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Basic Information
Basic Information
Structure Compound Image
ID TCMI29761
Ingredient name NCGC00385222-01_C19H26O13_beta-D-Fructofuranosyl 6-O-(4-hydroxybenzoyl)-alpha-D-glucopyranoside
Formula C19H26O13
PubChem CID 10813903
InChIKey CDTIMEVVBBGLIF-OVUASUNJSA-N
IUPAC name [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate
Canonical SMILES C1=CC(=CC=C1C(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O
Isomeric SMILES C1=CC(=CC=C1C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 462.4 Volume 415.238 Density 1.113
nHA 13 nHD 8 nRot 8
nRing 3 MaxRing 6 nHet 13
Eye Irritation 0.052 fChar 0 nRig 18
Flexibility 0.444 Stereo Centers 9 TPSA 215.83
logS -1.0 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) 462.4 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 13 Yes
Number of Hydrogen Bond Donors (NumHDonors) 8 Yes
Wildman-Crippen LogP value (MolLogP) -1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 8 Yes
Quantitative estimation of drug-likeness  :  0.183
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.365 H-HT 0.037 DILI 0.067
AMES 0.116 Rat Oral Acute Toxicity 0.005 FDAMDD 0.0
Skin Sensitization 0.568 Carcinogencity 0.042 Eye Corrosion 0.003
Eye Irritation 0.052 Respiratory Toxicity 0.007 Bioconcentration Factors 0.249
IGC50 2.224 LC50FM LC50DM 3.338
NR-AR 0.168 NR-AR-LBD 0.654 NR-AhR 0.009
NR-Aromatase 0.022 NR-ER 0.19 NR-ER-LBD 0.017
NR-PPAR-gamma 0.006 SR-ARE 0.125 SR-ATAD5 0.155
SR-HSE 0.005 SR-MMP 0.092
Basic Information
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