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Basic Information
Basic Information
Structure Compound Image
ID TCMI34005
Ingredient name Tigogenin
Formula C27H44O3
PubChem CID 99516
InChIKey GMBQZIIUCVWOCD-MFRNJXNGSA-N
IUPAC name (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
Canonical SMILES CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)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)C)C)OC1
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 416.6 Volume 450.58 Density 0.924
nHA 3 nHD 1 nRot 0
nRing 6 MaxRing 20 nHet 3
Eye Irritation 0.591 fChar 0 nRig 30
Flexibility 0 Stereo Centers 12 TPSA 38.69
logS -6.0 logP logD 5.0
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) 416.6 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 3 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 6.0 No
Number of Rotatable Bonds (NumRotatableBonds) 0 Yes
Quantitative estimation of drug-likeness  :  0.543
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.996 H-HT 0.306 DILI 0.826
AMES 0.069 Rat Oral Acute Toxicity 0.161 FDAMDD 0.838
Skin Sensitization 0.979 Carcinogencity 0.411 Eye Corrosion 0.957
Eye Irritation 0.591 Respiratory Toxicity 0.965 Bioconcentration Factors 1.734
IGC50 4.109 LC50FM LC50DM 4.486
NR-AR 0.882 NR-AR-LBD 0.961 NR-AhR 0
NR-Aromatase 0.019 NR-ER 0.764 NR-ER-LBD 0.92
NR-PPAR-gamma 0.17 SR-ARE 0.485 SR-ATAD5 0.012
SR-HSE 0.05 SR-MMP 0.88
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD19516 Progression of prostate cancer 1.0012875491e-03
TCMD19390 Primary biliary cirrhosis 1.0025336803e-02
TCMD01386 Amyloidosis 1.0058951326e-02
TCMD05360 Comedo Carcinoma 1.0067592158e-06
TCMD14144 Malignant neoplasm of esophagus 1.0160117806e-02
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