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Basic Information
Basic Information
Structure Compound Image
ID TCMI33305
Ingredient name [(2R,3S,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 3,4,5-trihydroxybenzoate
Formula C28H24O15
PubChem CID 5320864
InChIKey KTTNFIOZYNBKEY-VDSUVTDHSA-N
IUPAC name [(2R,3S,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 3,4,5-trihydroxybenzoate
Canonical SMILES CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O
Isomeric SMILES C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 600.5 Volume 550.278 Density 1.091
nHA 15 nHD 9 nRot 6
nRing 5 MaxRing 10 nHet 15
Eye Irritation 0.916 fChar 0 nRig 31
Flexibility 0.194 Stereo Centers 5 TPSA 257.04
logS -5.0 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) 600.5 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 15 Yes
Number of Hydrogen Bond Donors (NumHDonors) 9 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 6 Yes
Quantitative estimation of drug-likeness  :  0.116
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.094 H-HT 0.233 DILI 0.987
AMES 0.572 Rat Oral Acute Toxicity 0.014 FDAMDD 0.033
Skin Sensitization 0.903 Carcinogencity 0.054 Eye Corrosion 0.003
Eye Irritation 0.916 Respiratory Toxicity 0.014 Bioconcentration Factors 1.001
IGC50 4.226 LC50FM LC50DM 5.876
NR-AR 0.013 NR-AR-LBD 0.468 NR-AhR 0.911
NR-Aromatase 0.847 NR-ER 0.893 NR-ER-LBD 0.983
NR-PPAR-gamma 0.877 SR-ARE 0.531 SR-ATAD5 0.199
SR-HSE 0.162 SR-MMP 0.964
Basic Information
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