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Basic Information
Basic Information
Structure Compound Image
ID TCMI20537
Ingredient name corilagin
Formula C27H22O18
PubChem CID 73568
InChIKey TUSDEZXZIZRFGC-XIGLUPEJSA-N
IUPAC name [(1S,19R,21S,22R,23R)-6,7,8,11,12,13,22,23-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl] 3,4,5-trihydroxybenzoate
Canonical SMILES C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)O
Isomeric SMILES C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 362.17 Volume 374.286 Density 0.968
nHA 6 nHD 2 nRot 4
nRing 2 MaxRing 13 nHet 6
Eye Irritation 0.059 fChar 0 nRig 18
Flexibility 0.222 Stereo Centers 4 TPSA 93.06
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) 362.17 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 6 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 4 Yes
Quantitative estimation of drug-likeness  :  0.453
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.005 H-HT 0.896 DILI 0.917
AMES 0.572 Rat Oral Acute Toxicity 0.713 FDAMDD 0.905
Skin Sensitization 0.507 Carcinogencity 0.29 Eye Corrosion 0.032
Eye Irritation 0.059 Respiratory Toxicity 0.76 Bioconcentration Factors 0.639
IGC50 3.748 LC50FM LC50DM 4.272
NR-AR 0.027 NR-AR-LBD 0.112 NR-AhR 0.093
NR-Aromatase 0.878 NR-ER 0.199 NR-ER-LBD 0.005
NR-PPAR-gamma 0.133 SR-ARE 0.877 SR-ATAD5 0.01
SR-HSE 0.091 SR-MMP 0.375
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD10013 Head and Neck Neoplasms 1.0017295095e-03
TCMD10545 Herpetic Acute Necrotizing Encephalitis 1.0040350785e-03
TCMD15260 Mitochondrial Myopathies 1.0051047021e-02
TCMD03943 Celiac Disease 1.0066259715e-03
TCMD20281 Refractory anemias 1.0066961597e-03
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