This drug entry is astuband has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Xanthohumol
DrugBank Accession Number
DB15359
Background

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

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 354.3964
Monoisotopic: 354.146723814
Chemical Formula
C21H22O5
Synonyms
Not Available

Pharmacology

Indication

Not Available

减少药物的发展nt failure rates
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Contraindications & Blackbox Warnings
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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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRsBrowse all" title="" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug InteractionsLearn More" title="" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
T4467YT1NT
CAS number
6754-58-1
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

References

General References
Not Available
Human Metabolome Database
HMDB0037479
KEGG Compound
C16417
ChemSpider
555077
BindingDB
50384998
ChEBI
66331
ChEMBL
CHEMBL253896
ZINC
ZINC000005158937
Wikipedia
Xanthohumol

Clinical Trials

Clinical TrialsLearn More" title="" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
Phase Status Purpose Conditions Count
2 Recruiting Treatment Crohn's Disease (CD) 1
1 Active Not Recruiting Other Healthy Subjects (HS) 1
1 Completed Prevention Stress Oxidative 1
0 Suspended Treatment Coronavirus Disease 2019 (COVID‑19)/COVID-19 Respiratory Infection 1

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
Property Value Source
Water Solubility 0.00556 mg/mL ALOGPS
logP 3.91 ALOGPS
logP 5.2 Chemaxon
logS -4.8 ALOGPS
pKa (Strongest Acidic) 7.01 Chemaxon
pKa (Strongest Basic) -4.9 Chemaxon
Physiological Charge -1 Chemaxon
Hydrogen Acceptor Count 5 Chemaxon
Hydrogen Donor Count 3 Chemaxon
Polar Surface Area 86.99 Å2 Chemaxon
Rotatable Bond Count 6 Chemaxon
Refractivity 103.53 m3·mol-1 Chemaxon
Polarizability 38.52 Å3 Chemaxon
Number of Rings 2 Chemaxon
Bioavailability 1 Chemaxon
Rule of Five No Chemaxon
Ghose Filter Yes Chemaxon
Veber's Rule No Chemaxon
MDDR-like Rule No Chemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
Spectrum Spectrum Type Splash Key
Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
MS/MS Spectrum - ESI-TOF , Negative LC-MS/MS Not Available
MS/MS Spectrum - ESI-TOF 20V, Negative LC-MS/MS Not Available
MS/MS Spectrum - ESI-TOF , Negative LC-MS/MS Not Available
MS/MS Spectrum - ESI-TOF 20V, Negative LC-MS/MS Not Available
LC-MS/MS Spectrum - LC-ESI-QQ , negative LC-MS/MS splash10-0udi-0029000000-5292b3ba1142d29c7386
LC-MS/MS Spectrum - LC-ESI-QQ , negative LC-MS/MS splash10-0ue9-0497000000-dec7e1db8ee3c405c5da
LC-MS/MS Spectrum - LC-ESI-QQ , negative LC-MS/MS splash10-0159-0981000000-c78fd55b14d98033f180
LC-MS/MS Spectrum - LC-ESI-TOF , negative LC-MS/MS splash10-0ue9-0159000000-89390bf396bc026f25db
MS/MS Spectrum - , negative LC-MS/MS splash10-0uxr-0978000000-bb0b197988e97a4a05ca
LC-MS/MS Spectrum - LC-ESI-QQ , positive LC-MS/MS splash10-004j-0970000000-179d5086107c87523593
LC-MS/MS Spectrum - LC-ESI-QQ , positive LC-MS/MS splash10-004i-0910000000-2dea6c7222209825ac37
LC-MS/MS Spectrum - LC-ESI-QQ , positive LC-MS/MS splash10 - 004 - i - 0900000000 - 4 - e1106c364aad0846401
LC-MS/MS Spectrum - LC-ESI-QTOF , positive LC-MS/MS splash10-0002-0293000000-07b3d1d40f210eb9247b
LC-MS/MS Spectrum - LC-ESI-QTOF , positive LC-MS/MS splash10-004i-0940000000-6983981e47a0f6af296b
LC-MS/MS Spectrum - LC-ESI-QTOF , positive LC-MS/MS splash10-004i-0900000000-cee69c093feb8d9b8aa3
LC-MS/MS Spectrum - LC-ESI-ITFT , positive LC-MS/MS splash10-0002-0190000000-ec80f253f42d34e79be9
LC-MS/MS Spectrum - LC-ESI-ITFT , positive LC-MS/MS splash10-0002-0190000000-c3d920598c6526bdb0ba
LC-MS/MS Spectrum - LC-ESI-ITFT , positive LC-MS/MS splash10-0002-0290000000-a3b357466ef6c20fc37d
LC-MS/MS Spectrum - LC-ESI-ITFT , positive LC-MS/MS splash10-0002-0290000000-a6fb7803116d7827f288
MS/MS Spectrum - , positive LC-MS/MS splash10-004i-0900000000-20b63a44f7960299109b

Drug created at May 20, 2019 15:19 / Updated at June 12, 2020 16:53