SCS-C006582
asperpentenone C
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 austwickii SCSIO 41227
(NA)
Original source name: Aspergillus austwickii SCSIO41227 | Aspergillus austwickii
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus austwickii
South China Sea
DOI:
10.3390/md21110567
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
304.3 Da
Threshold ≤ 500
ALogP
2.42
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:
C16H16O6
Molecular Weight:
304.2980 Da
SMILES:
Cc1c(O)c(C)c2c(c1O)[C@@H](C)c1oc(CO)cc(=O)c1O2
InChIKey:
RSCNVLIVWPKNAR-ZCFIWIBFSA-N
InChI:
InChI=1S/C16H16O6/c1-6-11-13(20)7(2)12(19)8(3)14(11)22-16-10(18)4-9(5-17)21-15(6)16/h4,6,17,19-20H,5H2,1-3H3/t6-/m1/s1
Calculated Properties
ALogP:
2.418 lipophilicity
TPSA:
100.13 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
6
Rotatable Bonds:
1
Ring Count:
3
(2 aromatic)
Chiral Centers:
1
Fsp³:
0.3125 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006582
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 |
|---|---|---|---|---|
| Antiviral | IC50 | neuraminidase | 31.28 μM | 10.3390/md21110567 Marine Drugs |