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Basic Information
Basic Information
Structure Compound Image
ID TCMI36194
Ingredient name 6-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
Formula C28H32O15
PubChem CID 44258330
InChIKey LTSHFAAMUZRJGB-HMESKBGBSA-N
IUPAC name 6-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
Canonical SMILES C1=CC(=C(C(=C1)O)O)O
Isomeric SMILES COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)[C@H]4C([C@H]([C@@H](C(O4)CO)O[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 608.17 Volume 560.823 Density 1.084
nHA 15 nHD 9 nRot 7
nRing 5 MaxRing 10 nHet 15
Eye Irritation 0.033 fChar 0 nRig 30
Flexibility 0.233 Stereo Centers 10 TPSA 249.2
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) 608.17 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 15 Yes
Number of Hydrogen Bond Donors (NumHDonors) 9 Yes
Wildman-Crippen LogP value (MolLogP) 0.0 No
Number of Rotatable Bonds (NumRotatableBonds) 7 Yes
Quantitative estimation of drug-likeness  :  0.144
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.435 H-HT 0.137 DILI 0.956
AMES 0.455 Rat Oral Acute Toxicity 0.018 FDAMDD 0.001
Skin Sensitization 0.672 Carcinogencity 0.084 Eye Corrosion 0.003
Eye Irritation 0.033 Respiratory Toxicity 0.019 Bioconcentration Factors 0.685
IGC50 3.624 LC50FM LC50DM 5.17
NR-AR 0.213 NR-AR-LBD 0.804 NR-AhR 0.849
NR-Aromatase 0.845 NR-ER 0.672 NR-ER-LBD 0.141
NR-PPAR-gamma 0.476 SR-ARE 0.304 SR-ATAD5 0.142
SR-HSE 0.005 SR-MMP 0.588
Basic Information
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