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Basic Information
Basic Information
Structure Compound Image
ID TCMI10776
Ingredient name Caryophyllenol I
Formula C15H24O
PubChem CID 20839092
InChIKey DWUYGFWOANEJRE-YQUHTDHPSA-N
IUPAC name (1R,3E,5S,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-3-en-5-ol
Canonical SMILES CC1=CCC2C(CC2(C)C)C(=C)CCC1O
Isomeric SMILES C/C/1=C\C[C@@H]2[C@H](CC2(C)C)C(=C)CC[C@@H]1O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 220.35 Volume 254.401 Density 0.865
nHA 1 nHD 1 nRot 0
nRing 2 MaxRing 11 nHet 1
Eye Irritation 0.276 fChar 0 nRig 13
Flexibility 0 Stereo Centers 3 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) 220.35 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) 0 Yes
Quantitative estimation of drug-likeness  :  0.617
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.07 H-HT 0.217 DILI 0.042
AMES 0.006 Rat Oral Acute Toxicity 0.187 FDAMDD 0.971
Skin Sensitization 0.451 Carcinogencity 0.33 Eye Corrosion 0.056
Eye Irritation 0.276 Respiratory Toxicity 0.939 Bioconcentration Factors 2.758
IGC50 3.939 LC50FM LC50DM 6.706
NR-AR 0.263 NR-AR-LBD 0.012 NR-AhR 0.003
NR-Aromatase 0.01 NR-ER 0.281 NR-ER-LBD 0.033
NR-PPAR-gamma 0.009 SR-ARE 0.079 SR-ATAD5 0.008
SR-HSE 0.054 SR-MMP 0.265
Basic Information
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