Celastrol
Celastrol Structure
Systematic / 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-tetradecahydro-2-picenecarboxylic acid
ID: Reference5864
Other Names:
Tripterin;
Tripterine;
Triterpene;
(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;
(2R,4aS,6aS,12bR,14aS,14bR)-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-Tetradecahydro-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-2-picenecarboxylic acid
; more
Formula: C29H38O4
Class: Endogenous Metabolites
Spectral Data
Celastrol mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.
Available MS Data
| Used Instruments | Q Exactive Orbitrap |
| No. of Spectral Trees | 1 |
| No. of Spectra | 119 |
| Tandem Spectra | MS1, MS2 |
| Ionization Methods | ESI |
| Analyzers | FT |
| Last Modification | 10/31/2016 9:16:41 AM |
Identificators
| 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 |
| InChI Key | KQJSQWZMSAGSHN-JJWQIEBTSA-N |
| Canonical SMILES | CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C)O |
| CAS | 34157830 |
| Splash | |
| Other Names |
Tripterin; Tripterine; Triterpene; (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; (2R,4aS,6aS,12bR,14aS,14bR)-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-Tetradecahydro-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-2-picenecarboxylic acid; (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; (20α)-3-Hydroxy-2-oxo-D:A-friedo-24-noroleana-1(10),3,5,7-tetraen-29-oate; (20α)-3-Hydroxy-2-oxo-D:A-friedo-24-noroleana-1(10),3,5,7-tetraen-29-oic acid; 1,2,3,4,4a,5,6,6a, 11,12b,13,14,14a,14b-Tetradecahydro-10-hydroxy-2,4a,6a,9,12b, 14a-hexamethyl-11-oxo-2-picenecarboxylic acid; 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-tetradecahydro-picene-2-carboxylic acid; 2-Picenecarboxylic acid, 1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydro-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-; 3-Hydroxy-24-nor-2-oxo-1(10),3,5,7-friedelatetraen-29-oic acid; 3-Hydroxy-9β,13α-dimethyl-2-oxo-24,25,26-trinoroleana-1(10),3,5,7-tetraen-29-oic acid |
In Other Databases
| PubChem | 122724 |
| ChEMBL | CHEMBL301982 |
| ChemIDPlus | 034157830 |
| ChEBI | CHEBI:63959 |
| ChemSpider | 109405 |
| HMDb | HMDB02385 |
| Wikipedia | Celastrol |