Natural Product (NP) Details

General Information of the NP (ID: NP9189)
Name
Pannarin
Synonyms
Pannarin; Pannarine; NSC646008; 55609-84-2; NSC-646008; CHEMBL285415; 2-Chloro-3-hydroxy-8-methoxy-1,6,9-trimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepine-4-carbaldehyde; DTXSID50204157; CHEBI:144185; BDBM50056915; 8-chloro-9-hydroxy-3-methoxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde; NCI60_015821; 11H-Dibenzo(b,e)(1,4)dioxepin-4-carboxaldehyde, 2-chloro-3-hydroxy-8-methoxy-1,6,9-trimethyl-11-oxo-; 8-chloro-9-hydroxy-3-methoxy-1,4,7-trimethyl-6-oxo-benzo[b][1,4]benzodioxepine-10-carbaldehyde
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Species Origin Pannaria tavaresii ...     Click to Show/Hide
Pannaria tavaresii
Kingdom: Fungi
Phylum: Ascomycota
Class: Lecanoromycetes
Order: Peltigerales
Family: Pannariaceae
Genus: Pannaria
Species: Pannaria tavaresii
Disease Prostate cancer [ICD-11: 2C82] Investigative [1]
Structure
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2D MOL

3D MOL

ADMET Property
Absporption
Caco-2 Permeability
 -5.101
 
MDCK Permeability
 -4.795
 
PAMPA
 - - -
 
HIA
 - - -
 
Distribution
VDss
 -0.432
 
PPB
 98.7%
 
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
 4.945
 
T1/2
 0.849
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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Formula
C18H15ClO6
PubChem CID
162780
Canonical SMILES
CC1=CC(=C(C2=C1OC3=C(C(=C(C(=C3C(=O)O2)C)Cl)O)C=O)C)OC
InChI
1S/C18H15ClO6/c1-7-5-11(23-4)8(2)16-15(7)24-17-10(6-20)14(21)13(19)9(3)12(17)18(22)25-16/h5-6,21H,1-4H3
InChIKey
LVGKNESDSKGROR-UHFFFAOYSA-N
CAS Number
CAS 55609-84-2
ChEBI ID
CHEBI:144185
Herb ID
HBIN038780
Combinatorial Therapeutic Effect(s) Validated Clinically or Experimentally
    α. A List of Drug(s) Whose Efficacy can be Enhanced by This NP
          Clindamycin + Erythromycin + Gentamicin     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
                    In-vitro Model Staphylococcus aureus Microorganism model Staphylococcus aureus
                    Experimental
                    Result(s)		 The natural compound pannarin might be a good candidate for the individualization of novel templates for the development of new antimicrobial agents or combinations of drugs for chemotherapy.
References
Reference 1 Pannarin inhibits cell growth and induces cell death in human prostate carcinoma DU-145 cells. Anticancer Drugs. 2006 Nov;17(10):1163-9.
Reference 2 In vitro antimicrobial activity of pannarin alone and in combination with antibiotics against methicillin-resistant Staphylococcus aureus clinical isolates. Phytomedicine. 2012 May 15;19(7):596-602.
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