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Basic Information
Structure
ID
TCMI00557
Ingredient name
Caryophyllene oxide
Formula
C15H24O
PubChem CID
1742210
InChIKey
NVEQFIOZRFFVFW-RGCMKSIDSA-N
IUPAC name
(1R,4R,6R,10S)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecane
Canonical SMILES
CC1(CC2C1CCC3(C(O3)CCC2=C)C)C
Isomeric SMILES
C[C@@]12CC[C@@H]3[C@H](CC3(C)C)C(=C)CC[C@H]1O2
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
220.35
Volume
248.481
Density
0.886
nHA
1
nHD
0
nRot
0
nRing
3
MaxRing
12
nHet
1
Eye Irritation
0.774
fChar
0
nRig
15
Flexibility
0
Stereo Centers
4
TPSA
12.53
logS
-5.0
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)
220.35
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
1
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
:
0.445
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.046
H-HT
0.281
DILI
0.397
AMES
0.014
Rat Oral Acute Toxicity
0.071
FDAMDD
0.816
Skin Sensitization
0.413
Carcinogencity
0.149
Eye Corrosion
0.597
Eye Irritation
0.774
Respiratory Toxicity
0.873
Bioconcentration Factors
3.112
IGC50
4.416
LC50FM
LC50DM
5.487
NR-AR
0.068
NR-AR-LBD
0.01
NR-AhR
0.003
NR-Aromatase
0.033
NR-ER
0.047
NR-ER-LBD
0.012
NR-PPAR-gamma
0.235
SR-ARE
0.053
SR-ATAD5
0.007
SR-HSE
0.12
SR-MMP
0.216
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD17923
Pancreatic Ductal Adenocarcinoma
1.0032968480e-04
TCMD19593
Prostate cancer recurrent
1.0045351651e-03
TCMD21752
Smooth Muscle Tumor
1.0045351651e-03
TCMD04529
Cholecystitis
1.0083248147e-02
TCMD04844
Chronic Obstructive Airway Disease
1.0147407887e-04
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