Antroquinonol
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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
- Antroquinonol
- DrugBank Accession Number
- DB12326
- Background
Antroquinonol has been used in trials studying the treatment of Hyperlipidemias, Non-small Cell Lung Cancer, and Non-small Cell Lung Cancer Stage IV.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 390.564
Monoisotopic: 390.277009704 - Chemical Formula
- C24H38O4
- Synonyms
- HOCENA
- External IDs
- J3.387.174K
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 diterpenoids. These are terpene compounds formed by four isoprene units.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Prenol lipids
- Sub Class
- Diterpenoids
- Direct Parent
- Diterpenoids
- Alternative Parents
- Cyclohexenones / Vinylogous esters / Secondary alcohols / Organic oxides / Hydrocarbon derivatives
- Substituents
- Alcohol / Aliphatic homomonocyclic compound / Carbonyl group / Cyclic ketone / Cyclohexenone / Diterpenoid / Hydrocarbon derivative / Ketone / Organic oxide / Organic oxygen compound
- Molecular Framework
- Aliphatic homomonocyclic compounds
- External Descriptors
- secondary alcohol, enone, enol ether (CHEBI:65415)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- AX9P92T7JZ
- CAS number
- 1010081-09-0
- InChI Key
- LJTSIMVOOOLKOL-FNRDIUJOSA-N
- InChI
- InChI=1S/C24H38O4/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-20-19(5)21(25)23(27-6)24(28-7)22(20)26/h10,12,14,19-20,22,26H,8-9,11,13,15H2,1-7H3/b17-12+,18-14+/t19-,20-,22-/m1/s1
- IUPAC Name
- (4R,5R,6R)-4-hydroxy-2,3-dimethoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]cyclohex-2-en-1-one
- SMILES
- COC1=C(OC)C(=O)[C@H](C)[C@@H](C\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H]1O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24875259
- PubChem Substance
- 347828588
- ChemSpider
- 28284595
- ChEBI
- 65415
- ChEMBL
- CHEMBL3235620
- ZINC
- ZINC000087529312
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Acute Myeloid Leukemia 1 2 Completed Treatment Atopic Dermatitis 1 2 Completed Treatment Coronavirus Disease 2019 (COVID‑19) 1 2 Completed Treatment HBV 1 2 Completed Treatment Hyperlipidemias 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 0.00399 mg/mL ALOGPS logP 5.21 ALOGPS logP 4.73 Chemaxon logS -5 ALOGPS pKa (Strongest Acidic) 13.51 Chemaxon pKa (Strongest Basic) -3.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 55.76 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 120.07 m3·mol-1 Chemaxon Polarizability 46.93 Å3 Chemaxon Number of Rings 1 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, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0009000000-008c00a713ccf684fe22 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-052r-1229000000-91c967aecc192c5b909b Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0674-0619000000-f0bb49dce89a23c62b8b Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4j-2926000000-54f57746caf177dbd1bf Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-006w-0495000000-6e18c33593554b412465 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-5950000000-cdabaa790b198aff7ba3 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]- 203.88669 predictedDeepCCS 1.0 (2019) [M+H]+ 206.28226 predictedDeepCCS 1.0 (2019) [M+Na]+ 212.19478 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 21:57 / Updated at June 12, 2020 16:53