SCS-C008331
1-(2,3-dihydropyrrol-1-yl)-8,9-dihydroxy-2-methyldecane-1,3-dione
Pathway: Alkaloids
Superclass: Proline alkaloids
Class: Pyrrole alkaloids
Chemical Structure
Loading 3D structure...
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
283.4 Da
Threshold ≤ 500
ALogP
1.24
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H25NO4
Molecular Weight:
283.3680 Da
SMILES:
CC(C(=O)CCCCC(O)C(C)O)C(=O)N1C=CCC1
InChIKey:
JOWVGZMGFFSVRV-UHFFFAOYSA-N
InChI:
InChI=1S/C15H25NO4/c1-11(15(20)16-9-5-6-10-16)13(18)7-3-4-8-14(19)12(2)17/h5,9,11-12,14,17,19H,3-4,6-8,10H2,1-2H3
Calculated Properties
ALogP:
1.240 lipophilicity
TPSA:
77.84 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
8
Ring Count:
1
(0 aromatic)
Chiral Centers:
3
Fsp³:
0.7333 fraction sp³ carbon
Database Information
Compound ID:
SCS-C008331
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Proline alkaloids
NPClassifier Class:
Pyrrole alkaloids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.