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Basic Information
Structure
ID
TCMI00701
Ingredient name
(-)-Myrtenal
Formula
C10H14O
PubChem CID
1201529
InChIKey
KMRMUZKLFIEVAO-IUCAKERBSA-N
IUPAC name
(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde
Canonical SMILES
CC1(C2CC=C(C1C2)C=O)C
Isomeric SMILES
CC1([C@H]2CC=C([C@@H]1C2)C=O)C
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
150.221
Volume
167.921
Density
0.894
nHA
1
nHD
0
nRot
1
nRing
3
MaxRing
0
nHet
1
Eye Irritation
0.994
fChar
0
nRig
9
Flexibility
0.111
Stereo Centers
2
TPSA
17.07
logS
-2.0
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)
150.221
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
1
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
3.0
No
Number of Rotatable Bonds (NumRotatableBonds)
1
Yes
Quantitative estimation of drug-likeness
:
0.523
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.008
H-HT
0.737
DILI
0.034
AMES
0.016
Rat Oral Acute Toxicity
0.034
FDAMDD
0.967
Skin Sensitization
0.93
Carcinogencity
0.206
Eye Corrosion
0.985
Eye Irritation
0.994
Respiratory Toxicity
0.979
Bioconcentration Factors
1.349
IGC50
4.147
LC50FM
LC50DM
5.773
NR-AR
0.009
NR-AR-LBD
0.003
NR-AhR
0.015
NR-Aromatase
0.568
NR-ER
0.069
NR-ER-LBD
0.01
NR-PPAR-gamma
0.006
SR-ARE
0.076
SR-ATAD5
0.009
SR-HSE
0.063
SR-MMP
0.261
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD20008
Q Fever
1.0006250805e-02
TCMD16120
Nasal Polyps
1.0025628363e-07
TCMD00924
Adult Rhabdomyosarcoma
1.0032698709e-06
TCMD14058
Malignant Glioma
1.0040652276e-03
TCMD20483
Respiratory Tract Diseases
1.0048831549e-03
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