Puerarin

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

Identification

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Name
Puerarin
Accession Number
DB12290
Type
Small Molecule
Groups
Investigational
Description

Puerarin has been investigated for the treatment of Alcohol Abuse.

Structure
Thumb
Synonyms
Not Available
External IDs
NPI 031G
Categories
UNII
Z9W8997416
CAS number
3681-99-0
Weight
Average: 416.3781
Monoisotopic: 416.110732238
Chemical Formula
C21H20O9
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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
DrugInteraction
Patent BlueThe therapeutic efficacy of Puerarin can be decreased when used in combination with Patent Blue.
Additional Data Available
  • Extended Description
    Extended Description

    Extended description of the mechanism of action and particular properties of each drug interaction.

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  • Severity
    Severity

    A severity rating for each drug interaction, from minor to major.

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  • Evidence Level
    Evidence Level

    A rating for the strength of the evidence supporting each drug interaction.

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  • Action
    Action

    An effect category for each drug interaction. Know how this interaction affects the subject drug.

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Food Interactions
Not Available

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
Wikipedia
Puerarin

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedSupportive CareRheumatoid Arthritis1
2CompletedTreatmentAlcohol Abuse1
2Not Yet RecruitingTreatmentAlveolar Cleft Grafting1
2RecruitingPreventionCardiovascular Disease Risk Factors1
Not AvailableActive Not RecruitingTreatmentRheumatoid Arthritis1
Not AvailableEnrolling by InvitationTreatmentRheumatoid Arthritis1

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

Taxonomy

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
Isoflavonoid c-glycoside / Isoflavonoid-8-c-glycoside / Hydroxyisoflavonoid / Isoflavone / Phenolic glycoside / Hexose monosaccharide / C-glycosyl compound / Chromone / Glycosyl compound / Benzopyran
show 23 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
C-glycosyl compound, hydroxyisoflavone (CHEBI:8633) / isoflavones, Isoflavonoids (C10524)

Drug created on October 20, 2016 15:50 / Updated on June 04, 2019 07:35