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Basic Information
Basic Information
Structure Compound Image
ID TCMI16829
Ingredient name (-)-Amurensisin
Formula C22H16O10
PubChem CID 44257099
InChIKey MLLKYCCCVKMSMP-FOIQADDNSA-N
IUPAC name 4,8,9,10-tetrahydroxy-2-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[c]chromen-6-one
Canonical SMILES C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC4=C(C(=C3)O)OC(=O)C5=CC(=C(C(=C54)O)O)O)O
Isomeric SMILES C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC4=C(C(=C3)O)OC(=O)C5=CC(=C(C(=C54)O)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 440.4 Volume 407.824 Density 1.079
nHA 10 nHD 7 nRot 1
nRing 5 MaxRing 14 nHet 10
Eye Irritation 0.901 fChar 0 nRig 28
Flexibility 0.036 Stereo Centers 2 TPSA 181.05
logS -4.0 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) 440.4 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 10 Yes
Number of Hydrogen Bond Donors (NumHDonors) 7 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 1 Yes
Quantitative estimation of drug-likeness  :  0.132
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.034 H-HT 0.533 DILI 0.983
AMES 0.542 Rat Oral Acute Toxicity 0.138 FDAMDD 0.84
Skin Sensitization 0.948 Carcinogencity 0.032 Eye Corrosion 0.003
Eye Irritation 0.901 Respiratory Toxicity 0.035 Bioconcentration Factors 1.033
IGC50 4.178 LC50FM LC50DM 5.858
NR-AR 0.008 NR-AR-LBD 0.041 NR-AhR 0.894
NR-Aromatase 0.577 NR-ER 0.757 NR-ER-LBD 0.811
NR-PPAR-gamma 0.706 SR-ARE 0.561 SR-ATAD5 0.02
SR-HSE 0.432 SR-MMP 0.923
Basic Information
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