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Basic Information
Basic Information
Structure Compound Image
ID TCMI00101
Ingredient name 6-[(E)-4-hydroxy-4-methylpent-2-enoyl]-4,6-dimethyl-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carbaldehyde
Formula C20H28O3
PubChem CID 102139552
InChIKey YXSKMJPPIWBXCW-VAWYXSNFSA-N
IUPAC name 6-[(E)-4-hydroxy-4-methylpent-2-enoyl]-4,6-dimethyl-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carbaldehyde
Canonical SMILES CC1=CC=C(C(C1CC=C(C)C)(C)C(=O)C=CC(C)(C)O)C=O
Isomeric SMILES CC1=CC=C(C(C1CC=C(C)C)(C)C(=O)/C=C/C(C)(C)O)C=O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 316.441 Volume 356.472 Density 0.887
nHA 3 nHD 1 nRot 6
nRing 1 MaxRing 6 nHet 3
Eye Irritation 0.538 fChar 0 nRig 10
Flexibility 0.6 Stereo Centers 2 TPSA 54.37
logS -4.0 logP logD 3.0
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) 316.441 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 3 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 6 Yes
Quantitative estimation of drug-likeness  :  0.458
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.006 H-HT 0.425 DILI 0.072
AMES 0.155 Rat Oral Acute Toxicity 0.028 FDAMDD 0.094
Skin Sensitization 0.885 Carcinogencity 0.901 Eye Corrosion 0.022
Eye Irritation 0.538 Respiratory Toxicity 0.97 Bioconcentration Factors 0.991
IGC50 4.176 LC50FM LC50DM 5.372
NR-AR 0.002 NR-AR-LBD 0.004 NR-AhR 0.006
NR-Aromatase 0.02 NR-ER 0.067 NR-ER-LBD 0.017
NR-PPAR-gamma 0.004 SR-ARE 0.74 SR-ATAD5 0.02
SR-HSE 0.626 SR-MMP 0.703
Basic Information
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