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Basic Information
Basic Information
Structure Compound Image
ID TCMI01345
Ingredient name (25S)-5beta-spirostan-3beta-yl beta-D-glucoside
Formula C33H54O8
PubChem CID 440454
InChIKey ZNEIIZNXGCIAAL-TXUJEBAWSA-N
IUPAC name (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol
Canonical SMILES CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)OC1
Isomeric SMILES C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C)OC1
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 578.787 Volume 589.751 Density 0.981
nHA 8 nHD 4 nRot 3
nRing 7 MaxRing 20 nHet 8
Eye Irritation 0.037 fChar 0 nRig 36
Flexibility 0.083 Stereo Centers 17 TPSA 117.84
logS -4.0 logP logD 4.0
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) 578.787 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 8 Yes
Number of Hydrogen Bond Donors (NumHDonors) 4 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 3 Yes
Quantitative estimation of drug-likeness  :  0.375
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.983 H-HT 0.174 DILI 0.488
AMES 0.137 Rat Oral Acute Toxicity 0.039 FDAMDD 0.147
Skin Sensitization 0.967 Carcinogencity 0.296 Eye Corrosion 0.011
Eye Irritation 0.037 Respiratory Toxicity 0.972 Bioconcentration Factors 1.387
IGC50 4.303 LC50FM LC50DM 4.255
NR-AR 0.492 NR-AR-LBD 0.904 NR-AhR 0
NR-Aromatase 0.35 NR-ER 0.717 NR-ER-LBD 0.262
NR-PPAR-gamma 0.652 SR-ARE 0.547 SR-ATAD5 0.11
SR-HSE 0.063 SR-MMP 0.9
Basic Information
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