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Basic Information
Basic Information
Structure Compound Image
ID TCMI02552
Ingredient name (8)-Shogaol
Formula C19H28O3
PubChem CID 6442560
InChIKey LGZSMXJRMTYABD-MDZDMXLPSA-N
IUPAC name (E)-1-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one
Canonical SMILES CCCCCCCC=CC(=O)CCC1=CC(=C(C=C1)O)OC
Isomeric SMILES CCCCCCC/C=C/C(=O)CCC1=CC(=C(C=C1)O)OC
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 304.2 Volume 341.812 Density 0.89
nHA 3 nHD 1 nRot 11
nRing 1 MaxRing 6 nHet 3
Eye Irritation 0.974 fChar 0 nRig 8
Flexibility 1.375 Stereo Centers 0 TPSA 46.53
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) 304.2 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 3 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 5.0 No
Number of Rotatable Bonds (NumRotatableBonds) 11 Yes
Quantitative estimation of drug-likeness  :  0.471
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.125 H-HT 0.048 DILI 0.283
AMES 0.172 Rat Oral Acute Toxicity 0.037 FDAMDD 0.318
Skin Sensitization 0.95 Carcinogencity 0.326 Eye Corrosion 0.743
Eye Irritation 0.974 Respiratory Toxicity 0.894 Bioconcentration Factors 2.141
IGC50 5.266 LC50FM LC50DM 5.667
NR-AR 0.203 NR-AR-LBD 0.018 NR-AhR 0.037
NR-Aromatase 0.6 NR-ER 0.333 NR-ER-LBD 0.069
NR-PPAR-gamma 0.868 SR-ARE 0.562 SR-ATAD5 0.232
SR-HSE 0.345 SR-MMP 0.643
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD00888 Adult Liver Carcinoma 1.0024484087e-04
TCMD01081 AIDS-Related Opportunistic Infections 1.0107059394e-02
TCMD17427 Oral Submucous Fibrosis 1.0107059394e-02
TCMD14180 Malignant neoplasm of ovary 1.0138719584e-06
TCMD12453 Isaacs syndrome 1.0149030398e-02
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