Antroquinonol

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
Thumb
Weight
Average: 390.564
Monoisotopic: 390.277009704
Chemical Formula
C24H38O4
Synonyms
  • HOCENA
External IDs
  • J3.387.174K

Pharmacology

Indication

Not Available

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
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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
Medicalerrors
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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
PubChem Compound
24875259
PubChem Substance
347828588
ChemSpider
28284595
ChEBI
65415
ChEMBL
CHEMBL3235620
ZINC
ZINC000087529312

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentAcute Myeloid Leukemia (AML)1
2CompletedTreatmentAllergic Contact Dermatitis1
2CompletedTreatmentHyperlipidemias1
2CompletedTreatmentNon-small Cell Lung Cancer (NSCLC), Stage IV1
2RecruitingTreatmentCoronavirus Disease 2019 (COVID‑19)1
2RecruitingTreatmentHBV1
2RecruitingTreatmentHepatitis B Chronic Infection1
2TerminatedTreatmentAllergic Contact Dermatitis1
1CompletedTreatmentNon-Small Cell Lung Carcinoma (NSCLC)1
1, 2RecruitingTreatmentNeoplasms, Pancreatic1

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 Solubility0.00399 mg/mLALOGPS
logP5.21ALOGPS
logP4.73ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)13.51ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.76 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity120.07 m3·mol-1ChemAxon
Polarizability46.93 Å3ChemAxon
Number of Rings1ChemAxon
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

Drug created on October 20, 2016 21:57 / Updated on June 12, 2020 16:53