PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : Celastrol
PCNDIDC0089
Pubchem CID : 122724
Molecular formula: C29H38O4

Molecular weight : 450.600

Canonical SMILES : CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C)O

Synonymes : celastrol|34157-83-0|Tripterin|Tripterine|(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|Celastrol, Celastrus scandens|C29H38O4|NSC70931|NSC 70931|(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|UNII-L8GG98663L|CHEBI:63959|34157-83-0 (castrol)|L8GG98663L|NSC-70931|D:A-Friedo-24-noroleana-1(10),3,5,7-tetraen-29-oic acid, 3-hydroxy-2-oxo-, (20alpha)-|24,25,26-Trinoroleana-1(10),3,5,7-tetraen-29-oic acid,3-hydroxy-9,13-dimethyl-2-oxo-, (9b,13a,14b,20a)-|3-hydroxy-9beta,13alpha-dimethyl-2-oxo-24,25,26-trinoroleana-1(10),3,5,7-tetraen-29-oic acid|SR-05000002679|MLS002701906|3-Hydroxy-24-nor-2-oxo-1(10),3,5,7-friedelatetraen-29-oic Acid|MFCD03424073|Spectrum_000335|CELASTROL [MI]|Spectrum2_000150|Spectrum3_000233|Spectrum4_001966|Spectrum5_000805|D0I9XH|C12H16NS.Br|SCHEMBL14954|BSPBio_001905|KBioGR_002436|KBioSS_000815|SPECTRUM201664|MLS006011086|DivK1c_000718|SPBio_000260|11-alpha-hydroxyandrostenedione|C12-H16-N-S.Br|DTXSID2040993|GTPL10386|KBio1_000718|KBio2_000815|KBio2_003383|KBio2_005951|KBio3_001405|NINDS_000718|BDBM205457|HMS1923A13|HMS3649E12|HMS3884G09|10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid|BCP07973|CCG-39919|HB4605|s1290|Celastrol, >=98% (HPLC), solid|AKOS025311497|AC-6031|compound 2 [PMID: 28621943]|CS-0409|GS-6082|IDI1_000718|NCGC00178913-01|NCGC00178913-02|NCGC00178913-04|NCGC00178913-05|NCGC00178913-14|HY-13067|NCI60_038570|SMR004702874|LS-157465|C2737|H10498|A822102|Q-100413|Q5057534|SR-05000002679-1|SR-05000002679-3|SR-05000002679-4|(20alpha)-3-hydroxy-2-oxo-D:A-Friedo-24-noroleana-1(10),3,5,7-tetraen-29-oate|(20alpha)-3-hydroxy-2-oxo-D:A-Friedo-24-noroleana-1(10),3,5,7-tetraen-29-oic acid|24-NOR-D:A-FRIEDOOLEANA-1(10),3,5,7-TETRAEN-29-OIC ACID, 3-HYDROXY-2-OXO-|(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-carboxylicacid|(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|(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|(9?,13?,14?,20?)-3-Hydroxy-9,13-dimethyl-2-oxo-24,25,26-trinoroleana-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|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-, (2R,4aS,6aS,12bR,14aS,14bR)-|2-Picenecarboxylic acid,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-|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.)-|3-Hydroxy-9.beta.,13.alpha.-dimethyl-2-oxo-24,25,26-trinoroleana-1(10),3,5,7-tetraen-29-oic acid

Structure
3D structure 2D structure
122724
Predicted properties (NCBI Pubchem)

Physicochemical Properties