Icaritin
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Icaritin
- DrugBank Accession Number
- DB12672
- Background
Icaritin has been used in trials studying the treatment of Solid Tumors, Metastatic Breast Cancer, and Hepatocellular Carcinoma (HCC).
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 368.385
Monoisotopic: 368.125988364 - Chemical Formula
- C21H20O6
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
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
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- 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
- 1-benzopyran / 1-hydroxy-2-unsubstituted benzenoid / 3-hydroxyflavone / 3-hydroxyflavonoid / 4p-methoxyflavonoid-skeleton / 5-hydroxyflavonoid / 7-hydroxyflavonoid / 8-prenylated flavone / Alkyl aryl ether / Anisole show 22 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- UFE666UELY
- CAS number
- 118525-40-9
- 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
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0139407
- PubChem Compound
- 5318980
- PubChem Substance
- 347828876
- ChemSpider
- 4477409
- BindingDB
- 50272527
- ChEMBL
- CHEMBL498485
- ZINC
- ZINC000014762797
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 4 Recruiting Treatment Colorectal Cancer 1 3 Recruiting Treatment Advanced HBV-Related Hepatocellular Carcinoma (HCC) 1 3 Recruiting Treatment Hepatocellular Carcinoma 1 3 Terminated Treatment Hepatocellular Carcinoma 1 2 Completed Treatment Hepatocellular Carcinoma 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 0.00821 mg/mL ALOGPS logP 3.86 ALOGPS logP 4.33 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 6.22 Chemaxon pKa (Strongest Basic) -3.8 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 96.22 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 103.61 m3·mol-1 Chemaxon Polarizability 38.77 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes 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 MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0009000000-b6f91335d56049e70a14 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00kr-0009000000-5da0950f8860a0285b5c Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-02t9-0009000000-72f353b65f1b771b5935 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0019000000-dc580057f44fb24540c0 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-01u0-0149000000-d918749e15ff677b357f Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4j-1595000000-da6cbcde29c0248310e8 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 203.9798835 predictedDarkChem Lite v0.1.0 [M-H]- 203.9833835 predictedDarkChem Lite v0.1.0 [M-H]- 204.7626835 predictedDarkChem Lite v0.1.0 [M-H]- 184.10696 predictedDeepCCS 1.0 (2019) [M+H]+ 206.0780835 predictedDarkChem Lite v0.1.0 [M+H]+ 205.8543835 predictedDarkChem Lite v0.1.0 [M+H]+ 207.3091835 predictedDarkChem Lite v0.1.0 [M+H]+ 186.46497 predictedDeepCCS 1.0 (2019) [M+Na]+ 205.8805835 predictedDarkChem Lite v0.1.0 [M+Na]+ 203.8773835 predictedDarkChem Lite v0.1.0 [M+Na]+ 207.2970835 predictedDarkChem Lite v0.1.0 [M+Na]+ 193.39436 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 23:33 / Updated at June 12, 2020 16:53