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Basic Information
Basic Information
Structure Compound Image
ID TCMI34796
Ingredient name Thalictoside
Formula C14H19NO8
PubChem CID 21629843
InChIKey JRSACOBIDKCJGV-RKQHYHRCSA-N
IUPAC name (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(2-nitroethyl)phenoxy]oxane-3,4,5-triol
Canonical SMILES C1=CC(=CC=C1CC[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O
Isomeric SMILES C1=CC(=CC=C1CC[N+](=O)[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) 329.305 Volume 304.36 Density 1.081
nHA 9 nHD 4 nRot 6
nRing 2 MaxRing 6 nHet 9
Eye Irritation 0.136 fChar 0 nRig 13
Flexibility 0.462 Stereo Centers 5 TPSA 142.52
logS -1.0 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) 329.305 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 9 Yes
Number of Hydrogen Bond Donors (NumHDonors) 4 Yes
Wildman-Crippen LogP value (MolLogP) 0.0 No
Number of Rotatable Bonds (NumRotatableBonds) 6 Yes
Quantitative estimation of drug-likeness  :  0.372
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.402 H-HT 0.304 DILI 0.026
AMES 0.08 Rat Oral Acute Toxicity 0.547 FDAMDD 0.029
Skin Sensitization 0.802 Carcinogencity 0.801 Eye Corrosion 0.004
Eye Irritation 0.136 Respiratory Toxicity 0.086 Bioconcentration Factors 0.563
IGC50 2.832 LC50FM LC50DM 4.758
NR-AR 0.533 NR-AR-LBD 0.522 NR-AhR 0.051
NR-Aromatase 0.016 NR-ER 0.386 NR-ER-LBD 0.032
NR-PPAR-gamma 0.004 SR-ARE 0.123 SR-ATAD5 0.021
SR-HSE 0.006 SR-MMP 0.018
Basic Information
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