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Basic Information
Basic Information
Structure Compound Image
ID TCMI07155
Ingredient name Humulene
Formula C15H24
PubChem CID 5281520
InChIKey FAMPSKZZVDUYOS-HRGUGZIWSA-N
IUPAC name (1E,4E,8E)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene
Canonical SMILES CC1=CCC(C=CCC(=CCC1)C)(C)C
Isomeric SMILES C/C/1=C\CC(/C=C/C/C(=C/CC1)/C)(C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 204.357 Volume 251.53 Density 0.812
nHA 0 nHD 0 nRot 0
nRing 1 MaxRing 11 nHet 0
Eye Irritation 0.958 fChar 0 nRig 11
Flexibility 0 Stereo Centers 0 TPSA 0
logS -6.0 logP logD 5.0
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  :  0.485
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.003 H-HT 0.077 DILI 0.02
AMES 0.002 Rat Oral Acute Toxicity 0.001 FDAMDD 0.889
Skin Sensitization 0.952 Carcinogencity 0.028 Eye Corrosion 0.97
Eye Irritation 0.958 Respiratory Toxicity 0.013 Bioconcentration Factors 3.745
IGC50 4.919 LC50FM LC50DM 6.246
NR-AR 0.002 NR-AR-LBD 0.004 NR-AhR 0.011
NR-Aromatase 0.007 NR-ER 0.056 NR-ER-LBD 0.004
NR-PPAR-gamma 0.004 SR-ARE 0.632 SR-ATAD5 0.004
SR-HSE 0.462 SR-MMP 0.373
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
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