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Basic Information
Structure
ID
TCMI02101
Ingredient name
1,2-Dehydro-alpha-cyperone
Formula
C15H20O
PubChem CID
10976879
InChIKey
YFZICPBAKZACEG-DOMZBBRYSA-N
IUPAC name
(4aS,7R)-1,4a-dimethyl-7-prop-1-en-2-yl-5,6,7,8-tetrahydronaphthalen-2-one
Canonical SMILES
CC1=C2CC(CCC2(C=CC1=O)C)C(=C)C
Isomeric SMILES
CC1=C2C[C@@H](CC[C@]2(C=CC1=O)C)C(=C)C
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
216.32
Volume
249.128
Density
0.868
nHA
1
nHD
0
nRot
1
nRing
2
MaxRing
10
nHet
1
Eye Irritation
0.292
fChar
0
nRig
13
Flexibility
0.077
Stereo Centers
2
TPSA
17.07
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)
216.32
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
1
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
4.0
No
Number of Rotatable Bonds (NumRotatableBonds)
1
Yes
Quantitative estimation of drug-likeness
:
0.609
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.032
H-HT
0.727
DILI
0.073
AMES
0.036
Rat Oral Acute Toxicity
0.8
FDAMDD
0.929
Skin Sensitization
0.773
Carcinogencity
0.913
Eye Corrosion
0.41
Eye Irritation
0.292
Respiratory Toxicity
0.979
Bioconcentration Factors
1.151
IGC50
4.07
LC50FM
LC50DM
5.083
NR-AR
0.159
NR-AR-LBD
0.462
NR-AhR
0.122
NR-Aromatase
0.855
NR-ER
0.105
NR-ER-LBD
0.266
NR-PPAR-gamma
0.028
SR-ARE
0.791
SR-ATAD5
0.119
SR-HSE
0.377
SR-MMP
0.223
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD00666
Adenocarcinoma, Basal Cell
1.0427719225e-03
TCMD07229
Dyslexia
1.0427719225e-03
TCMD20384
Renal fibrosis
1.0428494948e-03
TCMD14149
Malignant neoplasm of gastrointestinal tract
1.0586947360e-02
TCMD06024
cribriform carcinoma
1.0596524101e-03
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