SCS-C007186
speradine H
Pathway: Alkaloids | Amino acids and Peptides
Superclass: Tetramate alkaloids
Class: Cyclopiazonic acid-tpye tetramate alkaloids
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 flavus
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus flavus
Dongsha Atoll
· 1781 m
· 117.062°E, 20.077°N
DOI:
10.1016/j.fitote.2021.104839
· Fitoterapia
Drug-likeness (Lipinski Ro5)
Molecular Weight
350.4 Da
Threshold ≤ 500
ALogP
2.63
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H18N2O4
Molecular Weight:
350.3740 Da
SMILES:
CC(=O)CC(=O)N1C(=O)c2c(cc3cccc4c3c2C(=O)N4C)C1(C)C
InChIKey:
QOMBZTMIYJDJFP-UHFFFAOYSA-N
InChI:
InChI=1S/C20H18N2O4/c1-10(23)8-14(24)22-19(26)16-12(20(22,2)3)9-11-6-5-7-13-15(11)17(16)18(25)21(13)4/h5-7,9H,8H2,1-4H3
Calculated Properties
ALogP:
2.626 lipophilicity
TPSA:
74.76 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
4
Rotatable Bonds:
2
Ring Count:
4
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.3000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007186
NPClassifier Pathway:
Alkaloids
Amino acids and Peptides
NPClassifier Superclass:
Tetramate alkaloids
NPClassifier Class:
Cyclopiazonic acid-tpye tetramate alkaloids
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 |
|---|---|---|---|---|
| Antibacterial | — | Escherichia coli | compounds 4–9 exhibited weak antimicrobial activities against E. coli | 10.1016/j.fitote.2021.104839 Fitoterapia |