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Basic Information
Basic Information
Structure Compound Image
ID TCMI34388
Ingredient name Taiwaniaquinol F
Formula C20H26O5
PubChem CID 46880979
InChIKey VIRHHCMHBQFERA-UYAOXDASSA-N
IUPAC name (4aS,9aS)-5,8-dihydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-4,9a-dihydro-3H-fluorene-2,9-dione
Canonical SMILES CC(C)C1=C(C2=C(C(=C1OC)O)C3(CCC(=O)C(C3C2=O)(C)C)C)O
Isomeric SMILES CC(C)C1=C(C2=C(C(=C1OC)O)[C@]3(CCC(=O)C([C@H]3C2=O)(C)C)C)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 346.4 Volume 359.576 Density 0.963
nHA 5 nHD 2 nRot 2
nRing 3 MaxRing 13 nHet 5
Eye Irritation 0.792 fChar 0 nRig 17
Flexibility 0.118 Stereo Centers 2 TPSA 83.83
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) 346.4 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 5 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 2 Yes
Quantitative estimation of drug-likeness  :  0.798
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.003 H-HT 0.206 DILI 0.337
AMES 0.068 Rat Oral Acute Toxicity 0.296 FDAMDD 0.294
Skin Sensitization 0.7 Carcinogencity 0.449 Eye Corrosion 0.003
Eye Irritation 0.792 Respiratory Toxicity 0.97 Bioconcentration Factors 1.203
IGC50 4.499 LC50FM LC50DM 6.675
NR-AR 0.008 NR-AR-LBD 0.047 NR-AhR 0.118
NR-Aromatase 0.943 NR-ER 0.201 NR-ER-LBD 0.702
NR-PPAR-gamma 0.877 SR-ARE 0.708 SR-ATAD5 0.36
SR-HSE 0.462 SR-MMP 0.955
Basic Information
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