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Basic Information
Structure
ID
TCMI02013
Ingredient name
(3S,5R,6S,9R)-Megastigmane-3,9-diol
Formula
C13H26O2
PubChem CID
10330876
InChIKey
YLDOBTZIBQRAPU-WYUUTHIRSA-N
IUPAC name
(1S,4S,5R)-4-[(3R)-3-hydroxybutyl]-3,3,5-trimethylcyclohexan-1-ol
Canonical SMILES
CC1CC(CC(C1CCC(C)O)(C)C)O
Isomeric SMILES
C[C@@H]1C[C@@H](CC([C@H]1CC[C@@H](C)O)(C)C)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
214.19
Volume
242.428
Density
0.884
nHA
2
nHD
2
nRot
3
nRing
1
MaxRing
6
nHet
2
Eye Irritation
0.972
fChar
0
nRig
6
Flexibility
0.5
Stereo Centers
4
TPSA
40.46
logS
-3.0
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)
214.19
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
2
Yes
Number of Hydrogen Bond Donors (NumHDonors)
2
Yes
Wildman-Crippen LogP value (MolLogP)
3.0
No
Number of Rotatable Bonds (NumRotatableBonds)
3
Yes
Quantitative estimation of drug-likeness
:
0.758
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.045
H-HT
0.145
DILI
0.041
AMES
0.008
Rat Oral Acute Toxicity
0.011
FDAMDD
0.324
Skin Sensitization
0.541
Carcinogencity
0.067
Eye Corrosion
0.943
Eye Irritation
0.972
Respiratory Toxicity
0.453
Bioconcentration Factors
0.597
IGC50
2.83
LC50FM
LC50DM
3.48
NR-AR
0.08
NR-AR-LBD
0.003
NR-AhR
0.002
NR-Aromatase
0.008
NR-ER
0.402
NR-ER-LBD
0.03
NR-PPAR-gamma
0.066
SR-ARE
0.034
SR-ATAD5
0.004
SR-HSE
0.015
SR-MMP
0.604
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD07672
Enteropathy-Associated T-Cell Lymphoma
1.0032580169e-02
TCMD03803
Carotid Artery Plaque
1.0521453360e-02
TCMD02855
Biliary Cirrhosis, Primary, 1
1.1020699883e-02
TCMD08513
Familial hypercholesterolemia - heterozygous
1.1020699883e-02
TCMD21138
Secondary Biliary Cholangitis
1.1020699883e-02
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