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Basic Information
Basic Information
Structure Compound Image
ID TCMI11767
Ingredient name 4-O-(4-Methoxy-trans-cinnamoyl)-alpha-L-rhamnopyranose
Formula C16H20O7
PubChem CID 10041914
InChIKey OIVQXJWRPCWLAI-SLUYAGALSA-N
IUPAC name [(2S,3R,4S,5R,6R)-4,5,6-trihydroxy-2-methyloxan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
Canonical SMILES CC1C(C(C(C(O1)O)O)O)OC(=O)C=CC2=CC=C(C=C2)OC
Isomeric SMILES C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O)O)OC(=O)/C=C/C2=CC=C(C=C2)OC
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 324.32 Volume 316.529 Density 1.024
nHA 7 nHD 3 nRot 5
nRing 2 MaxRing 6 nHet 7
Eye Irritation 0.458 fChar 0 nRig 14
Flexibility 0.357 Stereo Centers 5 TPSA 105.45
logS -3.0 logP logD 1.0
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) 324.32 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 7 Yes
Number of Hydrogen Bond Donors (NumHDonors) 3 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 5 Yes
Quantitative estimation of drug-likeness  :  0.532
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.077 H-HT 0.195 DILI 0.724
AMES 0.327 Rat Oral Acute Toxicity 0.033 FDAMDD 0.008
Skin Sensitization 0.868 Carcinogencity 0.16 Eye Corrosion 0.011
Eye Irritation 0.458 Respiratory Toxicity 0.263 Bioconcentration Factors 0.999
IGC50 3.868 LC50FM LC50DM 6.333
NR-AR 0.118 NR-AR-LBD 0.422 NR-AhR 0.01
NR-Aromatase 0.066 NR-ER 0.289 NR-ER-LBD 0.02
NR-PPAR-gamma 0.142 SR-ARE 0.232 SR-ATAD5 0.081
SR-HSE 0.04 SR-MMP 0.065
Basic Information
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