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Basic Information
Basic Information
Structure Compound Image
ID TCMI19217
Ingredient name Celastrol
Formula C29H38O4
PubChem CID 122724
InChIKey KQJSQWZMSAGSHN-JJWQIEBTSA-N
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=C3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C)O
Isomeric 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
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 450.28 Volume 486.7 Density 0.925
nHA 4 nHD 2 nRot 1
nRing 5 MaxRing 22 nHet 4
Eye Irritation 0.013 fChar 0 nRig 28
Flexibility 0.036 Stereo Centers 6 TPSA 74.6
logS -4.0 logP logD 3.0
Basic Information
Drug-likeness
Info
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term Value Judgment
The average molecular weight (MolWt) 450.28 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 4 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 5.0 No
Number of Rotatable Bonds (NumRotatableBonds) 1 Yes
Quantitative estimation of drug-likeness  :  0.466
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.013 H-HT 0.896 DILI 0.03
AMES 0.113 Rat Oral Acute Toxicity 0.591 FDAMDD 0.496
Skin Sensitization 0.243 Carcinogencity 0.729 Eye Corrosion 0.004
Eye Irritation 0.013 Respiratory Toxicity 0.975 Bioconcentration Factors 0.107
IGC50 2.839 LC50FM LC50DM 3.805
NR-AR 0.581 NR-AR-LBD 0.876 NR-AhR 0.029
NR-Aromatase 0.84 NR-ER 0.152 NR-ER-LBD 0.008
NR-PPAR-gamma 0.004 SR-ARE 0.924 SR-ATAD5 0.853
SR-HSE 0.798 SR-MMP 0.965
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD09469 Germinoma 1.0011909699e-08
TCMD15882 Myeloproliferative disease 1.0019777231e-18
TCMD10308 Hepatitis E 1.0024200010e-05
TCMD06064 Cryptococcosis 1.0024609657e-06
TCMD06673 Developmental Disabilities 1.0038814486e-02
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