SCS-C001810
asteltoxin F
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
502.6 Da
Threshold ≤ 500
ALogP
2.83
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
9
Threshold ≤ 10
1 violation (MW) — borderline drug-like
Chemical Properties
Molecular Formula:
C27H34O9
Molecular Weight:
502.6000 Da
SMILES:
COC(=O)/C(C)=C/COc1cc(=O)oc(/C=C/C=C/C=C/C2O[C@H]3O[C@H](C)[C@](C)(O)[C@@]3(C)[C@H]2O)c1C
InChIKey:
VYFFJGIOFZRTHR-IFXFVHNZSA-N
InChI:
InChI=1S/C27H34O9/c1-16(24(30)32-6)13-14-33-21-15-22(28)35-19(17(21)2)11-9-7-8-10-12-20-23(29)26(4)25(36-20)34-18(3)27(26,5)31/h7-13,15,18,20,23,25,29,31H,14H2,1-6H3/b8-7+,11-9+,12-10+,16-13+/t18-,20?,23+,25-,26+,27+/m1/s1
Calculated Properties
ALogP:
2.834 lipophilicity
TPSA:
124.66 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
9
Rotatable Bonds:
8
Ring Count:
3
(1 aromatic)
Chiral Centers:
6
Fsp³:
0.4815 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001810
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 | 8.9 ± 0.3 μM | 10.3390/molecules21010034 Molecules |