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Basic Information
Basic Information
Structure Compound Image
ID TCMI36208
Ingredient name Zosterin
Formula C25H28O12
PubChem CID 42607696
InChIKey HSNHVWVKOWDUAG-CNLCSGRYSA-N
IUPAC name [3-acetyloxy-4-[3-(4-hydroxyphenyl)propanoyl]-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] acetate
Canonical SMILES CC(=O)OC1=CC(=C(C(=C1)OC(=O)C)C(=O)CCC2=CC=C(C=C2)O)OC3C(C(C(C(O3)CO)O)O)O
Isomeric SMILES CC(=O)OC1=CC(=C(C(=C1)OC(=O)C)C(=O)CCC2=CC=C(C=C2)O)O[C@H]3C([C@H]([C@@H](C(O3)CO)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 520.5 Volume 497.041 Density 1.047
nHA 12 nHD 5 nRot 11
nRing 3 MaxRing 6 nHet 12
Eye Irritation 0.016 fChar 0 nRig 21
Flexibility 0.524 Stereo Centers 5 TPSA 189.28
logS -4.0 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) 520.5 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 12 Yes
Number of Hydrogen Bond Donors (NumHDonors) 5 Yes
Wildman-Crippen LogP value (MolLogP) 0.0 No
Number of Rotatable Bonds (NumRotatableBonds) 11 Yes
Quantitative estimation of drug-likeness  :  0.172
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.015 H-HT 0.022 DILI 0.444
AMES 0.236 Rat Oral Acute Toxicity 0.091 FDAMDD 0.059
Skin Sensitization 0.184 Carcinogencity 0.591 Eye Corrosion 0.003
Eye Irritation 0.016 Respiratory Toxicity 0.032 Bioconcentration Factors 0.549
IGC50 4.245 LC50FM LC50DM 5.376
NR-AR 0.037 NR-AR-LBD 0.222 NR-AhR 0.345
NR-Aromatase 0.019 NR-ER 0.304 NR-ER-LBD 0.011
NR-PPAR-gamma 0.122 SR-ARE 0.082 SR-ATAD5 0.024
SR-HSE 0.004 SR-MMP 0.317
Basic Information
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