SCS-C007579
L-657,398
Pathway: Alkaloids
Superclass: Lysine alkaloids
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Aspergillus sp.
(coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
NA
South China Sea
DOI:
10.1002/cbdv.202100925
· Chemistry & Biodiversity
Drug-likeness (Lipinski Ro5)
Molecular Weight
317.5 Da
Threshold ≤ 500
ALogP
4.80
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C21H35NO
Molecular Weight:
317.5170 Da
SMILES:
CCCCCCCCC[C@@H]1C[C@H](O)[C@H](Cc2ccccc2)N1C
InChIKey:
GBCXKHLKJHRTAB-HKBOAZHASA-N
InChI:
InChI=1S/C21H35NO/c1-3-4-5-6-7-8-12-15-19-17-21(23)20(22(19)2)16-18-13-10-9-11-14-18/h9-11,13-14,19-21,23H,3-8,12,15-17H2,1-2H3/t19-,20+,21+/m1/s1
Calculated Properties
ALogP:
4.803 lipophilicity
TPSA:
23.47 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
10
Ring Count:
2
(1 aromatic)
Chiral Centers:
3
Fsp³:
0.7143 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007579
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Lysine alkaloids
NPClassifier Class:
N/A
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 |
|---|---|---|---|---|
| Enzyme inhibition | inhibitory | acetylcholinesterase (AChE) | 157.8 μM | 10.1002/cbdv.202100925 Chemistry & Biodiversity |