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Basic Information
Basic Information
Structure Compound Image
ID TCMI25783
Ingredient name Iriskashmirianin
Formula C18H14O7
PubChem CID 11724915
InChIKey NENMWHDSDRXUKW-UHFFFAOYSA-N
IUPAC name 7-(4-hydroxy-3-methoxyphenyl)-9-methoxy-[1,3]dioxolo[4,5-g]chromen-8-one
Canonical SMILES COC1=C(C=CC(=C1)C2=COC3=CC4=C(C(=C3C2=O)OC)OCO4)O
Isomeric SMILES COC1=C(C=CC(=C1)C2=COC3=CC4=C(C(=C3C2=O)OC)OCO4)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 342.3 Volume 326.098 Density 1.049
nHA 7 nHD 1 nRot 3
nRing 4 MaxRing 13 nHet 7
Eye Irritation 0.805 fChar 0 nRig 22
Flexibility 0.136 Stereo Centers 0 TPSA 87.36
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) 342.3 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 7 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 3 Yes
Quantitative estimation of drug-likeness  :  0.783
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.064 H-HT 0.127 DILI 0.308
AMES 0.091 Rat Oral Acute Toxicity 0.196 FDAMDD 0.184
Skin Sensitization 0.555 Carcinogencity 0.653 Eye Corrosion 0.007
Eye Irritation 0.805 Respiratory Toxicity 0.262 Bioconcentration Factors 2.525
IGC50 4.199 LC50FM LC50DM 6.703
NR-AR 0.027 NR-AR-LBD 0.147 NR-AhR 0.975
NR-Aromatase 0.567 NR-ER 0.677 NR-ER-LBD 0.825
NR-PPAR-gamma 0.741 SR-ARE 0.889 SR-ATAD5 0.899
SR-HSE 0.387 SR-MMP 0.902
Basic Information
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