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Basic Information
Basic Information
Structure Compound Image
ID TCMI08539
Ingredient name 20-Hydroxyecdysone 3-acetate
Formula C29H46O8
PubChem CID 10951463
InChIKey UWFCFVQTAHITKV-OQQOFWQASA-N
IUPAC name [(2S,3R,5R,9R,10R,13R,14S,17S)-2,14-dihydroxy-10,13-dimethyl-6-oxo-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Canonical SMILES CC(=O)OC1CC2C(=O)C=C3C(C2(CC1O)C)CCC4(C3(CCC4C(C)(C(CCC(C)(C)O)O)O)O)C
Isomeric SMILES CC(=O)O[C@@H]1C[C@H]2C(=O)C=C3[C@@H]([C@]2(C[C@@H]1O)C)CC[C@]4([C@]3(CC[C@@H]4[C@](C)([C@@H](CCC(C)(C)O)O)O)O)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 522.679 Volume 538.327 Density 0.97
nHA 8 nHD 5 nRot 7
nRing 4 MaxRing 17 nHet 8
Eye Irritation 0.056 fChar 0 nRig 22
Flexibility 0.318 Stereo Centers 10 TPSA 144.52
logS -3.0 logP logD 1.0
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) 522.679 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 8 Yes
Number of Hydrogen Bond Donors (NumHDonors) 5 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 7 Yes
Quantitative estimation of drug-likeness  :  0.335
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.107 H-HT 0.238 DILI 0.044
AMES 0.046 Rat Oral Acute Toxicity 0.968 FDAMDD 0.979
Skin Sensitization 0.475 Carcinogencity 0.087 Eye Corrosion 0.003
Eye Irritation 0.056 Respiratory Toxicity 0.958 Bioconcentration Factors 0.474
IGC50 4.175 LC50FM LC50DM 5.995
NR-AR 0.973 NR-AR-LBD 0.855 NR-AhR 0.061
NR-Aromatase 0.894 NR-ER 0.235 NR-ER-LBD 0.005
NR-PPAR-gamma 0.007 SR-ARE 0.173 SR-ATAD5 0.864
SR-HSE 0.06 SR-MMP 0.872
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD08197 estrogen receptor-negative breast cancer 1.0048597232e-05
TCMD20141 Recurrent acute otitis media 1.0053177479e-04
TCMD02279 Autoimmune Chronic Hepatitis 1.0100027893e-05
TCMD10615 High-Risk Neuroblastoma 1.0137087876e-02
TCMD12428 Iris Diseases 1.0137087876e-02
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