SCS-C008334
methyl (2R)-1-((8E)-2-methyl-1,3-dioxodec-8-en-1-yl)pyrrolidine-2-carboxylate
Pathway: Amino acids and Peptides | Polyketides
Superclass: Linear polyketides | Small peptides
Class: Aminoacids | Open-chain polyketides
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
309.4 Da
Threshold ≤ 500
ALogP
2.49
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C17H27NO4
Molecular Weight:
309.4060 Da
SMILES:
C/C=C/CCCCC(=O)C(C)C(=O)N1CCC[C@@H]1C(=O)OC
InChIKey:
DOXJLUOLFLRQHW-VBUHWRTASA-N
InChI:
InChI=1S/C17H27NO4/c1-4-5-6-7-8-11-15(19)13(2)16(20)18-12-9-10-14(18)17(21)22-3/h4-5,13-14H,6-12H2,1-3H3/b5-4+/t13?,14-/m1/s1
Calculated Properties
ALogP:
2.492 lipophilicity
TPSA:
63.68 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
4
Rotatable Bonds:
8
Ring Count:
1
(0 aromatic)
Chiral Centers:
2
Fsp³:
0.7059 fraction sp³ carbon
Database Information
Compound ID:
SCS-C008334
NPClassifier Pathway:
Amino acids and Peptides
Polyketides
NPClassifier Superclass:
Linear polyketides
Small peptides
NPClassifier Class:
Aminoacids
Open-chain polyketides
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.