NAV

Higenamine

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

Identification

Generic Name
Higenamine
DrugBank Accession Number
DB12779
Background

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

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 271.3111
Monoisotopic: 271.120843415
Chemical Formula
C16H17NO3
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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.
DrugInteraction
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interactions in your software
AcebutololThe therapeutic efficacy of Higenamine can be decreased when used in combination with Acebutolol.
AceclofenacThe risk or severity of hypertension can be increased when Aceclofenac is combined with Higenamine.
AcemetacinThe risk or severity of hypertension can be increased when Higenamine is combined with Acemetacin.
Acetylsalicylic acidThe risk or severity of hypertension can be increased when Acetylsalicylic acid is combined with Higenamine.
AclidiniumThe risk or severity of Tachycardia can be increased when Aclidinium is combined with Higenamine.
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
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
1-hydroxy-2-unsubstituted benzenoid / Amine / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Benzylisoquinoline / Hydrocarbon derivative / Monocyclic benzene moiety / Organic nitrogen compound
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
norcoclaurine (CHEBI:18418)
Affected organisms
Not Available

Chemical Identifiers

UNII
TBV5O16GAP
CAS number
5843-65-2
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

References

General References
Not Available
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 Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
1CompletedTreatmentHealthy Subjects (HS)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 Solubility0.236 mg/mLALOGPS
logP1.73ALOGPS
logP2.36Chemaxon
logS-3.1ALOGPS
pKa (Strongest Acidic)8.56Chemaxon
pKa (Strongest Basic)9.47Chemaxon
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-MSsplash10-03di-0900000000-6b4e08f9ac4d21085fe1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-27a275a6682e42e1981f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-ee8498fae79ecb79bb51
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0190000000-f6cde9bd7c262b2be44e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-c1cb1e116c586b0e9a2d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000x-0920000000-9fa91c10e398f21fdaf4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fb9-0590000000-c086c66b4140530675da
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-174.8486604
predicted
DarkChem Lite v0.1.0
[M-H]-164.14299
predicted
DeepCCS 1.0 (2019)
[M+H]+174.8042604
predicted
DarkChem Lite v0.1.0
[M+H]+166.50099
predicted
DeepCCS 1.0 (2019)
[M+Na]+174.9956604
predicted
DarkChem Lite v0.1.0
[M+Na]+172.59413
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 00:11 / Updated at June 12, 2020 16:53