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Basic Information
Basic Information
Structure Compound Image
ID TCMI00600
Ingredient name (-)-Endo-alpha-bergamotene
Formula C15H24
PubChem CID 6429303
InChIKey YMBFCQPIMVLNIU-KKUMJFAQSA-N
IUPAC name (1S,5S,6S)-2,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-2-ene
Canonical SMILES CC1=CCC2CC1C2(C)CCC=C(C)C
Isomeric SMILES CC1=CC[C@H]2C[C@@H]1[C@@]2(C)CCC=C(C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 204.35 Volume 245.61 Density 0.831
nHA 0 nHD 0 nRot 3
nRing 3 MaxRing 0 nHet 0
Eye Irritation 0.977 fChar 0 nRig 9
Flexibility 0.333 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) 204.35 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 0 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 6.0 No
Number of Rotatable Bonds (NumRotatableBonds) 3 Yes
Quantitative estimation of drug-likeness  :  0.583
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.027 H-HT 0.725 DILI 0.032
AMES 0.002 Rat Oral Acute Toxicity 0.017 FDAMDD 0.027
Skin Sensitization 0.772 Carcinogencity 0.061 Eye Corrosion 0.961
Eye Irritation 0.977 Respiratory Toxicity 0.145 Bioconcentration Factors 3.377
IGC50 4.28 LC50FM LC50DM 6.367
NR-AR 0.06 NR-AR-LBD 0.004 NR-AhR 0.007
NR-Aromatase 0.016 NR-ER 0.07 NR-ER-LBD 0.15
NR-PPAR-gamma 0.005 SR-ARE 0.051 SR-ATAD5 0.007
SR-HSE 0.448 SR-MMP 0.567
Basic Information
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