SCS-C000856
acetylcholinesterase inhibitor
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 nidulans SD-531
(deep-sea fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus nidulans
South China Sea
DOI:
10.1007/s00343-020-0052-3
· Journal of Oceanology and Limnology
Drug-likeness (Lipinski Ro5)
Molecular Weight
424.5 Da
Threshold ≤ 500
ALogP
4.36
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C25H28O6
Molecular Weight:
424.4930 Da
SMILES:
CC(C)=CCc1ccc2c(c1O)C(=O)c1c(O)cc(C)c3c1C(O2)C(C(C)(C)O)CO3
InChIKey:
MYJGUMZTENHAAQ-UHFFFAOYSA-N
InChI:
InChI=1S/C25H28O6/c1-12(2)6-7-14-8-9-17-19(21(14)27)22(28)18-16(26)10-13(3)23-20(18)24(31-17)15(11-30-23)25(4,5)29/h6,8-10,15,24,26-27,29H,7,11H2,1-5H3
Calculated Properties
ALogP:
4.359 lipophilicity
TPSA:
96.22 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
6
Rotatable Bonds:
3
Ring Count:
4
(2 aromatic)
Chiral Centers:
2
Fsp³:
0.4000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000856
NPClassifier Pathway:
N/A
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
No classification
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 | IC50 | acetylcholinesterase | 0.4 μM | 10.1007/s00343-020-0052-3 Journal of Oceanology and Limnology |