SCS-C001460
Deoxybrevianamide E
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
Aspergillus sclerotiorum GDST-2013-0501
(soft coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus sclerotiorum
South China Sea
DOI:
10.3389/fmicb.2022.808532
· Frontiers in Microbiology
Drug-likeness (Lipinski Ro5)
Molecular Weight
351.4 Da
Threshold ≤ 500
ALogP
2.66
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C21H25N3O2
Molecular Weight:
351.4000 Da
SMILES:
C=CC(C)(C)c1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@@H]2CCCN2C1=O
InChIKey:
KUGNSEAHJVSMAJ-IRXDYDNUSA-N
InChI:
InChI=1S/C21H25N3O2/c1-4-21(2,3)18-14(13-8-5-6-9-15(13)22-18)12-16-20(26)24-11-7-10-17(24)19(25)23-16/h4-6,8-9,16-17,22H,1,7,10-12H2,2-3H3,(H,23,25)/t16-,17-/m0/s1
Calculated Properties
ALogP:
2.663 lipophilicity
TPSA:
65.20 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
2
Rotatable Bonds:
4
Ring Count:
4
(2 aromatic)
Chiral Centers:
2
Fsp³:
0.4286 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001460
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 |
|---|---|---|---|---|
| Inactive / negative | — | — | inactive | 10.3389/fmicb.2022.808532 Frontiers in Microbiology |