Details of the Drug

General Information of Drug (ID: DMWQIJX)

Drug Name
Celastrol
Synonyms
Tripterin; Tripterine; Celastrol, Celastrus scandens; (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)-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; 3-Hydroxy-24-nor-2-oxo-1(10),3,5,7-friedelatetraen-29-oic Acid
Indication
Disease Entry ICD 11 Status REF
Motor neurone disease 8B60 Preclinical [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 450.6
Logarithm of the Partition Coefficient (xlogp) 5.9
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C29H38O4
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
Canonical 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
Cross-matching ID
PubChem CID
122724
ChEBI ID
CHEMBL301982
CAS Number
34157-83-0
TTD ID
D0I9XH
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Interleukin-1 beta (IL1B) TTRYK0X IL1B_HUMAN Suppressor [1]
Tumor necrosis factor (TNF) TTF8CQI TNFA_HUMAN Suppressor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Activator of 90 kDa heat shock protein ATPase homolog 1 (AHSA1) OTC7AFHT AHSA1_HUMAN Gene/Protein Processing [2]
Aldo-keto reductase family 1 member C1 (AKR1C1) OTQKR4CM AK1C1_HUMAN Gene/Protein Processing [2]
Aldo-keto reductase family 1 member C2 (AKR1C2) OTQ2XMO3 AK1C2_HUMAN Gene/Protein Processing [2]
Alpha-crystallin B chain (CRYAB) OTY4JGYU CRYAB_HUMAN Gene/Protein Processing [3]
Amino acid transporter heavy chain SLC3A2 (SLC3A2) OTBR33M9 4F2_HUMAN Gene/Protein Processing [2]
AT-rich interactive domain-containing protein 5B (ARID5B) OTUQ4CQY ARI5B_HUMAN Gene/Protein Processing [2]
Baculoviral IAP repeat-containing protein 5 (BIRC5) OTILXZYL BIRC5_HUMAN Gene/Protein Processing [2]
BAG family molecular chaperone regulator 3 (BAG3) OTVXYUDQ BAG3_HUMAN Gene/Protein Processing [2]
C-C motif chemokine 3 (CCL3) OTW2H3ND CCL3_HUMAN Gene/Protein Processing [3]
Calcyclin-binding protein (CACYBP) OTJMZD2T CYBP_HUMAN Gene/Protein Processing [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Motor neurone disease
ICD Disease Classification 8B60
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Interleukin-1 beta (IL1B) DTT IL1B 4.74E-01 8.78E-03 0.02
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Emerging disease-modifying therapies for the treatment of motor neuron disease/amyotropic lateral sclerosis. Expert Opin Emerg Drugs. 2007 May;12(2):229-52.
2 Gene expression signature-based chemical genomic prediction identifies a novel class of HSP90 pathway modulators. Cancer Cell. 2006 Oct;10(4):321-30.
3 The quinone methide aurin is a heat shock response inducer that causes proteotoxic stress and Noxa-dependent apoptosis in malignant melanoma cells. J Biol Chem. 2015 Jan 16;290(3):1623-38.