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Basic Information
Structure
ID
TCMI01482
Ingredient name
Pterosin B
Formula
C14H18O2
PubChem CID
115049
InChIKey
SJNCSXMTBXDZQA-SECBINFHSA-N
IUPAC name
(2R)-6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one
Canonical SMILES
CC1CC2=C(C1=O)C(=C(C(=C2)C)CCO)C
Isomeric SMILES
C[C@@H]1CC2=C(C1=O)C(=C(C(=C2)C)CCO)C
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
218.29
Volume
240.622
Density
0.907
nHA
2
nHD
1
nRot
2
nRing
2
MaxRing
9
nHet
2
Eye Irritation
0.717
fChar
0
nRig
11
Flexibility
0.182
Stereo Centers
1
TPSA
37.3
logS
-4.0
logP
logD
2.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
218.29
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
2
Yes
Number of Hydrogen Bond Donors (NumHDonors)
1
Yes
Wildman-Crippen LogP value (MolLogP)
3.0
No
Number of Rotatable Bonds (NumRotatableBonds)
2
Yes
Quantitative estimation of drug-likeness
:
0.826
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.019
H-HT
0.487
DILI
0.442
AMES
0.457
Rat Oral Acute Toxicity
0.1
FDAMDD
0.764
Skin Sensitization
0.391
Carcinogencity
0.805
Eye Corrosion
0.006
Eye Irritation
0.717
Respiratory Toxicity
0.766
Bioconcentration Factors
1.069
IGC50
4.381
LC50FM
LC50DM
4.617
NR-AR
0.154
NR-AR-LBD
0.006
NR-AhR
0.686
NR-Aromatase
0.67
NR-ER
0.378
NR-ER-LBD
0.066
NR-PPAR-gamma
0.012
SR-ARE
0.065
SR-ATAD5
0.008
SR-HSE
0.011
SR-MMP
0.067
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD13469
Liver and Intrahepatic Biliary Tract Carcinoma
1.0010979870e-04
TCMD05107
Cocaine Dependence
1.0016890008e-12
TCMD22663
Supranuclear Palsy, Progressive
1.0020733723e-03
TCMD17816
Overweight and obesity
1.0039902145e-02
TCMD20945
Sarcoma, Ewing
1.0058228155e-03
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