Icaritin

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

Identification

Logo pink
Are you a
new drug developer?
Contact us to learn more about our customized products and solutions.
Name
Icaritin
Accession Number
DB12672
Type
Small Molecule
Groups
Investigational
Description

Icaritin has been used in trials studying the treatment of Solid Tumors, Metastatic Breast Cancer, and Hepatocellular Carcinoma (HCC).

Structure
Thumb
Synonyms
Not Available
Categories
UNII
UFE666UELY
CAS number
118525-40-9
Weight
Average: 368.385
Monoisotopic: 368.125988364
Chemical Formula
C21H20O6
InChI Key
TUUXBSASAQJECY-UHFFFAOYSA-N
InChI
InChI=1S/C21H20O6/c1-11(2)4-9-14-15(22)10-16(23)17-18(24)19(25)20(27-21(14)17)12-5-7-13(26-3)8-6-12/h4-8,10,22-23,25H,9H2,1-3H3
IUPAC Name
3,5,7-trihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one
SMILES
COC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C(CC=C(C)C)=C2O1

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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB0139407
PubChem Compound
5318980
PubChem Substance
347828876
ChemSpider
4477409
BindingDB
50272527
ChEMBL
CHEMBL498485

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentTumors, Solid1
1Unknown StatusTreatmentMetastatic Breast Cancer (MBC)1
2Unknown StatusTreatmentHepatocellular Carcinoma (HCC)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
PropertyValueSource
Water Solubility0.00821 mg/mLALOGPS
logP3.86ALOGPS
logP4.33ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)6.22ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area96.22 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity103.61 m3·mol-1ChemAxon
Polarizability38.77 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
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

Taxonomy

Description
This compound belongs to the class of organic compounds known as 8-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 8-position.
Kingdom
Organic compounds
Super Class
Phenylpropanoids and polyketides
Class
Flavonoids
Sub Class
Flavones
Direct Parent
8-prenylated flavones
Alternative Parents
4'-O-methylated flavonoids / Flavonols / 3-hydroxyflavonoids / 5-hydroxyflavonoids / 7-hydroxyflavonoids / Chromones / Phenoxy compounds / Methoxybenzenes / Anisoles / 1-hydroxy-2-unsubstituted benzenoids
show 8 more
Substituents
8-prenylated flavone / 4p-methoxyflavonoid-skeleton / 3-hydroxyflavone / 3-hydroxyflavonoid / 5-hydroxyflavonoid / 7-hydroxyflavonoid / Hydroxyflavonoid / Chromone / Benzopyran / 1-benzopyran
show 22 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 17:33 / Updated on June 04, 2019 07:41