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Basic Information
Basic Information
Structure Compound Image
ID TCMI33774
Ingredient name silibinin
Formula C25H22O10
PubChem CID 31553
InChIKey SEBFKMXJBCUCAI-HKTJVKLFSA-N
IUPAC name (2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one
Canonical SMILES COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O
Isomeric SMILES COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C(O2)C=C(C=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 482.4 Volume 459.711 Density 1.049
nHA 10 nHD 5 nRot 4
nRing 5 MaxRing 10 nHet 10
Eye Irritation 0.197 fChar 0 nRig 29
Flexibility 0.138 Stereo Centers 4 TPSA 155.14
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) 482.4 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 10 Yes
Number of Hydrogen Bond Donors (NumHDonors) 5 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 4 Yes
Quantitative estimation of drug-likeness  :  0.374
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.044 H-HT 0.079 DILI 0.921
AMES 0.341 Rat Oral Acute Toxicity 0.277 FDAMDD 0.035
Skin Sensitization 0.183 Carcinogencity 0.334 Eye Corrosion 0.003
Eye Irritation 0.197 Respiratory Toxicity 0.027 Bioconcentration Factors 1.104
IGC50 5.011 LC50FM LC50DM 6.707
NR-AR 0.023 NR-AR-LBD 0.25 NR-AhR 0.809
NR-Aromatase 0.587 NR-ER 0.297 NR-ER-LBD 0.28
NR-PPAR-gamma 0.951 SR-ARE 0.382 SR-ATAD5 0.437
SR-HSE 0.867 SR-MMP 0.9
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD10235 Hemorrhoids 1.0018353179e-10
TCMD01781 Aortic Valve Insufficiency 1.0022875107e-10
TCMD03029 Bone Demineralization, Pathologic 1.0028486543e-06
TCMD02751 Beriberi 1.0069282336e-04
TCMD04925 Chronic venous insufficiency 1.0069282336e-04
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