SCS-C005472
cyclo(D-Pro-L-Tyr-L-Pro-L-Tyr)
Pathway: Amino acids and Peptides
Superclass: Oligopeptides | Small peptides
Class: Cyclic peptides | 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
Alternaria sp.
(mangrove endophytic fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Pleosporales
Family
Pleosporaceae
Genus
Alternaria
Species
NA
Leizhou Peninsula
DOI:
10.4103/0973-1296.141781
· Pharmacognosy Magazine
Drug-likeness (Lipinski Ro5)
Molecular Weight
520.6 Da
Threshold ≤ 500
ALogP
0.85
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
1 violation (MW) — borderline drug-like
Chemical Properties
Molecular Formula:
C28H32N4O6
Molecular Weight:
520.5860 Da
SMILES:
O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]12
InChIKey:
BEGCEAZAWRPRLF-NEWJYFPISA-N
InChI:
InChI=1S/C28H32N4O6/c33-19-9-5-17(6-10-19)15-21-27(37)31-13-1-3-23(31)25(35)29-22(16-18-7-11-20(34)12-8-18)28(38)32-14-2-4-24(32)26(36)30-21/h5-12,21-24,33-34H,1-4,13-16H2,(H,29,35)(H,30,36)/t21-,22-,23-,24+/m0/s1
Calculated Properties
ALogP:
0.848 lipophilicity
TPSA:
139.28 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
6
Rotatable Bonds:
4
Ring Count:
5
(2 aromatic)
Chiral Centers:
4
Fsp³:
0.4286 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005472
NPClassifier Pathway:
Amino acids and Peptides
NPClassifier Superclass:
Oligopeptides
Small peptides
NPClassifier Class:
Cyclic peptides
Dipeptides
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.