Pristimerin
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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
- 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
Pharmacology
- Indication
Not Available
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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
- 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.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
- 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]
- External Links
- KEGG Compound
- C08633
- ChemSpider
- 140269
- BindingDB
- 50481947
- ChEBI
- 8416
- ChEMBL
- CHEMBL54804
- ZINC
- ZINC000004097723
Clinical Trials
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 0.00109 mg/mL ALOGPS logP 6.6 ALOGPS logP 5.48 Chemaxon logS -5.6 ALOGPS pKa (Strongest Acidic) 9.75 Chemaxon pKa (Strongest Basic) -3.5 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 63.6 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 137.52 m3·mol-1 Chemaxon Polarizability 53.36 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Drug created at October 11, 2022 18:21 / Updated at December 01, 2022 11:34