SCS-C001809
asteltoxin E
Pathway: Polyketides
Superclass: Linear polyketides
Class: Linear polyenes
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 XWS02F40
(coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
NA
Xuwen
DOI:
10.3390/molecules21010034
· Molecules
Drug-likeness (Lipinski Ro5)
Molecular Weight
516.6 Da
Threshold ≤ 500
ALogP
3.22
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
9
Threshold ≤ 10
1 violation (MW) — borderline drug-like
Chemical Properties
Molecular Formula:
C28H36O9
Molecular Weight:
516.6000 Da
SMILES:
CC[C@H]1O[C@@H]2OC(/C=C/C=C/C=C/c3oc(=O)cc(OC/C=C(\C)C(=O)OC)c3C)[C@H](O)[C@]2(C)[C@@]1(C)O
InChIKey:
SVAOKUCSYGOWSM-FPKKALBUSA-N
InChI:
InChI=1S/C28H36O9/c1-7-22-28(5,32)27(4)24(30)20(36-26(27)37-22)13-11-9-8-10-12-19-18(3)21(16-23(29)35-19)34-15-14-17(2)25(31)33-6/h8-14,16,20,22,24,26,30,32H,7,15H2,1-6H3/b9-8+,12-10+,13-11+,17-14+/t20?,22-,24+,26+,27+,28+/m1/s1
Calculated Properties
ALogP:
3.224 lipophilicity
TPSA:
124.66 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
9
Rotatable Bonds:
9
Ring Count:
3
(1 aromatic)
Chiral Centers:
6
Fsp³:
0.5000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001809
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Linear polyketides
NPClassifier Class:
Linear polyenes
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 |
|---|---|---|---|---|
| Antiviral | IC50 | H3N2, H1N1 | 6.2 ± 0.08 μM | 10.3390/molecules21010034 Molecules |
| Antiviral | IC50 | H3N2, H1N1 | 3.5 ± 1.3 μM | 10.3390/molecules21010034 Molecules |