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Basic Information
Basic Information
Structure Compound Image
ID TCMI27918
Ingredient name luteone
Formula C20H18O6
PubChem CID 5281797
InChIKey MMPVAPMCVABQPS-UHFFFAOYSA-N
IUPAC name 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)chromen-4-one
Canonical SMILES CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=C(C=C(C=C3)O)O)O)C
Isomeric SMILES CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=C(C=C(C=C3)O)O)O)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 354.4 Volume 357.82 Density 0.99
nHA 6 nHD 4 nRot 3
nRing 3 MaxRing 10 nHet 6
Eye Irritation 0.896 fChar 0 nRig 19
Flexibility 0.158 Stereo Centers 0 TPSA 111.13
logS -3.0 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) 354.4 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 6 Yes
Number of Hydrogen Bond Donors (NumHDonors) 4 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 3 Yes
Quantitative estimation of drug-likeness  :  0.533
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.024 H-HT 0.308 DILI 0.663
AMES 0.104 Rat Oral Acute Toxicity 0.298 FDAMDD 0.149
Skin Sensitization 0.93 Carcinogencity 0.102 Eye Corrosion 0.003
Eye Irritation 0.896 Respiratory Toxicity 0.081 Bioconcentration Factors 1.2
IGC50 4.663 LC50FM LC50DM 6.401
NR-AR 0.024 NR-AR-LBD 0.245 NR-AhR 0.957
NR-Aromatase 0.714 NR-ER 0.966 NR-ER-LBD 0.979
NR-PPAR-gamma 0.969 SR-ARE 0.909 SR-ATAD5 0.563
SR-HSE 0.864 SR-MMP 0.972
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD16008 MYOPATHY, MYOSIN STORAGE (disorder) 1.0681340591e-07
TCMD16003 Myopathy, Myofibrillar, 9, with Early Respiratory Failure 1.4038333348e-06
TCMD10799 Hyaline Body Myopathy 6.9174396206e-07
TCMD15956 Myopathy 9.7917375100e-04
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