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Basic Information
Basic Information
Structure Compound Image
ID TCMI00596
Ingredient name Dihydrodehydrodiconiferyl alcohol
Formula C20H24O6
PubChem CID 384679
InChIKey SBLZVJIHPWRSQQ-HNAYVOBHSA-N
IUPAC name 4-[(2S,3R)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
Canonical SMILES COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)CCCO
Isomeric SMILES COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)CCCO
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 360.406 Volume 365.729 Density 0.985
nHA 6 nHD 3 nRot 7
nRing 3 MaxRing 9 nHet 6
Eye Irritation 0.031 fChar 0 nRig 16
Flexibility 0.438 Stereo Centers 2 TPSA 88.38
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) 360.406 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 6 Yes
Number of Hydrogen Bond Donors (NumHDonors) 3 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 7 Yes
Quantitative estimation of drug-likeness  :  0.703
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.156 H-HT 0.224 DILI 0.207
AMES 0.136 Rat Oral Acute Toxicity 0.093 FDAMDD 0.246
Skin Sensitization 0.882 Carcinogencity 0.048 Eye Corrosion 0.003
Eye Irritation 0.031 Respiratory Toxicity 0.087 Bioconcentration Factors 1.238
IGC50 4.04 LC50FM LC50DM 6.186
NR-AR 0.216 NR-AR-LBD 0.073 NR-AhR 0.756
NR-Aromatase 0.703 NR-ER 0.308 NR-ER-LBD 0.01
NR-PPAR-gamma 0.714 SR-ARE 0.398 SR-ATAD5 0.344
SR-HSE 0.432 SR-MMP 0.672
Basic Information
Related Targets
Basic Information
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Basic Information
Related Diseases
Info
ID Disease P_value
TCMD03196 Breast adenocarcinoma 1.1181128597e-02
TCMD02639 Becker Muscular Dystrophy 1.2791519946e-03
TCMD08928 Focal glomerulosclerosis 1.2865768981e-02
TCMD08485 Familial dilated cardiomyopathy 1.3102515626e-03
TCMD05021 Classical Hodgkin's Lymphoma 1.3700500466e-02
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