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SCS-C007610

4-hydroxy-3-methyl-6-(1-methyl-1-propenyl)-2H-pyran-2-one

Pathway: Polyketides Superclass: Cyclic polyketides Class: 2-pyrone derivatives
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Chemical Structure

Structure of 4-hydroxy-3-methyl-6-(1-methyl-1-propenyl)-2H-pyran-2-one
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Download: SDF SMILES

Source Information

Aspergillus sp. WXF1904 (coral-derived fungus)
Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Aspergillus Species NA
South China Sea  · 18°31.724′N, 116°44.453′E
DOI: 10.1002/cbdv.202301706  · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight
180.2 Da
Threshold ≤ 500
ALogP
2.08
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:
C10H12O3
Molecular Weight:
180.2030 Da
SMILES:
C/C=C(\C)c1cc(O)c(C)c(=O)o1
InChIKey:
OBAWNXJOHPSFMJ-GQCTYLIASA-N
InChI:
InChI=1S/C10H12O3/c1-4-6(2)9-5-8(11)7(3)10(12)13-9/h4-5,11H,1-3H3/b6-4+
Calculated Properties
ALogP:
2.077 lipophilicity
TPSA:
50.44 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
1
Ring Count:
1 (1 aromatic)
Chiral Centers:
0
Fsp³:
0.3000 fraction sp³ carbon

Database Information

Compound ID:
SCS-C007610
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Cyclic polyketides
NPClassifier Class:
2-pyrone derivatives
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
PubChem ChemSpider ChEMBL
Natural product databases
COCONUT NP Atlas

Biological Activity Data

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.
Activity Assay Target / model Result Reference
Enzyme inhibition inhibition rate acetylcholinesterase 22.0 % 10.1002/cbdv.202301706 Chemistry & Biodiversity
Enzyme inhibition inhibition rate pancreatic lipase 24.4 % 10.1002/cbdv.202301706 Chemistry & Biodiversity
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Structure enlarged