SCS-C006583
asperpentenone D
Pathway: Polyketides
Superclass: Aromatic 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
276.3 Da
Threshold ≤ 500
ALogP
2.16
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H16O5
Molecular Weight:
276.2880 Da
SMILES:
C/C=C/C=C/[C@@H]1Cc2c(CC(=O)O)c(O)cc(O)c2O1
InChIKey:
DVUBASWJIQLPIZ-GTKKCLNISA-N
InChI:
InChI=1S/C15H16O5/c1-2-3-4-5-9-6-11-10(7-14(18)19)12(16)8-13(17)15(11)20-9/h2-5,8-9,16-17H,6-7H2,1H3,(H,18,19)/b3-2+,5-4+/t9-/m1/s1
Calculated Properties
ALogP:
2.161 lipophilicity
TPSA:
86.99 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
4
Rotatable Bonds:
4
Ring Count:
2
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.2667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006583
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Aromatic polyketides
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 | IC50 | pancreatic lipase | 127.11 μM | 10.3390/md21110567 Marine Drugs |