Natural Product (NP) Details

General Information of the NP (ID: NP0863)
Name
Micheliolide
Synonyms
MICHELIOLIDE 68370-47-8 (3aS,9R,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-methylidene-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one DTXSID20331787 (3aS,9R,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-methylene-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
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Species Origin Michelia compressa ...     Click to Show/Hide
Michelia compressa
SuperKingdom: Eukaryota
Kingdom: Viridiplantae
Phylum: Tracheophyta
Class: Magnoliopsida
Order: Magnoliales
Family: Magnoliaceae
Genus: Michelia
Species: Michelia compressa
Disease Gliomas of brain [ICD-11: 2A00.00] Investigative
Structure
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2D MOL

3D MOL

ADMET Property
Absporption
Caco-2 Permeability
 -5.105
 
MDCK Permeability
 -4.891
 
PAMPA
 +
 
HIA
 - - -
 
Distribution
VDss
 0.092
 
PPB
 64.4%
 
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
 9.294
 
T1/2
 1.665
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
C15H20O3
PubChem CID
442279
Canonical SMILES
CC1=C2CC[C@@]([C@@H]2[C@@H]3[C@@H](CC1)C(=C)C(=O)O3)(C)O
InChI
InChI=1S/C15H20O3/c1-8-4-5-11-9(2)14(16)18-13(11)12-10(8)6-7-15(12,3)17/h11-13,17H,2,4-7H2,1,3H3/t11-,12-,13-,15+/m0/s1
InChIKey
RDJAFOWISVMOJY-PWNZVWSESA-N
CAS Number
68370-47-8
ChEBI ID
CHEBI:6922
Herb ID
HBIN000485
SymMap ID
SMCC000188
TCMSP ID
MOL006209
Target and Pathway
Target(s) Gamma-Histone H2AX (H2AFX)  Molecule Info 
Gamma-Histone H2AX (H2AFX)  Molecule Info