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Basic Information
Structure
ID
TCMI02971
Ingredient name
(S)-Curzeone
Formula
C15H16O2
PubChem CID
131751498
InChIKey
YBJIFGYQRRWWFW-UHFFFAOYSA-N
IUPAC name
1,5,8-trimethyl-7,8-dihydro-6H-benzo[e][1]benzofuran-9-one
Canonical SMILES
CC1CCC2=C(C1=O)C3=C(C=C2C)OC=C3C
Isomeric SMILES
CC1CCC2=C(C1=O)C3=C(C=C2C)OC=C3C
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
228.29
Volume
246.725
Density
0.925
nHA
2
nHD
0
nRot
0
nRing
3
MaxRing
13
nHet
2
Eye Irritation
0.169
fChar
0
nRig
16
Flexibility
0
Stereo Centers
1
TPSA
30.21
logS
-6.0
logP
logD
4.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
228.29
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
2
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
4.0
No
Number of Rotatable Bonds (NumRotatableBonds)
0
Yes
Quantitative estimation of drug-likeness
:
0.686
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.044
H-HT
0.394
DILI
0.473
AMES
0.096
Rat Oral Acute Toxicity
0.595
FDAMDD
0.581
Skin Sensitization
0.203
Carcinogencity
0.741
Eye Corrosion
0.005
Eye Irritation
0.169
Respiratory Toxicity
0.849
Bioconcentration Factors
2.207
IGC50
4.604
LC50FM
LC50DM
6.007
NR-AR
0.063
NR-AR-LBD
0.086
NR-AhR
0.895
NR-Aromatase
0.403
NR-ER
0.313
NR-ER-LBD
0.454
NR-PPAR-gamma
0.726
SR-ARE
0.157
SR-ATAD5
0.014
SR-HSE
0.082
SR-MMP
0.39
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD08087
Erythroblastosis
1.0035421070e-02
TCMD23338
Traditional Serrated Adenoma
1.0035421070e-02
TCMD00895
Adult Meningioma
1.0052651520e-04
TCMD08847
Fibrosis, Liver
1.0078866771e-09
TCMD20940
Sarcoma of soft tissue
1.0122128147e-02
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