SCS-C008338
(E)-2-methyl-1-pyrrol-1-yldec-8-ene-1,3-dione
Pathway: Alkaloids
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
Penicillium citrinum
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
Penicillium citrinum
South China Sea
DOI:
10.1021/acs.jafc.5c15871
· Journal of Agricultural and Food Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
247.3 Da
Threshold ≤ 500
ALogP
3.47
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H21NO2
Molecular Weight:
247.3380 Da
SMILES:
C/C=C/CCCCC(=O)C(C)C(=O)n1cccc1
InChIKey:
MFOAMJSIPLCVDH-ONEGZZNKSA-N
InChI:
InChI=1S/C15H21NO2/c1-3-4-5-6-7-10-14(17)13(2)15(18)16-11-8-9-12-16/h3-4,8-9,11-13H,5-7,10H2,1-2H3/b4-3+
Calculated Properties
ALogP:
3.470 lipophilicity
TPSA:
39.07 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
3
Rotatable Bonds:
7
Ring Count:
1
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.4667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C008338
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.