SCS-C001821
aspergillol E
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 sp. SCSIO SX7S7
(coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
NA
Mischief Island
DOI:
10.1021/acs.jnatprod.5c00988
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
424.1 Da
Threshold ≤ 500
ALogP
5.96
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C16H10Cl4O5
Molecular Weight:
424.0630 Da
SMILES:
COc1c(Cl)c(C)c2c(c1Cl)Oc1c(C)c(Cl)c(O)c(Cl)c1OC2=O
InChIKey:
MHZAWMCGDDNLAX-UHFFFAOYSA-N
InChI:
InChI=1S/C16H10Cl4O5/c1-4-6-13(10(20)14(23-3)8(4)18)24-12-5(2)7(17)11(21)9(19)15(12)25-16(6)22/h21H,1-3H3
Calculated Properties
ALogP:
5.956 lipophilicity
TPSA:
64.99 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
5
Rotatable Bonds:
1
Ring Count:
3
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.1875 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001821
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 | MIC | Gram-positive bacteria | 2.0–32.0 μg/mL | 10.1021/acs.jnatprod.5c00988 Journal of Natural Products |