SCS-C002220
cyclo-(Tyr-Leu-Ala-Ser)
Pathway: Amino acids and Peptides
Superclass: Oligopeptides
Class: Cyclic peptides
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
Bacterium L-4
(coral-derived bacterium L-4)
Kingdom
NA
Phylum
NA
Class
NA
Order
NA
Family
NA
Genus
NA
Species
NA
Xisha Islands
L-4., 2013.
Drug-likeness (Lipinski Ro5)
Molecular Weight
434.0 Da
Threshold ≤ 500
ALogP
-1.05
Threshold ≤ 5
H-Bond Donors
6
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
1 violation (HBD) — borderline drug-like
Chemical Properties
Molecular Formula:
C21H30N4O6
Molecular Weight:
434.0000 Da
SMILES:
CC(C)CC1NC(=O)C(C)NC(=O)C(CO)NC(=O)C(Cc2ccc(O)cc2)NC1=O
InChIKey:
CBQBRVOBFQAJHM-UHFFFAOYSA-N
InChI:
InChI=1S/C21H30N4O6/c1-11(2)8-15-19(29)24-16(9-13-4-6-14(27)7-5-13)20(30)25-17(10-26)21(31)22-12(3)18(28)23-15/h4-7,11-12,15-17,26-27H,8-10H2,1-3H3,(H,22,31)(H,23,28)(H,24,29)(H,25,30)
Calculated Properties
ALogP:
-1.054 lipophilicity
TPSA:
156.86 Ų polar surface area
H-Bond Donors:
6
H-Bond Acceptors:
6
Rotatable Bonds:
5
Ring Count:
2
(1 aromatic)
Chiral Centers:
4
Fsp³:
0.5238 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002220
NPClassifier Pathway:
Amino acids and Peptides
NPClassifier Superclass:
Oligopeptides
NPClassifier Class:
Cyclic peptides
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
Activity values are displayed only when a quantitative or clearly reported result is available.
Tested organisms, cell lines and molecular targets are shown under Target / model.
| Activity | Assay | Target / model | Result | Reference |
|---|---|---|---|---|
| Antitumor | — | — | antitumor; antibacterial | — |
| Antibacterial | — | — | antitumor; antibacterial | — |