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Basic Information
Basic Information
Structure Compound Image
ID TCMI00389
Ingredient name (E)-1-[(1R,3aS,8bR)-1,8-dihydroxy-2,2-dimethyl-3a,8b-dihydro-1H-furo[2,3-b][1]benzofuran-7-yl]-3-phenylprop-2-en-1-one
Formula C21H20O5
PubChem CID 73352153
InChIKey BIKNREOOENVYGF-DJEMMMCISA-N
IUPAC name (E)-1-[(1R,3aS,8bR)-1,8-dihydroxy-2,2-dimethyl-3a,8b-dihydro-1H-furo[2,3-b][1]benzofuran-7-yl]-3-phenylprop-2-en-1-one
Canonical SMILES CC1(C(C2C(O1)OC3=C2C(=C(C=C3)C(=O)C=CC4=CC=CC=C4)O)O)C
Isomeric SMILES CC1([C@@H]([C@@H]2[C@H](O1)OC3=C2C(=C(C=C3)C(=O)/C=C/C4=CC=CC=C4)O)O)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 352.4 Volume 360.406 Density 0.977
nHA 5 nHD 2 nRot 3
nRing 4 MaxRing 12 nHet 5
Eye Irritation 0.493 fChar 0 nRig 22
Flexibility 0.136 Stereo Centers 3 TPSA 75.99
logS -5.0 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) 352.4 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 5 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 3 Yes
Quantitative estimation of drug-likeness  :  0.655
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.083 H-HT 0.08 DILI 0.426
AMES 0.479 Rat Oral Acute Toxicity 0.329 FDAMDD 0.178
Skin Sensitization 0.562 Carcinogencity 0.598 Eye Corrosion 0.004
Eye Irritation 0.493 Respiratory Toxicity 0.879 Bioconcentration Factors 1.549
IGC50 5.045 LC50FM LC50DM 7.27
NR-AR 0.006 NR-AR-LBD 0.838 NR-AhR 0.958
NR-Aromatase 0.879 NR-ER 0.733 NR-ER-LBD 0.587
NR-PPAR-gamma 0.974 SR-ARE 0.912 SR-ATAD5 0.916
SR-HSE 0.92 SR-MMP 0.951
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD09783 Gonorrhea 1.0010956347e-03
TCMD16998 Noninfiltrating Intraductal Carcinoma 1.0019232354e-04
TCMD18645 Pharyngeal Diseases 1.0035250448e-03
TCMD15905 Myocardial Stunning 1.0037445424e-03
TCMD00414 Acute Erythroid Leukemia 1.0039902145e-02
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