Higenamine

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

Identification

Name
Higenamine
Accession Number
DB12779
Type
Small Molecule
Groups
Investigational
Description

Higenamine is under investigation in clinical trial NCT01451229 (Pharmacokinetics and Pharmacodynamics of Higenamine in Chinese Healthy Subjects).

Structure
Thumb
Synonyms
Not Available
Categories
UNII
TBV5O16GAP
CAS number
5843-65-2
Weight
Average: 271.3111
Monoisotopic: 271.120843415
Chemical Formula
C16H17NO3
InChI Key
WZRCQWQRFZITDX-UHFFFAOYSA-N
InChI
InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2
IUPAC Name
1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILES
OC1=CC=C(CC2NCCC3=C2C=C(O)C(O)=C3)C=C1

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
DrugInteraction
(4R)-limoneneThe risk or severity of adverse effects can be increased when (4R)-limonene is combined with Higenamine.
16-BromoepiandrosteroneThe risk or severity of adverse effects can be increased when Higenamine is combined with 16-Bromoepiandrosterone.
19-norandrostenedioneThe risk or severity of adverse effects can be increased when Higenamine is combined with 19-norandrostenedione.
5-androstenedioneThe risk or severity of adverse effects can be increased when Higenamine is combined with 5-androstenedione.
AcebutololThe therapeutic efficacy of Higenamine can be decreased when used in combination with Acebutolol.
AceclofenacThe risk or severity of adverse effects can be increased when Higenamine is combined with Aceclofenac.
AcemetacinThe risk or severity of adverse effects can be increased when Higenamine is combined with Acemetacin.
AcepromazineAcepromazine may decrease the vasoconstricting activities of Higenamine.
AlclofenacThe risk or severity of adverse effects can be increased when Higenamine is combined with Alclofenac.
AldosteroneThe risk or severity of adverse effects can be increased when Higenamine is combined with Aldosterone.
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB0033103
KEGG Compound
C06346
PubChem Compound
114840
PubChem Substance
347828960
ChemSpider
102800
ChEBI
18418
ChEMBL
CHEMBL19344
Wikipedia
Higenamine

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentHealthy Volunteers1

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 Solubility0.236 mg/mLALOGPS
logP1.73ALOGPS
logP2.23ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)8.75ChemAxon
pKa (Strongest Basic)9.55ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area72.72 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity77.6 m3·mol-1ChemAxon
Polarizability29.25 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 GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0190000000-96f0438a3c8200e429fa
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-074r-0950000000-0a5c9c204527cfedca3e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a6r-3900000000-d9dc7703828981b3c07c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-22dffcee90bf3f5ca3cc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0190000000-0fea9c480c329f5a864d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-1910000000-1d1e1af6c74b76f1bc5b

Taxonomy

Description
This compound belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Isoquinolines and derivatives
Sub Class
Benzylisoquinolines
Direct Parent
Benzylisoquinolines
Alternative Parents
Tetrahydroisoquinolines / Aralkylamines / 1-hydroxy-2-unsubstituted benzenoids / Benzene and substituted derivatives / Dialkylamines / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Hydrocarbon derivatives
Substituents
Benzylisoquinoline / Tetrahydroisoquinoline / 1-hydroxy-2-unsubstituted benzenoid / Phenol / Aralkylamine / Monocyclic benzene moiety / Benzenoid / Secondary aliphatic amine / Secondary amine / Azacycle
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
norcoclaurine (CHEBI:18418)

Drug created on October 20, 2016 18:11 / Updated on October 01, 2018 15:20