum - LC-ESI-TOF , negativeLC-MS/MSsplash10-0ue9-0159000000-89390bf396bc026f25db
MS/MS Spectrum - , negativeLC-MS/MSsplash10-0uxr-0978000000-bb0b197988e97a4a05ca
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-004j-0970000000-179d5086107c87523593
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-004i-0910000000-2dea6c7222209825ac37
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-004i-0900000000-4e1106c364aad0846401
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0002-0293000000-07b3d1d40f210eb9247b
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-004i-0940000000-6983981e47a0f6af296b
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-004i-0900000000-cee69c093feb8d9b8aa3
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0002-0190000000-ec80f253f42d34e79be9
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0002-0190000000-c3d920598c6526bdb0ba
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0002-0290000000-a3b357466ef6c20fc37d
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0002-0290000000-a6fb7803116d7827f288
MS/MS Spectrum - , positiveLC-MS/MSsplash10-004i-0900000000-20b63a44f7960299109b

Taxonomy

Classification
Not classified

Drug created on May 20, 2019 09:19 / Updated on November 02, 2019 03:32