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Basic Information
Basic Information
Structure Compound Image
ID TCMI25768
Ingredient name Iriflogenin
Formula C17H12O7
PubChem CID 11723995
InChIKey XSPWJJMLMZGHNF-UHFFFAOYSA-N
IUPAC name 9-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one
Canonical SMILES COC1=C(C=CC(=C1)C2=COC3=CC4=C(C(=C3C2=O)O)OCO4)O
Isomeric SMILES COC1=C(C=CC(=C1)C2=COC3=CC4=C(C(=C3C2=O)O)OCO4)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 328.276 Volume 308.802 Density 1.062
nHA 7 nHD 2 nRot 2
nRing 4 MaxRing 13 nHet 7
Eye Irritation 0.882 fChar 0 nRig 22
Flexibility 0.091 Stereo Centers 0 TPSA 98.36
logS -4.0 logP logD 3.0
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) 328.276 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 7 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 2 Yes
Quantitative estimation of drug-likeness  :  0.746
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.045 H-HT 0.105 DILI 0.551
AMES 0.132 Rat Oral Acute Toxicity 0.404 FDAMDD 0.095
Skin Sensitization 0.765 Carcinogencity 0.701 Eye Corrosion 0.006
Eye Irritation 0.882 Respiratory Toxicity 0.197 Bioconcentration Factors 1.544
IGC50 4.15 LC50FM LC50DM 6.578
NR-AR 0.086 NR-AR-LBD 0.207 NR-AhR 0.979
NR-Aromatase 0.435 NR-ER 0.817 NR-ER-LBD 0.859
NR-PPAR-gamma 0.941 SR-ARE 0.89 SR-ATAD5 0.9
SR-HSE 0.713 SR-MMP 0.923
Basic Information
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