NAV

Arctigenin

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

Identification

Generic Name
Arctigenin
DrugBank Accession Number
DB16880
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 372.417
Monoisotopic: 372.157288493
Chemical Formula
C21H24O6
Synonyms
  • (-)-Arctigenin
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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
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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
U76MR9VS6M
CAS number
7770-78-7
InChI Key
NQWVSMVXKMHKTF-JKSUJKDBSA-N
InChI
InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1
IUPAC Name
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
SMILES
COC1=CC(C[C@@H]2[C@@H](CC3=CC(OC)=C(OC)C=C3)COC2=O)=CC=C1O

References

General References
Not Available
Human Metabolome Database
HMDB0030087
KEGG Compound
C10545
ChemSpider
58506
BindingDB
50375656
ChEBI
79
ChEMBL
CHEMBL435734
ZINC
ZINC000001615344
PDBe Ligand
EQC
Wikipedia
Arctigenin
PDB Entries
6lrm

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.0106 mg/mLALOGPS
logP3.2ALOGPS
logP3.44Chemaxon
logS-4.5ALOGPS
pKa (Strongest Acidic)9.95Chemaxon
pKa (Strongest Basic)-4.4Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area74.22 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity100.12 m3·mol-1Chemaxon
Polarizability39.04 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
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/MSsplash10-00di-0079000000-59e320aa129c15296a35
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0009000000-7ce6bef09df90a6e7598
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-002r-0869000000-fcedfb574434a50251ae
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a73-2239000000-afeb5c28d97e02aa5bc7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pki-1749000000-32cbe48998303ea9e0cb
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-007a-0459000000-59e931c7c76a29efdd17
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]-201.6207444
predicted
DarkChem Lite v0.1.0
[M-H]-207.5837444
predicted
DarkChem Lite v0.1.0
[M-H]-180.41043
predicted
DeepCCS 1.0 (2019)
[M+H]+199.4740444
predicted
DarkChem Lite v0.1.0
[M+H]+210.2027444
predicted
DarkChem Lite v0.1.0
[M+H]+182.76843
predicted
DeepCCS 1.0 (2019)
[M+Na]+201.7322444
predicted
DarkChem Lite v0.1.0
[M+Na]+207.3697444
predicted
DarkChem Lite v0.1.0
[M+Na]+189.11293
predicted
DeepCCS 1.0 (2019)

Drug created at July 28, 2022 18:11 / Updated at December 01, 2022 11:32