SCS-C000919
kojic acid
Pathway: Polyketides
Superclass: Cyclic polyketides
Class: 4-pyrone derivatives
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Amorosia sp. SCSIO 41026
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Pleosporales
Family
Amorosiaceae
Genus
Amorosia
Species
NA
Zhanjiang Mangrove
· 21.235° N, 110.451° E
DOI:
10.3389/fmicb.2022.976399
· Frontiers in Microbiology
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
142.1 Da
Threshold ≤ 500
ALogP
-0.16
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C6H6O4
Molecular Weight:
142.1100 Da
SMILES:
O=c1cc(CO)occ1O
InChIKey:
BEJNERDRQOWKJM-UHFFFAOYSA-N
InChI:
InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2
Calculated Properties
ALogP:
-0.162 lipophilicity
TPSA:
70.67 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
1
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.1667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000919
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Cyclic polyketides
NPClassifier Class:
4-pyrone derivatives
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 |
|---|---|---|---|---|
| Anti-inflammatory | — | RAW264.7 macrophages induced by LPS | 10.0 μM | 10.3389/fmicb.2022.976399 Frontiers in Microbiology |