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Basic Information
Basic Information
Structure Compound Image
ID TCMI35083
Ingredient name Coumaroyl quinic acid (isomer of 758, 760)
Formula C16H18O8
PubChem CID 14158101
InChIKey BMRSEYFENKXDIS-ZZXKWVIFSA-N
IUPAC name 1,3,4-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
Canonical SMILES C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC=C(C=C2)O)O)O
Isomeric SMILES C1C(C(C(CC1(C(=O)O)O)OC(=O)/C=C/C2=CC=C(C=C2)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 338.312 Volume 322.682 Density 1.048
nHA 8 nHD 5 nRot 5
nRing 2 MaxRing 6 nHet 8
Eye Irritation 0.04 fChar 0 nRig 15
Flexibility 0.333 Stereo Centers 4 TPSA 144.52
logS -2.0 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) 338.312 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 8 Yes
Number of Hydrogen Bond Donors (NumHDonors) 5 Yes
Wildman-Crippen LogP value (MolLogP) 0.0 No
Number of Rotatable Bonds (NumRotatableBonds) 5 Yes
Quantitative estimation of drug-likeness  :  0.37
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.008 H-HT 0.113 DILI 0.12
AMES 0.007 Rat Oral Acute Toxicity 0.052 FDAMDD 0.009
Skin Sensitization 0.048 Carcinogencity 0.027 Eye Corrosion 0.003
Eye Irritation 0.04 Respiratory Toxicity 0.016 Bioconcentration Factors 0.223
IGC50 2.905 LC50FM LC50DM 4.818
NR-AR 0.035 NR-AR-LBD 0.843 NR-AhR 0.097
NR-Aromatase 0.298 NR-ER 0.34 NR-ER-LBD 0.147
NR-PPAR-gamma 0.894 SR-ARE 0.639 SR-ATAD5 0.825
SR-HSE 0.118 SR-MMP 0.276
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD15698 Muscular Dystrophy 1.4033199811e-03
TCMD19337 Premature Menopause 2.1771103441e-02
TCMD14476 Meckel Syndrome, Type 6 2.1900748966e-05
TCMD07227 Dyskinetic syndrome 2.5299716948e-02
TCMD19525 Progressive cGVHD 3.3176534163e-02
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