Puerarin

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

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
Thumb
Weight
Average: 416.3781
Monoisotopic: 416.110732238
Chemical Formula
C21H20O9
Synonyms
Not Available
External IDs
  • NPI 031G

Pharmacology

Indication

Not Available

Pharmacology
Accelerate your drug discovery research with the industry’s only fully connected ADMET dataset, ideal for:
Machine Learning
Data Science
Drug Discovery
Accelerate your drug discovery research with our fully connected ADMET dataset
Learn more
Contraindications & Blackbox Warnings
Contraindications
Contraindications & Blackbox Warnings
With our commercial data, access important information on dangerous risks, contraindications, and adverse effects.
Learn more
Our Blackbox Warnings cover Risks, Contraindications, and Adverse Effects
Learn more
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
Medicalerrors
Reduce medical errors
and improve treatment outcomes with our comprehensive & structured data on drug adverse effects.
Learn more
Reduce medical errors & improve treatment outcomes with our adverse effects data
Learn more
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.
DrugInteraction
Isosorbide mononitratePuerarin may increase the vasodilatory activities of Isosorbide mononitrate.
Patent BlueThe therapeutic efficacy of Puerarin can be decreased when used in combination with Patent Blue.
Interactions
Improve patient outcomes
Build effective decision support tools with the industry’s most comprehensive drug-drug interaction checker.
Learn more
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
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
PhaseStatusPurposeConditionsCount
2CompletedPreventionCardiovascular Risk1
2CompletedSupportive CareRheumatoid Arthritis1
2CompletedTreatmentAlcohol Abuse1
2Unknown StatusTreatmentAlveolar Cleft Grafting1
Not AvailableUnknown StatusTreatmentRheumatoid Arthritis2

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 Solubility1.08 mg/mLALOGPS
logP0.48ALOGPS
logP-0.027ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)6.03ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area156.91 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity102.82 m3·mol-1ChemAxon
Polarizability40.36 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
MS/MS Spectrum - ESI-TOF 10V, NegativeLC-MS/MSNot Available
MS/MS Spectrum - ESI-TOF , NegativeLC-MS/MSNot Available
MS/MS Spectrum - ESI-TOF 30V, NegativeLC-MS/MSNot Available
MS/MS Spectrum - ESI-TOF 10V, NegativeLC-MS/MSNot Available
MS/MS Spectrum - ESI-TOF 40V, NegativeLC-MS/MSNot Available
MS/MS Spectrum - ESI-TOF 20V, NegativeLC-MS/MSNot Available
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-014i-0090400000-481c4f8fe95244f15005
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-014i-0090000000-ac8678cf06d1e6bce654
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-014i-0090300000-5d6a0eab5c14814a4876
LC-MS/MS Spectrum - LC-ESI-ITTOF , negativeLC-MS/MSsplash10-014j-0090000000-855096dd52732f7b802e
LC-MS/MS Spectrum - LC-ESI-TOF , negativeLC-MS/MSsplash10-014i-0000900000-a447d2afd42a9adc0525
LC-MS/MS Spectrum - LC-ESI-TOF , negativeLC-MS/MSsplash10-00kb-0090000000-f3c4a0b4e3177f12510c
LC-MS/MS Spectrum - LC-ESI-TOF , negativeLC-MS/MSsplash10-014i-0090000000-f75bdf7912e48c207955
LC-MS/MS Spectrum - LC-ESI-TOF , negativeLC-MS/MSsplash10-014i-0030900000-10d084d95d3435217c83
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-014j-0092000000-03ba756c29bd3277b6df
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-014j-0094400000-200fe93c295eb613d556
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-014j-0094300000-4b73ac74f54128ae757c

Drug created on October 20, 2016 21:50 / Updated on June 12, 2020 16:53