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Basic Information
Structure
ID
TCMI16588
Ingredient name
alloimperatorin
Formula
C16H14O4
PubChem CID
69502
InChIKey
KDXVVZMYSLWJMA-UHFFFAOYSA-N
IUPAC name
9-hydroxy-4-(3-methylbut-2-enyl)furo[3,2-g]chromen-7-one
Canonical SMILES
CC(=CCC1=C2C=CC(=O)OC2=C(C3=C1C=CO3)O)C
Isomeric SMILES
CC(=CCC1=C2C=CC(=O)OC2=C(C3=C1C=CO3)O)C
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
270.28
Volume
276.329
Density
0.977
nHA
4
nHD
1
nRot
2
nRing
3
MaxRing
13
nHet
4
Eye Irritation
0.108
fChar
0
nRig
17
Flexibility
0.118
Stereo Centers
0
TPSA
63.58
logS
-4.0
logP
logD
3.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
270.28
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
4
Yes
Number of Hydrogen Bond Donors (NumHDonors)
1
Yes
Wildman-Crippen LogP value (MolLogP)
4.0
No
Number of Rotatable Bonds (NumRotatableBonds)
2
Yes
Quantitative estimation of drug-likeness
:
0.569
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.007
H-HT
0.916
DILI
0.972
AMES
0.123
Rat Oral Acute Toxicity
0.755
FDAMDD
0.088
Skin Sensitization
0.384
Carcinogencity
0.851
Eye Corrosion
0.003
Eye Irritation
0.108
Respiratory Toxicity
0.896
Bioconcentration Factors
1.279
IGC50
3.413
LC50FM
LC50DM
5.549
NR-AR
0.018
NR-AR-LBD
0.006
NR-AhR
0.947
NR-Aromatase
0.831
NR-ER
0.355
NR-ER-LBD
0.372
NR-PPAR-gamma
0.917
SR-ARE
0.518
SR-ATAD5
0.03
SR-HSE
0.537
SR-MMP
0.652
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD10013
Head and Neck Neoplasms
1.1381578762e-02
TCMD09537
Glaucoma
1.1641287929e-02
TCMD05871
Corneal Ulcer
1.1881007730e-03
TCMD06992
Disorder of the optic nerve
1.3330847124e-02
TCMD01161
Alexia
1.3729723986e-02
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