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Basic Information
Basic Information
Structure Compound Image
ID TCMI02635
Ingredient name (E)-3-[4-[(1R,2R)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enal
Formula C20H22O7
PubChem CID 21582571
InChIKey LWLOALZBDOVWAE-FMEUAVTJSA-N
IUPAC name (E)-3-[4-[(1R,2R)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enal
Canonical SMILES COC1=C(C=CC(=C1)C=CC=O)OC(CO)C(C2=CC(=C(C=C2)O)OC)O,C1=CC(=C(C(=C1)O)O)O
Isomeric SMILES COC1=C(C=CC(=C1)/C=C/C=O)O[C@H](CO)[C@@H](C2=CC(=C(C=C2)O)OC)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 374.14 Volume 377.803 Density 0.99
nHA 7 nHD 3 nRot 9
nRing 2 MaxRing 6 nHet 7
Eye Irritation 0.099 fChar 0 nRig 14
Flexibility 0.643 Stereo Centers 2 TPSA 105.45
logS -3.0 logP logD 1.0
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) 374.14 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 7 Yes
Number of Hydrogen Bond Donors (NumHDonors) 3 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 9 Yes
Quantitative estimation of drug-likeness  :  0.456
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.112 H-HT 0.065 DILI 0.125
AMES 0.433 Rat Oral Acute Toxicity 0.034 FDAMDD 0.059
Skin Sensitization 0.373 Carcinogencity 0.709 Eye Corrosion 0.003
Eye Irritation 0.099 Respiratory Toxicity 0.3 Bioconcentration Factors 1.178
IGC50 4.31 LC50FM LC50DM 6.373
NR-AR 0.246 NR-AR-LBD 0.08 NR-AhR 0.24
NR-Aromatase 0.612 NR-ER 0.254 NR-ER-LBD 0.008
NR-PPAR-gamma 0.014 SR-ARE 0.424 SR-ATAD5 0.306
SR-HSE 0.024 SR-MMP 0.348
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD12782 Kidney Failure, Chronic 1.0248741781e-02
TCMD19451 Primary malignant neoplasm 1.0280556858e-04
TCMD08562 Familial multiple trichoepitheliomata 1.0504239736e-03
TCMD03756 Cardiomyopathy, Familial Idiopathic 1.0519485786e-04
TCMD06762 Diabetic wound 1.0569110191e-03
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