Home
Syndromes
Formulas
Chinese patent drugs
Chinese Medicinal Materials
Ingredients
Targets
Diseases
Q&A
Tools
Data annotation
Data Mining
Enrichment analysis
Network localization and separation
Knowledge graph
Help
Basic Information
Structure
ID
TCMI12388
Ingredient name
Epoxycholesterol
Formula
C27H46O2
PubChem CID
227037
InChIKey
PRYIJAGAEJZDBO-ZEQHCUNVSA-N
IUPAC name
(1S,2R,5S,7R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
Canonical SMILES
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC4C5(C3(CCC(C5)O)C)O4)C
Isomeric SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]4[C@@]5([C@@]3(CC[C@@H](C5)O)C)O4)C
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
402.663
Volume
450.346
Density
0.893
nHA
2
nHD
1
nRot
5
nRing
5
MaxRing
18
nHet
2
Eye Irritation
0.911
fChar
0
nRig
22
Flexibility
0.227
Stereo Centers
10
TPSA
32.76
logS
-7.0
logP
logD
6.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
402.663
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
2
Yes
Number of Hydrogen Bond Donors (NumHDonors)
1
Yes
Wildman-Crippen LogP value (MolLogP)
7.0
No
Number of Rotatable Bonds (NumRotatableBonds)
5
Yes
Quantitative estimation of drug-likeness
:
0.525
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.992
H-HT
0.212
DILI
0.652
AMES
0.007
Rat Oral Acute Toxicity
0.016
FDAMDD
0.125
Skin Sensitization
0.974
Carcinogencity
0.145
Eye Corrosion
0.995
Eye Irritation
0.911
Respiratory Toxicity
0.922
Bioconcentration Factors
2.435
IGC50
5.079
LC50FM
LC50DM
5.382
NR-AR
0.762
NR-AR-LBD
0.823
NR-AhR
0.001
NR-Aromatase
0.084
NR-ER
0.452
NR-ER-LBD
0.375
NR-PPAR-gamma
0.2
SR-ARE
0.096
SR-ATAD5
0.028
SR-HSE
0.073
SR-MMP
0.804
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD19627
Prostatic Intraepithelial Neoplasias
1.0661627630e-02
TCMD05883
Coronary Arteriosclerosis
1.0957087561e-03
TCMD12349
Intrahepatic Cholestasis of Pregnancy
1.1820486790e-03
TCMD13374
Lip and Oral Cavity Carcinoma
1.1870383284e-02
TCMD19606
Prostate carcinoma
1.2195039490e-02
«
1
2
3
…
16
»
BACK
