SCS-C006270
tetrahydroauroglaucin
Pathway: Polyketides
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. SCSIO 41407
(coral-derived fungus)
Original source name: Aspergillus sp. SCSIO41407
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
NA
South China Sea
DOI:
10.3390/molecules26164851
· Molecules
Drug-likeness (Lipinski Ro5)
Molecular Weight
302.4 Da
Threshold ≤ 500
ALogP
5.01
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C19H26O3
Molecular Weight:
302.4140 Da
SMILES:
CCCCC/C=C/c1c(O)cc(CC=C(C)C)c(O)c1C=O
InChIKey:
FYGPFTSGVSZKAJ-CMDGGOBGSA-N
InChI:
InChI=1S/C19H26O3/c1-4-5-6-7-8-9-16-17(13-20)19(22)15(12-18(16)21)11-10-14(2)3/h8-10,12-13,21-22H,4-7,11H2,1-3H3/b9-8+
Calculated Properties
ALogP:
5.013 lipophilicity
TPSA:
57.53 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
3
Rotatable Bonds:
8
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.4211 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006270
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
N/A
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) | 39.9 μM | 10.3390/molecules26164851 Molecules |