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Basic Information
Basic Information
Structure Compound Image
ID TCMI20468
Ingredient name Coniferaldehyde glucoside
Formula C16H20O8
PubChem CID 15699109
InChIKey PJFKUPRDDXTASO-FAOXUISGSA-N
IUPAC name (E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enal
Canonical SMILES COC1=C(C=CC(=C1)C=CC=O)OC2C(C(C(C(O2)CO)O)O)O
Isomeric SMILES COC1=C(C=CC(=C1)/C=C/C=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 340.32 Volume 325.319 Density 1.045
nHA 8 nHD 4 nRot 6
nRing 2 MaxRing 6 nHet 8
Eye Irritation 0.141 fChar 0 nRig 14
Flexibility 0.429 Stereo Centers 5 TPSA 125.68
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) 340.32 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 8 Yes
Number of Hydrogen Bond Donors (NumHDonors) 4 Yes
Wildman-Crippen LogP value (MolLogP) 0.0 No
Number of Rotatable Bonds (NumRotatableBonds) 6 Yes
Quantitative estimation of drug-likeness  :  0.387
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.178 H-HT 0.036 DILI 0.117
AMES 0.435 Rat Oral Acute Toxicity 0.034 FDAMDD 0.005
Skin Sensitization 0.508 Carcinogencity 0.775 Eye Corrosion 0.004
Eye Irritation 0.141 Respiratory Toxicity 0.138 Bioconcentration Factors 0.663
IGC50 3.564 LC50FM LC50DM 4.748
NR-AR 0.091 NR-AR-LBD 0.389 NR-AhR 0.015
NR-Aromatase 0.041 NR-ER 0.51 NR-ER-LBD 0.015
NR-PPAR-gamma 0.005 SR-ARE 0.148 SR-ATAD5 0.017
SR-HSE 0.004 SR-MMP 0.026
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD18481 Peripheral Neuropathy 1.0133700971e-02
TCMD03245 Breast Lobular Carcinoma 1.0195303539e-04
TCMD08197 estrogen receptor-negative breast cancer 1.0468375402e-05
TCMD10520 Hermaphroditism 1.0654516102e-07
TCMD19525 Progressive cGVHD 1.0817077530e-02
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