NAV

Celastrol

Identification

Generic Name
Celastrol
DrugBank Accession Number
DB18736
Background

Celastrol is a pentacyclic triterpenoid isolated from the root extracts of Tripterygium wilfordii.1

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 450.619
Monoisotopic: 450.277009704
Chemical Formula
C29H38O4
Synonyms
  • 24-nor-d:a-friedooleana-1(10),3,5,7-tetraen-29-oic acid, 3-hydroxy-2-oxo-
  • 24,25,26-trinoroleana-1(10),3,5,7-tetraen-29-oic acid, 3-hydroxy-9,13-dimethyl-2-oxo-, (9.beta.,13.alpha.,14.beta.,20.alpha.)-
  • Tripterin
External IDs
  • NSC-70931
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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
L8GG98663L
CAS number
34157-83-0
InChI Key
KQJSQWZMSAGSHN-JJWQIEBTSA-N
InChI
InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26+,27+,28+,29-/m1/s1
IUPAC Name
(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-carboxylic acid
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)=O

References

General References
  1. NIH Inxight Drugs: Celastrol [Link]
Human Metabolome Database
HMDB0002385
ChemSpider
109405
BindingDB
205457
ChEBI
63959
ChEMBL
CHEMBL301982
ZINC
ZINC000019795938
PDBe Ligand
AQR
Wikipedia
Celastrol
PDB Entries
7wet

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
logP5.33Chemaxon
pKa (Strongest Acidic)4.78Chemaxon
pKa (Strongest Basic)-3.5Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area74.6 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity132.75 m3·mol-1Chemaxon
Polarizability51.41 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
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at April 25, 2024 19:24 / Updated at April 26, 2024 04:06