NAV

Pristimerin

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

Identification

Generic Name
Pristimerin
DrugBank Accession Number
DB17049
Background

Pristimerin is a quinone methide triterpenoid researched for its anti-cancer potential.1

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 464.646
Monoisotopic: 464.292659768
Chemical Formula
C30H40O4
Synonyms
  • (9.beta.,13.alpha.,14.beta.,20.alpha.)-3-hydroxy-9,13-dimethyl-2-oxo-24,25,26-trinoroleana-1(10),3,5,7-tetraen-29-oic acid
  • 24,25,26-trinoroleana-1(10),3,5,7-tetraen-29-oic acid, 3-hydroxy-9,13-dimethyl-2-oxo-, methyl ester, (9.beta.,13.alpha.,14.beta.,20.alpha.)-
  • Celastrol methyl ester
External IDs
  • NSC-99281
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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.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
28ZK7PR57S
CAS number
1258-84-0
InChI Key
JFACETXYABVHFD-WXPPGMDDSA-N
InChI
InChI=1S/C30H40O4/c1-18-19-8-9-22-28(4,20(19)16-21(31)24(18)32)13-15-30(6)23-17-27(3,25(33)34-7)11-10-26(23,2)12-14-29(22,30)5/h8-9,16,23,32H,10-15,17H2,1-7H3/t23-,26-,27-,28+,29-,30+/m1/s1
IUPAC Name
methyl (2R,4aS,6aS,12bR,14aS,14bR)-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydropicene-2-carboxylate
SMILES
[H][C@@]12C[C@@](C)(CC[C@]1(C)CC[C@]1(C)C3=CC=C4C(C)=C(O)C(=O)C=C4[C@]3(C)CC[C@@]21C)C(=O)OC

References

General References
  1. Chen RZ, Yang F, Zhang M, Sun ZG, Zhang N: Cellular and Molecular Mechanisms of Pristimerin in Cancer Therapy: Recent Advances. Front Oncol. 2021 May 7;11:671548. doi: 10.3389/fonc.2021.671548. eCollection 2021. [Article]
KEGG Compound
C08633
ChemSpider
140269
BindingDB
50481947
ChEBI
8416
ChEMBL
CHEMBL54804
ZINC
ZINC000004097723

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.00109 mg/mLALOGPS
logP6.6ALOGPS
logP5.48Chemaxon
logS-5.6ALOGPS
pKa (Strongest Acidic)9.75Chemaxon
pKa (Strongest Basic)-3.5Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area63.6 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity137.52 m3·mol-1Chemaxon
Polarizability53.36 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at October 11, 2022 18:21 / Updated at December 01, 2022 11:34