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

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.
DrugInteraction
IloprostIloprost may increase the hypotensive activities of Puerarin.
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.
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
Polarizability41.19 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
MS/MS Spectrum - ESI-TOF 10V, NegativeLC-MS/MSsplash10-014i-0000900000-a447d2afd42a9adc0525
MS/MS Spectrum - ESI-TOF , NegativeLC-MS/MSsplash10-014i-0000900010-b863ae3f0b9ed17d9a39
MS/MS Spectrum - ESI-TOF 30V, NegativeLC-MS/MSsplash10-00kb-0090000000-f3c4a0b4e3177f12510c
MS/MS Spectrum - ESI-TOF 10V, NegativeLC-MS/MSsplash10-014i-0000900000-7fed27e6dfa7750805dd
MS/MS Spectrum - ESI-TOF 40V, NegativeLC-MS/MSsplash10-014i-0090000000-f75bdf7912e48c207955
MS/MS Spectrum - ESI-TOF 20V, NegativeLC-MS/MSsplash10-014i-0030900000-10d084d95d3435217c83
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
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0085900000-b9663621159983c98ade
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0003900000-d44f8708a32b296c2003
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kb-0095100000-8da45b903fd9fdb54d45
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0lds-0196100000-b880782e0efcf1a83a9b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-3393000000-3667b582fac87937d606
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-2195000000-7d45321ce9f93b3b5f18
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]-205.6798862
predicted
DarkChem Lite v0.1.0
[M-H]-206.1732862
predicted
DarkChem Lite v0.1.0
[M-H]-188.5477
predicted
DeepCCS 1.0 (2019)
[M+H]+207.7444862
predicted
DarkChem Lite v0.1.0
[M+H]+208.3472862
predicted
DarkChem Lite v0.1.0
[M+H]+190.61111
predicted
DeepCCS 1.0 (2019)
[M+Na]+205.7515862
predicted
DarkChem Lite v0.1.0
[M+Na]+207.1672862
predicted
DarkChem Lite v0.1.0
[M+Na]+196.52435
predicted
DeepCCS 1.0 (2019)

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