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Basic Information
Structure
ID
TCMI00918
Ingredient name
(1E,6E)-1-(4-Hydroxy-3-methoxyphenyl)-7-(3,4-dihydroxy phenyl)-1,6-heptadiene-3,5-dione
Formula
C20H18O6
PubChem CID
124629300
InChIKey
FFRFJIZJLZXEJX-PORYWJCVSA-N
IUPAC name
(1Z,6Z)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
Canonical SMILES
COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)O)O
Isomeric SMILES
COC1=C(C=CC(=C1)/C=C\C(=O)CC(=O)/C=C\C2=CC(=C(C=C2)O)O)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
354.4
Volume
363.74
Density
0.974
nHA
6
nHD
3
nRot
7
nRing
2
MaxRing
6
nHet
6
Eye Irritation
0.94
fChar
0
nRig
16
Flexibility
0.438
Stereo Centers
0
TPSA
104.06
logS
-3.0
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)
354.4
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
6
Yes
Number of Hydrogen Bond Donors (NumHDonors)
3
Yes
Wildman-Crippen LogP value (MolLogP)
3.0
No
Number of Rotatable Bonds (NumRotatableBonds)
7
Yes
Quantitative estimation of drug-likeness
:
0.401
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.283
H-HT
0.267
DILI
0.972
AMES
0.696
Rat Oral Acute Toxicity
0.096
FDAMDD
0.13
Skin Sensitization
0.933
Carcinogencity
0.63
Eye Corrosion
0.019
Eye Irritation
0.94
Respiratory Toxicity
0.647
Bioconcentration Factors
0.702
IGC50
5.066
LC50FM
LC50DM
5.203
NR-AR
0.02
NR-AR-LBD
0.015
NR-AhR
0.46
NR-Aromatase
0.011
NR-ER
0.294
NR-ER-LBD
0.008
NR-PPAR-gamma
0.009
SR-ARE
0.842
SR-ATAD5
0.115
SR-HSE
0.115
SR-MMP
0.222
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD02023
Asthma, Aspirin-Induced
1.0001387247e-06
TCMD04919
Chronic ulcerative colitis
1.0032580169e-02
TCMD06857
Diffuse Gastric and Lobular Breast Cancer Syndrome
1.0032580169e-02
TCMD15584
Multiple adenomatous polyps
1.0032580169e-02
TCMD18541
Peroxisomal Disease
1.0032580169e-02
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