Natural Product (NP) Details

General Information of the NP (ID: NP5145)
Name
Atractylenolide 1
Synonyms
Atractylenolide I; 73069-13-3; Atractylenolide-1; Atractylenolide-I; Atractylenolide 1; CHEMBL449520; (4aS,8aS)-3,8a-dimethyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one; Q63396593; 8,9-dehydroasterolide; SCHEMBL1898423; HMS3886N08; HY-N0201; BDBM50241939; MFCD09037395; s8291; ZINC15207341; Atractylenolide I, >=98% (HPLC); AKOS025119313; CCG-266793; CCG-266794; CS-3669; N2541; X1093; C17885; 069A133; Q-100800; 8,12-EPOXYEUDESMA-4(14),7(11),8-TRIEN-12-ONE
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Species Origin Atractylodes macrocephala ...     Click to Show/Hide
Atractylodes macrocephala
Kingdom: Viridiplantae
Phylum: Streptophyta
Class: Magnoliopsida
Order: Asterales
Family: Asteraceae
Genus: Atractylodes
Species: Atractylodes macrocephala
Disease Liver injury [ICD-11: NB91] Investigative [1]
Structure
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2D MOL

3D MOL

ADMET Property
Absporption
Caco-2 Permeability
 -4.491
 
MDCK Permeability
 -4.535
 
PAMPA
 - - -
 
HIA
 - - -
 
Distribution
VDss
 0.072
 
PPB
 97.4%
 
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
 8.757
 
T1/2
 1.256
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
C15H18O2
PubChem CID
5321018
Canonical SMILES
CC1=C2CC3C(=C)CCCC3(C=C2OC1=O)C
InChI
1S/C15H18O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h8,12H,1,4-7H2,2-3H3/t12-,15+/m0/s1
InChIKey
ZTVSGQPHMUYCRS-SWLSCSKDSA-N
CAS Number
CAS 73069-13-3
Combinatorial Therapeutic Effect(s) Validated Clinically or Experimentally
    α. A List of Drug(s) Whose Efficacy can be Enhanced by This NP
          Erlotinib      Lung cancer     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
                    Molecule(s)
                    Regulation		 Down-regulation Expression CYB5R2  Molecule Info 
Pathway MAP
Down-regulation Expression EZH2  Molecule Info 
Pathway MAP
                    In-vitro Model NCI-H1299 CVCL_0060 Lung large cell carcinoma Homo sapiens
A-549 CVCL_0023 Lung adenocarcinoma Homo sapiens
                    In-vivo Model A549 cells, carrying the luciferase reporter gene (1x107 cells), were subcutaneously injectinto the mice.
                    Experimental
                    Result(s)		 Targeting the PDK1- and HOTAIR-mediated downstream molecule EZH2 by the combination of ATL-1 and erlotinib potentially facilitates the development of an additional novel strategy to combat lung cancer.
References
Reference 1 [Protective effect of atractylenolide I on immunological liver injury]. Zhongguo Zhong Yao Za Zhi. 2012 Jun;37(12):1809-13.
Reference 2 Repression of PDK1- and LncRNA HOTAIR-Mediated EZH2 Gene Expression Contributes to the Enhancement of Atractylenolide 1 and Erlotinib in the Inhibition of Human Lung Cancer Cells. Cell Physiol Biochem. 2018;49(4):1615-1632.
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