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Basic Information
Basic Information
Structure Compound Image
ID TCMI12715
Ingredient name 3-O-Feruloylquinic acid
Formula C17H20O9
PubChem CID 9799386
InChIKey RAGZUCNPTLULOL-KJJWLSQTSA-N
IUPAC name (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
Canonical SMILES COC1=C(C=CC(=C1)C=CC(=O)OC2CC(CC(C2O)O)(C(=O)O)O)O
Isomeric SMILES COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2O)O)(C(=O)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 368.338 Volume 348.769 Density 1.055
nHA 9 nHD 5 nRot 6
nRing 2 MaxRing 6 nHet 9
Eye Irritation 0.361 fChar 0 nRig 15
Flexibility 0.4 Stereo Centers 4 TPSA 153.75
logS -1.0 logP logD 0.0
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) 368.338 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 9 Yes
Number of Hydrogen Bond Donors (NumHDonors) 5 Yes
Wildman-Crippen LogP value (MolLogP) 0.0 No
Number of Rotatable Bonds (NumRotatableBonds) 6 Yes
Quantitative estimation of drug-likeness  :  0.347
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.014 H-HT 0.315 DILI 0.199
AMES 0.011 Rat Oral Acute Toxicity 0.031 FDAMDD 0.214
Skin Sensitization 0.058 Carcinogencity 0.047 Eye Corrosion 0.008
Eye Irritation 0.361 Respiratory Toxicity 0.046 Bioconcentration Factors 0.4
IGC50 3.208 LC50FM LC50DM 4.4
NR-AR 0.102 NR-AR-LBD 0.469 NR-AhR 0.067
NR-Aromatase 0.803 NR-ER 0.332 NR-ER-LBD 0.008
NR-PPAR-gamma 0.436 SR-ARE 0.249 SR-ATAD5 0.748
SR-HSE 0.146 SR-MMP 0.173
Basic Information
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