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Basic Information
Basic Information
Structure Compound Image
ID TCMI33844
Ingredient name Smilagenin
Formula C27H44O3
PubChem CID 91439
InChIKey GMBQZIIUCVWOCD-UQHLGXRBSA-N
IUPAC name (1R,2S,4S,5'R,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-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 0.577 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 0.29 DILI 0.828
AMES 0.035 Rat Oral Acute Toxicity 0.08 FDAMDD 0.614
Skin Sensitization 0.977 Carcinogencity 0.256 Eye Corrosion 0.952
Eye Irritation 0.577 Respiratory Toxicity 0.956 Bioconcentration Factors 2.5
IGC50 4.679 LC50FM LC50DM 4.934
NR-AR 0.494 NR-AR-LBD 0.914 NR-AhR 0
NR-Aromatase 0.176 NR-ER 0.481 NR-ER-LBD 0.81
NR-PPAR-gamma 0.361 SR-ARE 0.459 SR-ATAD5 0.016
SR-HSE 0.092 SR-MMP 0.908
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD21084 Scoliosis, unspecified 1.0063775614e-02
TCMD19505 progesterone receptor-positive breast cancer 1.0074924484e-08
TCMD15065 Migraine Disorders 1.0111905790e-02
TCMD22858 TARSAL-CARPAL COALITION SYNDROME 1.0175332995e-03
TCMD19456 Primary malignant neoplasm of lung 1.0210814643e-03
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