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Basic Information
Structure
ID
TCMI35438
Ingredient name
Tylophorinidine
Formula
C22H23NO4
PubChem CID
161749
InChIKey
CMFIDYCYVJWPPL-PGRDOPGGSA-N
IUPAC name
(13aS,14S)-3,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizine-6,14-diol
Canonical SMILES
COC1=CC2=C(C=C1)C3=C(CN4CCCC4C3O)C5=CC(=C(C=C52)O)OC
Isomeric SMILES
COC1=CC2=C(C=C1)C3=C(CN4CCC[C@H]4[C@H]3O)C5=CC(=C(C=C52)O)OC
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
365.16
Volume
373.988
Density
0.976
nHA
5
nHD
2
nRot
2
nRing
5
MaxRing
21
nHet
5
Eye Irritation
0.042
fChar
0
nRig
25
Flexibility
0.08
Stereo Centers
2
TPSA
62.16
logS
-4.0
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)
365.16
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
5
Yes
Number of Hydrogen Bond Donors (NumHDonors)
2
Yes
Wildman-Crippen LogP value (MolLogP)
3.0
No
Number of Rotatable Bonds (NumRotatableBonds)
2
Yes
Quantitative estimation of drug-likeness
:
0.678
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.429
H-HT
0.556
DILI
0.933
AMES
0.828
Rat Oral Acute Toxicity
0.544
FDAMDD
0.921
Skin Sensitization
0.942
Carcinogencity
0.291
Eye Corrosion
0.003
Eye Irritation
0.042
Respiratory Toxicity
0.946
Bioconcentration Factors
1.642
IGC50
4.921
LC50FM
LC50DM
6.312
NR-AR
0.036
NR-AR-LBD
0.179
NR-AhR
0.983
NR-Aromatase
0.585
NR-ER
0.33
NR-ER-LBD
0.515
NR-PPAR-gamma
0.007
SR-ARE
0.773
SR-ATAD5
0.086
SR-HSE
0.858
SR-MMP
0.914
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD06692
Diabetes Mellitus
1.0131876675e-03
TCMD09803
Grade I Astrocytoma
1.0178975729e-09
TCMD03245
Breast Lobular Carcinoma
1.0195303539e-04
TCMD03397
Bursitis
1.0195303539e-04
TCMD17812
OVERLAP CONNECTIVE TISSUE DISEASE
1.0195303539e-04
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