Arctigenin
Star0
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
- Weight
- Average: 372.417
Monoisotopic: 372.157288493 - Chemical Formula
- C21H24O6
- Synonyms
- (-)-Arctigenin
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
- 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
- External Links
- 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
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 0.0106 mg/mL ALOGPS logP 3.2 ALOGPS logP 3.44 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 9.95 Chemaxon pKa (Strongest Basic) -4.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 74.22 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 100.12 m3·mol-1 Chemaxon Polarizability 39.04 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0079000000-59e320aa129c15296a35 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0009000000-7ce6bef09df90a6e7598 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-002r-0869000000-fcedfb574434a50251ae Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a73-2239000000-afeb5c28d97e02aa5bc7 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0pki-1749000000-32cbe48998303ea9e0cb Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-007a-0459000000-59e931c7c76a29efdd17 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]- 201.6207444 predictedDarkChem Lite v0.1.0 [M-H]- 207.5837444 predictedDarkChem Lite v0.1.0 [M-H]- 180.41043 predictedDeepCCS 1.0 (2019) [M+H]+ 199.4740444 predictedDarkChem Lite v0.1.0 [M+H]+ 210.2027444 predictedDarkChem Lite v0.1.0 [M+H]+ 182.76843 predictedDeepCCS 1.0 (2019) [M+Na]+ 201.7322444 predictedDarkChem Lite v0.1.0 [M+Na]+ 207.3697444 predictedDarkChem Lite v0.1.0 [M+Na]+ 189.11293 predictedDeepCCS 1.0 (2019)
Drug created at July 28, 2022 18:11 / Updated at December 01, 2022 11:32