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Basic Information
Basic Information
Structure Compound Image
ID TCMI36338
Ingredient name beta-neoclovene
Formula C15H24
PubChem CID 595094
InChIKey BUDWHMNUSAOQBI-UHFFFAOYSA-N
IUPAC name 6,8,8-trimethyl-2-methylidenetricyclo[5.2.2.01,6]undecane
Canonical SMILES CC1(CC23CCC1C2(CCCC3=C)C)C
Isomeric SMILES CC1(CC23CCC1C2(CCCC3=C)C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 204.357 Volume 239.69 Density 0.852
nHA 0 nHD 0 nRot 0
nRing 3 MaxRing 6 nHet 0
Eye Irritation 0.922 fChar 0 nRig 14
Flexibility 0 Stereo Centers 3 TPSA 0
logS -5.0 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) 204.357 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 0 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 5.0 No
Number of Rotatable Bonds (NumRotatableBonds) 0 Yes
Quantitative estimation of drug-likeness  :  0.507
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.015 H-HT 0.295 DILI 0.023
AMES 0.013 Rat Oral Acute Toxicity 0.094 FDAMDD 0.561
Skin Sensitization 0.062 Carcinogencity 0.094 Eye Corrosion 0.111
Eye Irritation 0.922 Respiratory Toxicity 0.956 Bioconcentration Factors 3.01
IGC50 4.115 LC50FM LC50DM 5.558
NR-AR 0.088 NR-AR-LBD 0.017 NR-AhR 0.002
NR-Aromatase 0.32 NR-ER 0.134 NR-ER-LBD 0.076
NR-PPAR-gamma 0.087 SR-ARE 0.055 SR-ATAD5 0.005
SR-HSE 0.062 SR-MMP 0.101
Basic Information
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