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Basic Information
Basic Information
Structure Compound Image
ID TCMI18564
Ingredient name Bupleurotoxin
Formula C17H22O2
PubChem CID 44613554
InChIKey UPXPHJXYZGEBCW-PFTJZPSUSA-N
IUPAC name (2Z,8E,10E,14S)-heptadeca-2,8,10-trien-4,6-diyne-1,14-diol
Canonical SMILES CCCC(CCC=CC=CC#CC#CC=CCO)O
Isomeric SMILES CCC[C@@H](CC/C=C/C=C/C#CC#C/C=C\CO)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 258.361 Volume 301.713 Density 0.856
nHA 2 nHD 2 nRot 7
nRing 0 MaxRing 0 nHet 2
Eye Irritation 0.996 fChar 0 nRig 5
Flexibility 1.4 Stereo Centers 1 TPSA 40.46
logS -4.0 logP logD 3.0
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) 258.361 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 2 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 7 Yes
Quantitative estimation of drug-likeness  :  0.544
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.002 H-HT 0.952 DILI 0.98
AMES 0.72 Rat Oral Acute Toxicity 0.196 FDAMDD 0.849
Skin Sensitization 0.958 Carcinogencity 0.812 Eye Corrosion 0.967
Eye Irritation 0.996 Respiratory Toxicity 0.895 Bioconcentration Factors 1.152
IGC50 4.861 LC50FM LC50DM 5.671
NR-AR 0.001 NR-AR-LBD 0.005 NR-AhR 0.01
NR-Aromatase 0.662 NR-ER 0.066 NR-ER-LBD 0.322
NR-PPAR-gamma 0.578 SR-ARE 0.957 SR-ATAD5 0.271
SR-HSE 0.21 SR-MMP 0.018
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
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