SCS-C006258
cyclo(D-6-hydroxyprolyl-L-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
260.3 Da
Threshold ≤ 500
ALogP
0.04
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C14H16N2O3
Molecular Weight:
260.2930 Da
SMILES:
O=C1[C@H](Cc2ccccc2)NC(=O)[C@]2(O)CCCN12
InChIKey:
ZNFLWFXFHVQUPK-SMDDNHRTSA-N
InChI:
InChI=1S/C14H16N2O3/c17-12-11(9-10-5-2-1-3-6-10)15-13(18)14(19)7-4-8-16(12)14/h1-3,5-6,11,19H,4,7-9H2,(H,15,18)/t11-,14+/m0/s1
Calculated Properties
ALogP:
0.038 lipophilicity
TPSA:
69.64 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
3
Rotatable Bonds:
2
Ring Count:
3
(1 aromatic)
Chiral Centers:
2
Fsp³:
0.4286 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006258
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.