SCS-C001549
Linear tetradepsipeptide (Agrotetratide A)
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
Agrococcus sp. SCSIO 52902
(NA)
Kingdom
Bacillati
Phylum
Actinomycetota
Class
Actinomycetes
Order
Micrococcales
Family
Microbacteriaceae
Genus
Agrococcus
Species
NA
South China Sea
· -2061m
DOI:
10.3390/md20070431
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
444.6 Da
Threshold ≤ 500
ALogP
1.72
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C22H40N2O7
Molecular Weight:
444.5700 Da
SMILES:
CC(C)C[C@H](O)C(=O)N[C@H](C(=O)O[C@H](C(=O)N[C@H](CC(C)C)C(=O)O)C(C)C)C(C)C
InChIKey:
IFQVIMQHTPDZQU-OWSLCNJRSA-N
InChI:
InChI=1S/C22H40N2O7/c1-11(2)9-15(21(28)29)23-20(27)18(14(7)8)31-22(30)17(13(5)6)24-19(26)16(25)10-12(3)4/h11-18,25H,9-10H2,1-8H3,(H,23,27)(H,24,26)(H,28,29)/t15-,16+,17+,18+/m1/s1
Calculated Properties
ALogP:
1.718 lipophilicity
TPSA:
142.03 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
6
Rotatable Bonds:
13
Ring Count:
0
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.8182 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001549
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
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 | — | A-549; HL-60; HCT-116 cells | — Structured numeric value is not available in this record; see the primary reference. | 10.3390/md20070431 Marine Drugs |
| Antibacterial | — | B. subtilis; B. thuringiensis; S. aureus; E. coli | — Structured numeric value is not available in this record; see the primary reference. | 10.3390/md20070431 Marine Drugs |