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Basic Information
Structure
ID
TCMI27270
Ingredient name
lappaconitine
Formula
C32H44N2O8
PubChem CID
441743
InChIKey
NWBWCXBPKTTZNQ-BAERZWJTSA-N
IUPAC name
[(1S,2S,3S,4S,5R,6S,8S,9S,13S,16S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-acetamidobenzoate
Isomeric SMILES
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@]5([C@H]6OC)O)OC)O)OC)OC(=O)C7=CC=CC=C7NC(=O)C
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
584.7
Volume
581.266
Density
1.005
nHA
10
nHD
3
nRot
9
nRing
7
MaxRing
6
nHet
10
Eye Irritation
0.01
fChar
0
nRig
32
Flexibility
0.281
Stereo Centers
12
TPSA
126.79
logS
-3.0
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)
584.7
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
10
Yes
Number of Hydrogen Bond Donors (NumHDonors)
3
Yes
Wildman-Crippen LogP value (MolLogP)
2.0
No
Number of Rotatable Bonds (NumRotatableBonds)
9
Yes
Quantitative estimation of drug-likeness
:
0.414
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.194
H-HT
0.252
DILI
0.211
AMES
0.051
Rat Oral Acute Toxicity
0.119
FDAMDD
0.153
Skin Sensitization
0.846
Carcinogencity
0.579
Eye Corrosion
0.003
Eye Irritation
0.01
Respiratory Toxicity
0.993
Bioconcentration Factors
0.031
IGC50
1.904
LC50FM
LC50DM
4.179
NR-AR
0.994
NR-AR-LBD
0.955
NR-AhR
0.021
NR-Aromatase
0.033
NR-ER
0.828
NR-ER-LBD
0.011
NR-PPAR-gamma
0.002
SR-ARE
0.101
SR-ATAD5
0.024
SR-HSE
0.001
SR-MMP
0.838
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD17012
Nonorganic psychosis
1.0454374739e-03
TCMD07123
Drug Use Disorders
1.1033751875e-04
TCMD14018
Malignant Bone Neoplasm
1.1217269059e-04
TCMD17340
opioid use
1.1292895745e-05
TCMD21170
Secondary malignant neoplasm of lung
1.1663206579e-02
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