Natural Product (NP) Details

General Information of the NP (ID: NP3833)
Name
Anisodine
Synonyms
anisodine; 52646-92-1; SCHEMBL474045; Q2033359; 2,3-Dihydroxy-2-phenylpropanoic acid 9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonane-7alpha-yl ester
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Species Origin Hyoscyamus niger ...     Click to Show/Hide
Hyoscyamus niger
Kingdom: Viridiplantae
Phylum: Streptophyta
Class: Magnoliopsida
Order: Solanales
Family: Solanaceae
Genus: Hyoscyamus
Species: Hyoscyamus niger
Disease Mild neurocognitive disorder [ICD-11: 6D71] Investigative [1]
Structure
Click to Download Mol
2D MOL

3D MOL

ADMET Property
Absporption
Caco-2 Permeability
 -5.214
 
MDCK Permeability
 -4.89
 
PAMPA
 +++
 
HIA
 - - -
 
Distribution
VDss
 0.474
 
PPB
 43.5%
 
BBB
 +
 
Metabolism
CYP1A2 inhibitor
 - - -
CYP1A2 substrate
 - - -
CYP2C19 inhibitor
 - - -
CYP2C19 substrate
 - - -
CYP2C9 inhibitor
 - - -
CYP2C9 substrate
 - - -
CYP2D6 inhibitor
 - - -
CYP2D6 substrate
 - - -
CYP3A4 inhibitor
 - - -
CYP3A4 substrate
 - -
CYP2B6 inhibitor
 - - -
CYP2B6 substrate
 - - -
CYP2C8 inhibitor
 - -
HLM Stability
 - - -
 
Excretion
CLplasma
 10.382
 
T1/2
 2.354
Toxicity
DILI
 - - -
 
Rat Oral Acute Toxicity
 - - -
 
FDAMDD
 ++
 
Respiratory
 - - -
 
Human Hepatotoxicity
 +
 
Ototoxicity
 +
 
Drug-induced Nephrotoxicity
 -
 
Drug-induced Neurotoxicity
 -
 
Hematotoxicity
 - - -
 
Genotoxicity
 ++
 
Tips: 1. For the classification endpoints, the prediction probability values are transformed into six symbols: 0-0.1 (- - -), 0.1-0.3 (- -), 0.3-0.5 (-), 0.5-0.7 (+), 0.7-0.9 (++), and 0.9-1.0 (+++). 2. Additionally, the corresponding relationships of the three labels are as follows: excellent; medium; poor.
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    Click to Show/Hide the Molecular Information and External Link(s) of This Natural Product
Formula
C17H21NO5
PubChem CID
4105431
Canonical SMILES
CN1C2CC(CC1C3C2O3)OC(=O)C(CO)(C4=CC=CC=C4)O
InChI
1S/C17H21NO5/c1-18-12-7-11(8-13(18)15-14(12)23-15)22-16(20)17(21,9-19)10-5-3-2-4-6-10/h2-6,11-15,19,21H,7-9H2,1H3
InChIKey
JEJREKXHLFEVHN-UHFFFAOYSA-N
Herb ID
HBIN016190
Combinatorial Therapeutic Effect(s) Validated Clinically or Experimentally
    α. A List of Drug(s) Whose Efficacy can be Enhanced by This NP
          Cytidine-5'-diphosp-bocholine      Substance abuse     Click to Show/Hide the Molecular Data of This Drug
                 Achieving Therapeutic Synergy     Click to Show/Hide
                    Representative Experiment Reporting the Effect of This Combination [2]
                    Detail(s)  Combination Info  click to show the detail info of this combination
                    Experimental
                    Result(s)		 The combination of anisodine and citicoline with standard steroid and mannitol therapy appears to be effective in the treatment of early optic nerve contusion.
    β. A List of Drug(s) Whose Adverse Effect can be Decreased by This NP
          Recombinant tissue plasminogen activator      Pulmonary thromboembolism     Click to Show/Hide the Molecular Data of This Drug
                 Decreasing Adverse Drug Reaction     Click to Show/Hide
                    Representative Experiment Reporting the Effect of This Combination [3]
                    Detail(s)  Combination Info  click to show the detail info of this combination
                    In-vivo Model Clinical trial
                    Experimental
                    Result(s)		 Intravenous thrombolysis with rt-PA combined with compound anisodine is safe and effective in treating CRAO, which can significantly improve the prognosis of patients.
References
Reference 1 Low Dose of Anisodine Hydrobromide Induced Neuroprotective Effects in Chronic Cerebral Hypoperfusion Rats. CNS Neurol Disord Drug Targets. 2017;16(10):1111-1119.
Reference 2 Efficacy of cytidine-5'-diphosp-bocholine combined with compound anisodine in the treatment of early optic nerve contusion. Eye Sci. 2012 Mar;27(1):37-40.
Reference 3 Observation on therapeutic efficacy of rt-PA intravenous thrombolysis combined with compound anisodine injection on central retinal artery occlusion. Exp Ther Med. 2016 Oct;12(4):2617-2621.
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