SCS-C004978
5-methyl-3-(2-methylbutyl)-6-pentan-2-ylpyran-2-one
Pathway: Polyketides
Superclass: Cyclic polyketides
Class: 2-pyrone derivatives
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Nocardiopsis sp.
(marine-derived Nocardiopsis strain)
Kingdom
Bacillati
Phylum
Actinomycetota
Class
Actinomycetes
Order
Streptosporangiales
Family
Nocardiopsidaceae
Genus
Nocardiopsis
Species
NA
South China Sea
DOI:
10.6023/cjoc201803017
· Chinese Journal of Organic Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
250.4 Da
Threshold ≤ 500
ALogP
4.44
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C16H26O2
Molecular Weight:
250.3820 Da
SMILES:
CCCC(C)c1oc(=O)c(CC(C)CC)cc1C
InChIKey:
JTEPOCODFJKCCN-UHFFFAOYSA-N
InChI:
InChI=1S/C16H26O2/c1-6-8-12(4)15-13(5)10-14(16(17)18-15)9-11(3)7-2/h10-12H,6-9H2,1-5H3
Calculated Properties
ALogP:
4.440 lipophilicity
TPSA:
30.21 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
2
Rotatable Bonds:
6
Ring Count:
1
(1 aromatic)
Chiral Centers:
2
Fsp³:
0.6875 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004978
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Cyclic polyketides
NPClassifier Class:
2-pyrone derivatives
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.