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Basic Information
Basic Information
Structure Compound Image
ID TCMI01918
Ingredient name (3R,5R)-1,7-bis(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol
Formula C21H28O6
PubChem CID 10883331
InChIKey OELMAFBLFOKZJD-IAGOWNOFSA-N
IUPAC name (3R,5R)-1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol
Canonical SMILES COC1=C(C=CC(=C1)CCC(CC(CCC2=CC(=C(C=C2)O)OC)O)O)O
Isomeric SMILES COC1=C(C=CC(=C1)CC[C@H](C[C@@H](CCC2=CC(=C(C=C2)O)OC)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 376.19 Volume 391.582 Density 0.961
nHA 6 nHD 4 nRot 10
nRing 2 MaxRing 6 nHet 6
Eye Irritation 0.869 fChar 0 nRig 12
Flexibility 0.833 Stereo Centers 2 TPSA 99.38
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) 376.19 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 6 Yes
Number of Hydrogen Bond Donors (NumHDonors) 4 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 10 Yes
Quantitative estimation of drug-likeness  :  0.509
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.264 H-HT 0.27 DILI 0.024
AMES 0.095 Rat Oral Acute Toxicity 0.021 FDAMDD 0.977
Skin Sensitization 0.951 Carcinogencity 0.093 Eye Corrosion 0.034
Eye Irritation 0.869 Respiratory Toxicity 0.594 Bioconcentration Factors 1.287
IGC50 4.723 LC50FM LC50DM 6.057
NR-AR 0.781 NR-AR-LBD 0.464 NR-AhR 0.481
NR-Aromatase 0.773 NR-ER 0.437 NR-ER-LBD 0.035
NR-PPAR-gamma 0.712 SR-ARE 0.365 SR-ATAD5 0.084
SR-HSE 0.85 SR-MMP 0.837
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD10314 Hepatitis, Autoimmune 1.0015704445e-03
TCMD12274 Intestinal Neoplasms 1.0051810479e-04
TCMD06067 cryptogenic cirrhosis 1.0052171310e-03
TCMD21305 Septicemia 1.0057519112e-05
TCMD12870 Labyrinth Diseases 1.0096781642e-02
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