This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Puerarin
- DrugBank Accession Number
- DB12290
- Background
Puerarin has been investigated for the treatment of Alcohol Abuse.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for Puerarin (DB12290)
- Weight
- Average: 416.3781
Monoisotopic: 416.110732238 - Chemical Formula
- C21H20O9
- Synonyms
- Not Available
- External IDs
- NPI 031G
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism A5-hydroxytryptamine receptor 2C modulatorHumans - 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.
Drug Interaction Integrate drug-drug
interactions in your softwareIloprost Iloprost may increase the hypotensive activities of Puerarin. Isosorbide mononitrate Puerarin may increase the vasodilatory activities of Isosorbide mononitrate. Patent Blue The therapeutic efficacy of Puerarin can be decreased when used in combination with Patent Blue. - Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as isoflavonoid c-glycosides. These are c-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one.
- Kingdom
- Organic compounds
- Super Class
- Phenylpropanoids and polyketides
- Class
- Isoflavonoids
- Sub Class
- Isoflavonoid C-glycosides
- Direct Parent
- Isoflavonoid C-glycosides
- Alternative Parents
- Hydroxyisoflavonoids / Isoflavones / Phenolic glycosides / Hexoses / Chromones / C-glycosyl compounds / 1-hydroxy-2-unsubstituted benzenoids / Pyranones and derivatives / Oxanes / Benzene and substituted derivatives show 8 more
- Substituents
- 1-benzopyran / 1-hydroxy-2-unsubstituted benzenoid / Alcohol / Aromatic heteropolycyclic compound / Benzenoid / Benzopyran / C-glycosyl compound / Chromone / Dialkyl ether / Ether show 23 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- C-glycosyl compound, hydroxyisoflavone (CHEBI:8633) / isoflavones, Isoflavonoids (C10524)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Z9W8997416
- CAS number
- 3681-99-0
- InChI Key
- HKEAFJYKMMKDOR-VPRICQMDSA-N
- InChI
- InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1
- IUPAC Name
- 7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one
- SMILES
- OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C=CC2=C1OC=C(C2=O)C1=CC=C(O)C=C1
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0240265
- KEGG Compound
- C10524
- PubChem Compound
- 5281807
- PubChem Substance
- 347828558
- ChemSpider
- 4445119
- BindingDB
- 50129558
- ChEBI
- 8633
- ChEMBL
- CHEMBL486386
- ZINC
- ZINC000004098745
- Wikipedia
- Puerarin
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
Explore 4,000+ rare diseases, orphan drugs & condition pairs, clinical trial why stopped data, & more. Preview package Phase Status Purpose Conditions Count Start Date Why Stopped 100+ additional columns Unlock 175K+ rows when you subscribe.View sample dataNot Available Unknown Status Treatment Rheumatoid Arthritis 2 somestatus stop reason just information to hide 2 Completed Prevention Cardiovascular Risk 1 somestatus stop reason just information to hide 2 Completed Supportive Care Rheumatoid Arthritis 1 somestatus stop reason just information to hide 2 Completed Treatment Alcohol Abuse 1 somestatus stop reason just information to hide 2 Unknown Status Treatment Alveolar Cleft Grafting 1 somestatus stop reason just information to hide
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 1.08 mg/mL ALOGPS logP 0.48 ALOGPS logP -0.027 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 6.03 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 156.91 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 102.82 m3·mol-1 Chemaxon Polarizability 41.19 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 205.6798862 predictedDarkChem Lite v0.1.0 [M-H]- 206.1732862 predictedDarkChem Lite v0.1.0 [M-H]- 188.5477 predictedDeepCCS 1.0 (2019) [M+H]+ 207.7444862 predictedDarkChem Lite v0.1.0 [M+H]+ 208.3472862 predictedDarkChem Lite v0.1.0 [M+H]+ 190.61111 predictedDeepCCS 1.0 (2019) [M+Na]+ 205.7515862 predictedDarkChem Lite v0.1.0 [M+Na]+ 207.1672862 predictedDarkChem Lite v0.1.0 [M+Na]+ 196.52435 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Modulator
- General Function
- G-protein coupled receptor for 5-hydroxytryptamine (serotonin). Also functions as a receptor for various drugs and psychoactive substances, including ergot alkaloid derivatives, 1-2,5,-dimethoxy-4-iodophenyl-2-aminopropane (DOI) and lysergic acid diethylamide (LSD). Ligand binding causes a conformation change that triggers signaling via guanine nucleotide-binding proteins (G proteins) and modulates the activity of down-stream effectors. Beta-arrestin family members inhibit signaling via G proteins and mediate activation of alternative signaling pathways. Signaling activates a phosphatidylinositol-calcium second messenger system that modulates the activity of phosphatidylinositol 3-kinase and down-stream signaling cascades and promotes the release of Ca(2+) ions from intracellular stores. Regulates neuronal activity via the activation of short transient receptor potential calcium channels in the brain, and thereby modulates the activation of pro-opiomelacortin neurons and the release of CRH that then regulates the release of corticosterone. Plays a role in the regulation of appetite and eating behavior, responses to anxiogenic stimuli and stress. Plays a role in insulin sensitivity and glucose homeostasis
- Specific Function
- 1-(4-iodo-2,5-dimethoxyphenyl)propan-2-amine binding
- Gene Name
- HTR2C
- Uniprot ID
- P28335
- Uniprot Name
- 5-hydroxytryptamine receptor 2C
- Molecular Weight
- 51804.645 Da
References
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at October 20, 2016 21:50 / Updated at August 27, 2024 19:15