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Basic Information
Basic Information
Structure Compound Image
ID TCMI11387
Ingredient name Americanol A
Formula C18H18O6
PubChem CID 637304
InChIKey NKYXNCKZTCGVJJ-ZHEVZCJESA-N
IUPAC name 4-[(2R,3R)-3-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol
Canonical SMILES C1=CC2=C(C=C1C=CCO)OC(C(O2)C3=CC(=C(C=C3)O)O)CO
Isomeric SMILES C1=CC2=C(C=C1/C=C/CO)O[C@@H]([C@H](O2)C3=CC(=C(C=C3)O)O)CO
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 330.11 Volume 328.501 Density 1.005
nHA 6 nHD 4 nRot 4
nRing 3 MaxRing 10 nHet 6
Eye Irritation 0.706 fChar 0 nRig 18
Flexibility 0.222 Stereo Centers 2 TPSA 99.38
logS -3.0 logP logD 2.0
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) 330.11 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 6 Yes
Number of Hydrogen Bond Donors (NumHDonors) 4 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 4 Yes
Quantitative estimation of drug-likeness  :  0.64
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.028 H-HT 0.107 DILI 0.697
AMES 0.563 Rat Oral Acute Toxicity 0.093 FDAMDD 0.018
Skin Sensitization 0.83 Carcinogencity 0.93 Eye Corrosion 0.003
Eye Irritation 0.706 Respiratory Toxicity 0.031 Bioconcentration Factors 1.037
IGC50 4.44 LC50FM LC50DM 5.65
NR-AR 0.072 NR-AR-LBD 0.027 NR-AhR 0.793
NR-Aromatase 0.712 NR-ER 0.342 NR-ER-LBD 0.006
NR-PPAR-gamma 0.026 SR-ARE 0.498 SR-ATAD5 0.337
SR-HSE 0.765 SR-MMP 0.519
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD16769 Neutrophil extracellular trap formation 1.0001565123e-03
TCMD16919 Non-Functioning Pituitary Gland Neoplasm 1.0001565123e-03
TCMD22416 Stevens-Johnson Syndrome Toxic Epidermal Necrolysis Spectrum 1.0004606100e-05
TCMD22876 Teeth Hard Tissue Disease 1.0004606100e-05
TCMD07680 Enterovirus Infections 1.0037772109e-02
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