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Basic Information
Basic Information
Structure Compound Image
ID TCMI27282
Ingredient name Lasianthionoside A
Formula C19H32O9
PubChem CID 73346007
InChIKey AFKVBZRHBVTZOW-YMLIQYALSA-N
IUPAC name (E)-4-[(1R,4S,5S,6R)-1,4-dihydroxy-2,2,6-trimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]but-3-en-2-one
Canonical SMILES CC1C(C(CC(C1(C=CC(=O)C)O)(C)C)O)OC2C(C(C(C(O2)CO)O)O)O
Isomeric SMILES C[C@@H]1[C@@H]([C@H](CC([C@]1(/C=C/C(=O)C)O)(C)C)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 404.2 Volume 393.906 Density 1.026
nHA 9 nHD 6 nRot 5
nRing 2 MaxRing 6 nHet 9
Eye Irritation 0.061 fChar 0 nRig 14
Flexibility 0.357 Stereo Centers 9 TPSA 156.91
logS -2.0 logP logD 0.0
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) 404.2 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 9 Yes
Number of Hydrogen Bond Donors (NumHDonors) 6 Yes
Wildman-Crippen LogP value (MolLogP) 0.0 No
Number of Rotatable Bonds (NumRotatableBonds) 5 Yes
Quantitative estimation of drug-likeness  :  0.299
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.124 H-HT 0.054 DILI 0.036
AMES 0.201 Rat Oral Acute Toxicity 0.13 FDAMDD 0.003
Skin Sensitization 0.22 Carcinogencity 0.155 Eye Corrosion 0.004
Eye Irritation 0.061 Respiratory Toxicity 0.109 Bioconcentration Factors 0.558
IGC50 2.989 LC50FM LC50DM 3.856
NR-AR 0.601 NR-AR-LBD 0.186 NR-AhR 0.009
NR-Aromatase 0.148 NR-ER 0.455 NR-ER-LBD 0.027
NR-PPAR-gamma 0.009 SR-ARE 0.167 SR-ATAD5 0.048
SR-HSE 0.012 SR-MMP 0.044
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD04277 Cervical Squamous Cell Carcinoma 1.0012875491e-03
TCMD19516 Progression of prostate cancer 1.0012875491e-03
TCMD01495 Anaplastic thyroid carcinoma 1.0232449703e-03
TCMD05883 Coronary Arteriosclerosis 1.0881819617e-02
TCMD05409 Complete atrioventricular block 1.1019465724e-03
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