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Basic Information
Structure
ID
TCMI00639
Ingredient name
Germacrene B
Formula
C15H24
PubChem CID
5281519
InChIKey
GXEGJTGWYVZSNR-SJRHNVSNSA-N
IUPAC name
(1E,5E)-1,5-dimethyl-8-propan-2-ylidenecyclodeca-1,5-diene
Canonical SMILES
CC1=CCCC(=CCC(=C(C)C)CC1)C
Isomeric SMILES
C/C/1=C\CC/C(=C/CC(=C(C)C)CC1)/C
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
204.357
Volume
251.53
Density
0.812
nHA
0
nHD
0
nRot
0
nRing
1
MaxRing
10
nHet
0
Eye Irritation
0.959
fChar
0
nRig
11
Flexibility
0
Stereo Centers
0
TPSA
0
logS
-5.0
logP
logD
5.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
204.357
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
0
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
5.0
No
Number of Rotatable Bonds (NumRotatableBonds)
0
Yes
Quantitative estimation of drug-likeness
:
0.477
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.007
H-HT
0.07
DILI
0.035
AMES
0.001
Rat Oral Acute Toxicity
0.001
FDAMDD
0.422
Skin Sensitization
0.94
Carcinogencity
0.038
Eye Corrosion
0.574
Eye Irritation
0.959
Respiratory Toxicity
0.009
Bioconcentration Factors
3.554
IGC50
4.512
LC50FM
LC50DM
6.014
NR-AR
0.004
NR-AR-LBD
0.004
NR-AhR
0.023
NR-Aromatase
0.006
NR-ER
0.301
NR-ER-LBD
0.028
NR-PPAR-gamma
0.006
SR-ARE
0.583
SR-ATAD5
0.004
SR-HSE
0.134
SR-MMP
0.031
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD06742
Diabetic encephalopathy
1.0601148553e-03
TCMD14130
Malignant neoplasm of breast
1.2228180925e-02
TCMD11115
Hypertensive disease
1.2565765516e-02
TCMD21850
Spastic Paraplegia, Hereditary
1.3252500887e-02
TCMD17427
Oral Submucous Fibrosis
1.3463111682e-02
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