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Basic Information
Structure
ID
TCMI04099
Ingredient name
Tetrahydrodemethoxydiferuloylmethane
Formula
C20H22O5
PubChem CID
9906039
InChIKey
HJFYFYWETUVIHT-UHFFFAOYSA-N
IUPAC name
1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)heptane-3,5-dione
Canonical SMILES
COC1=C(C=CC(=C1)CCC(=O)CC(=O)CCC2=CC=C(C=C2)O)O
Isomeric SMILES
COC1=C(C=CC(=C1)CCC(=O)CC(=O)CCC2=CC=C(C=C2)O)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
342.4
Volume
360.223
Density
0.95
nHA
5
nHD
2
nRot
9
nRing
2
MaxRing
6
nHet
5
Eye Irritation
0.948
fChar
0
nRig
14
Flexibility
0.643
Stereo Centers
0
TPSA
83.83
logS
-2.0
logP
logD
2.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
342.4
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
5
Yes
Number of Hydrogen Bond Donors (NumHDonors)
2
Yes
Wildman-Crippen LogP value (MolLogP)
2.0
No
Number of Rotatable Bonds (NumRotatableBonds)
9
Yes
Quantitative estimation of drug-likeness
:
0.684
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.12
H-HT
0.173
DILI
0.487
AMES
0.524
Rat Oral Acute Toxicity
0.139
FDAMDD
0.58
Skin Sensitization
0.873
Carcinogencity
0.097
Eye Corrosion
0.135
Eye Irritation
0.948
Respiratory Toxicity
0.676
Bioconcentration Factors
0.568
IGC50
4.501
LC50FM
LC50DM
5.04
NR-AR
0.014
NR-AR-LBD
0.263
NR-AhR
0.449
NR-Aromatase
0.024
NR-ER
0.921
NR-ER-LBD
0.842
NR-PPAR-gamma
0.945
SR-ARE
0.764
SR-ATAD5
0.107
SR-HSE
0.028
SR-MMP
0.907
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD20119
Rectal Neoplasms
1.0600025180e-03
TCMD19316
Pregnancy Complications, Cardiovascular
1.0665408344e-02
TCMD17537
Osteoarthropathy, Secondary Hypertrophic
1.0668913635e-03
TCMD17645
Other cataract
1.0668913635e-03
TCMD19854
Pulmonary Atresia
1.0668913635e-03
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