SCS-C000850
microperfuranone analog
Pathway: Polyketides
Superclass: Aromatic polyketides
Class: Depsidones
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
Aspergillus nidulans SD-531
(deep-sea fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus nidulans
South China Sea
DOI:
10.1007/s00343-020-0052-3
· Journal of Oceanology and Limnology
Drug-likeness (Lipinski Ro5)
Molecular Weight
260.2 Da
Threshold ≤ 500
ALogP
3.32
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C14H12O5
Molecular Weight:
260.2450 Da
SMILES:
Cc1cc(O)c2c(c1)Oc1c(C)cc(O)c(O)c1O2
InChIKey:
SLUOGPAEXYFDPK-UHFFFAOYSA-N
InChI:
InChI=1S/C14H12O5/c1-6-3-9(16)13-10(4-6)18-12-7(2)5-8(15)11(17)14(12)19-13/h3-5,15-17H,1-2H3
Calculated Properties
ALogP:
3.318 lipophilicity
TPSA:
79.15 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
5
Rotatable Bonds:
0
Ring Count:
3
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.1429 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000850
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Aromatic polyketides
NPClassifier Class:
Depsidones
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 |
|---|---|---|---|---|
| Antibacterial | — | human/aquatic bacteria | — Structured numeric value is not available in this record; see the primary reference. | 10.1007/s00343-020-0052-3 Journal of Oceanology and Limnology |