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Basic Information
Basic Information
Structure Compound Image
ID TCMI18570
Ingredient name Bursehernin
Formula C21H22O6
PubChem CID 94504
InChIKey IYBDDRJHJMFFBB-JKSUJKDBSA-N
IUPAC name (3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
Canonical SMILES COC1=C(C=C(C=C1)CC2C(COC2=O)CC3=CC4=C(C=C3)OCO4)OC
Isomeric SMILES COC1=C(C=C(C=C1)C[C@@H]2[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4)OC
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 370.14 Volume 371.832 Density 0.995
nHA 6 nHD 0 nRot 6
nRing 4 MaxRing 9 nHet 6
Eye Irritation 0.131 fChar 0 nRig 22
Flexibility 0.273 Stereo Centers 2 TPSA 63.22
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) 370.14 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 6 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 6 Yes
Quantitative estimation of drug-likeness  :  0.729
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.343 H-HT 0.324 DILI 0.888
AMES 0.093 Rat Oral Acute Toxicity 0.012 FDAMDD 0.623
Skin Sensitization 0.842 Carcinogencity 0.634 Eye Corrosion 0.003
Eye Irritation 0.131 Respiratory Toxicity 0.571 Bioconcentration Factors 2.78
IGC50 4.557 LC50FM LC50DM 6.593
NR-AR 0.37 NR-AR-LBD 0.159 NR-AhR 0.865
NR-Aromatase 0.371 NR-ER 0.188 NR-ER-LBD 0.005
NR-PPAR-gamma 0.001 SR-ARE 0.298 SR-ATAD5 0.604
SR-HSE 0.08 SR-MMP 0.194
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD19390 Primary biliary cirrhosis 1.0025336803e-02
TCMD05883 Coronary Arteriosclerosis 1.0881819617e-02
TCMD16436 Neuroblastoma 1.1098092972e-02
TCMD13068 Left Ventricular Hypertrophy 1.1134244946e-03
TCMD21165 Secondary malignant neoplasm of colon and/or rectum 1.1191854585e-03
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