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Basic Information
Basic Information
Structure Compound Image
ID TCMI35226
Ingredient name Trifloroside
Formula C35H42O20
PubChem CID 101688128
InChIKey RMBMLYUFYBZPCX-XQARLGSBSA-N
IUPAC name [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[[(3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]oxan-3-yl] 2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
Canonical SMILES CC(=O)OCC1C(C(C(C(O1)OC2C(C3CCOC(=O)C3=CO2)C=C)OC(=O)C)OC(=O)C)OC(=O)C4=C(C(=CC=C4)OC5C(C(C(C(O5)CO)O)O)O)O
Isomeric SMILES CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@@H]3CCOC(=O)C3=CO2)C=C)OC(=O)C)OC(=O)C)OC(=O)C4=C(C(=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 782.7 Volume 720.574 Density 1.086
nHA 20 nHD 5 nRot 16
nRing 5 MaxRing 10 nHet 20
Eye Irritation 0.011 fChar 0 nRig 35
Flexibility 0.457 Stereo Centers 13 TPSA 278.8
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) 782.7 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 20 Yes
Number of Hydrogen Bond Donors (NumHDonors) 5 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 16 Yes
Quantitative estimation of drug-likeness  :  0.095
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.328 H-HT 0.926 DILI 0.954
AMES 0.054 Rat Oral Acute Toxicity 0.017 FDAMDD 0.021
Skin Sensitization 0.063 Carcinogencity 0.107 Eye Corrosion 0.003
Eye Irritation 0.011 Respiratory Toxicity 0.11 Bioconcentration Factors 0.64
IGC50 3.912 LC50FM LC50DM 7.025
NR-AR 0.081 NR-AR-LBD 0.091 NR-AhR 0.012
NR-Aromatase 0.037 NR-ER 0.615 NR-ER-LBD 0.009
NR-PPAR-gamma 0.017 SR-ARE 0.065 SR-ATAD5 0.025
SR-HSE 0.028 SR-MMP 0.472
Basic Information
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