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Basic Information
Basic Information
Structure Compound Image
ID TCMI31925
Ingredient name [2-(3,4-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
Formula C37H30O16
PubChem CID 5320714
InChIKey DWTOBCBYINHWCP-UHFFFAOYSA-N
IUPAC name [2-(3,4-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
Canonical SMILES C1C(C(OC2=C1C(=C(C(=C2)O)C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)C6=CC(=C(C=C6)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O
Isomeric SMILES C1C(C(OC2=C1C(=C(C(=C2)O)C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)C6=CC(=C(C=C6)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 730.6 Volume 687.073 Density 1.063
nHA 16 nHD 12 nRot 6
nRing 7 MaxRing 10 nHet 16
Eye Irritation 0.935 fChar 0 nRig 41
Flexibility 0.146 Stereo Centers 5 TPSA 287.52
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) 730.6 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 16 Yes
Number of Hydrogen Bond Donors (NumHDonors) 12 Yes
Wildman-Crippen LogP value (MolLogP) 4.0 No
Number of Rotatable Bonds (NumRotatableBonds) 6 Yes
Quantitative estimation of drug-likeness  :  0.09
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.027 H-HT 0.294 DILI 0.97
AMES 0.229 Rat Oral Acute Toxicity 0.272 FDAMDD 0.683
Skin Sensitization 0.978 Carcinogencity 0.036 Eye Corrosion 0.003
Eye Irritation 0.935 Respiratory Toxicity 0.01 Bioconcentration Factors 0.816
IGC50 4.997 LC50FM LC50DM 6.444
NR-AR 0.005 NR-AR-LBD 0.041 NR-AhR 0.473
NR-Aromatase 0.441 NR-ER 0.817 NR-ER-LBD 0.983
NR-PPAR-gamma 0.256 SR-ARE 0.148 SR-ATAD5 0.022
SR-HSE 0.935 SR-MMP 0.924
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD09895 Group B Streptococcal Infection 1.0001565123e-03
TCMD06164 Cystic Fibrosis 1.0006185003e-09
TCMD19606 Prostate carcinoma 1.0030757586e-05
TCMD07680 Enterovirus Infections 1.0037772109e-02
TCMD10450 Hereditary Nonpolyposis Colorectal Neoplasms 1.0080900566e-02
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