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Basic Information
Basic Information
Structure Compound Image
ID TCMI18565
Ingredient name bupleurynol
Formula C18H24O
PubChem CID 5315554
InChIKey NSVMMMROPMMCOH-LLBVTOMBSA-N
IUPAC name (2Z,9E,11E)-octadeca-2,9,11-trien-5,7-diyn-1-ol
Canonical SMILES CCCCCCC=CC=CC#CC#CCC=CCO
Isomeric SMILES CCCCCC/C=C/C=C/C#CC#CC/C=C\CO
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 256.4 Volume 310.219 Density 0.826
nHA 1 nHD 1 nRot 8
nRing 0 MaxRing 0 nHet 1
Eye Irritation 0.993 fChar 0 nRig 5
Flexibility 1.6 Stereo Centers 0 TPSA 20.23
logS -4.0 logP logD 4.0
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) 256.4 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 1 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 8 Yes
Quantitative estimation of drug-likeness  :  0.301
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.014 H-HT 0.63 DILI 0.97
AMES 0.814 Rat Oral Acute Toxicity 0.038 FDAMDD 0.195
Skin Sensitization 0.966 Carcinogencity 0.734 Eye Corrosion 0.941
Eye Irritation 0.993 Respiratory Toxicity 0.865 Bioconcentration Factors 2.568
IGC50 5.201 LC50FM LC50DM 5.88
NR-AR 0.001 NR-AR-LBD 0.005 NR-AhR 0.021
NR-Aromatase 0.827 NR-ER 0.154 NR-ER-LBD 0.295
NR-PPAR-gamma 0.647 SR-ARE 0.945 SR-ATAD5 0.39
SR-HSE 0.872 SR-MMP 0.045
Basic Information
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