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Celastrol

CAT: 1410-M14158-06Size: 100 mgDry Ice: NoHazardous: No
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CAT#:1410-M14158-06Size:100 mg
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Description
Celastrol (Tripterin) is an active compound extracted from Chinese medicine Thunder of God Vine.
CAS Number
34157-83-0
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
450.6096
Molecular Formula
C29H38O4
Notes
Research use only, not for human use.
Receptor
20Sproteasome

Chemical Information

Celastrol

Celastrol is a pentacyclic triterpenoid that is 24,25,26-trinoroleana-1(10),3,5,7-tetraen-29-oic acid bearing an oxo substituent at position 2, a hydroxy substituent at position 3 and two methyl groups at positions 9 and 13. An antioxidant and anti-inflammatory agent. Potently inhibits lipid peroxidation in mitochondria and inhibits TNF-alpha-induced NFB activation. Also shown to inhibit topoisomerase II activity in vitro (IC50 = 7.41 M). It has a role as an antioxidant, a metabolite, an anti-inflammatory drug, an antineoplastic agent, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor and a Hsp90 inhibitor. It is a monocarboxylic acid and a pentacyclic triterpenoid.

CAS Number34157-83-0
PubChem CID122724
IUPAC Name(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
Molecular FormulaC29H38O4
Molecular Weight450.6
XLogP5.9
Topological Polar Surface Area74.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count33
Formal Charge0
Complexity1100
SMILES
CC1=C(C(=O)C=C2C1=CC=C3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)O)C)C)C)C)O
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
InChIKey
KQJSQWZMSAGSHN-JJWQIEBTSA-N
Chemical Structure
2D Structure
2D structure of Celastrol
CAS: 34157-83-0
CID: 122724
Formula: C29H38O4
MW: 450.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight450.6
XLogP35.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass450.27700969
Monoisotopic Mass450.27700969
Topological Polar Surface Area74.6 Ų
Heavy Atom Count33
Formal Charge0
Complexity1100
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
200694Celastrol

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