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Basic Information
Basic Information
Structure Compound Image
ID TCMI22633
Ingredient name ellagic acid
Formula C14H6O8
PubChem CID 5281855
InChIKey AFSDNFLWKVMVRB-UHFFFAOYSA-N
IUPAC name 6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
Canonical SMILES C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O
Isomeric SMILES C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 526.26 Volume 542.44 Density 0.97
nHA 8 nHD 1 nRot 6
nRing 4 MaxRing 17 nHet 8
Eye Irritation 0.05 fChar 0 nRig 27
Flexibility 0.222 Stereo Centers 7 TPSA 139.72
logS -4.0 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) 526.26 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 8 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 6 Yes
Quantitative estimation of drug-likeness  :  0.517
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.002 H-HT 0.126 DILI 0.518
AMES 0.052 Rat Oral Acute Toxicity 0.336 FDAMDD 0.352
Skin Sensitization 0.305 Carcinogencity 0.107 Eye Corrosion 0.004
Eye Irritation 0.05 Respiratory Toxicity 0.274 Bioconcentration Factors 0.18
IGC50 4.147 LC50FM LC50DM 3.767
NR-AR 0.63 NR-AR-LBD 0.797 NR-AhR 0.195
NR-Aromatase 0.463 NR-ER 0.383 NR-ER-LBD 0.028
NR-PPAR-gamma 0.043 SR-ARE 0.611 SR-ATAD5 0.804
SR-HSE 0.111 SR-MMP 0.844
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD17547 Osteochondrodysplasias 1.0001129871e-05
TCMD12664 Juvenile rheumatoid arthritis 1.0008522122e-08
TCMD03476 Cancer of Urinary Tract 1.0023220320e-02
TCMD05231 Color blindness 1.0023220320e-02
TCMD07740 Epidermodysplasia Verruciformis 1.0023220320e-02
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