SCS-C006260
cyclo(prolyl-phenylalanine)
Pathway: Amino acids and Peptides
Superclass: Small peptides
Class: Dipeptides
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
Talaromyces sp.
(soft coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Trichocomaceae
Genus
Talaromyces
Species
NA
South China Sea
DOI:
10.3390/md22120559
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
244.3 Da
Threshold ≤ 500
ALogP
0.72
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C14H16N2O2
Molecular Weight:
244.2940 Da
SMILES:
O=C1N[C@H](Cc2ccccc2)C(=O)N2CCC[C@@H]12
InChIKey:
QZBUWPVZSXDWSB-NEPJUHHUSA-N
InChI:
InChI=1S/C14H16N2O2/c17-13-12-7-4-8-16(12)14(18)11(15-13)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,15,17)/t11-,12+/m1/s1
Calculated Properties
ALogP:
0.719 lipophilicity
TPSA:
49.41 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
2
Ring Count:
3
(1 aromatic)
Chiral Centers:
2
Fsp³:
0.4286 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006260
NPClassifier Pathway:
Amino acids and Peptides
NPClassifier Superclass:
Small peptides
NPClassifier Class:
Dipeptides
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.