SCS-C006644
asperdiphenylcin A
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 candidus
(Aspergillus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus candidus
South China Sea
DOI:
10.3390/md22010013
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
344.3 Da
Threshold ≤ 500
ALogP
2.93
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C18H16O7
Molecular Weight:
344.3190 Da
SMILES:
COc1cccc2c1C(=O)OCc1cc(COC(C)=O)cc(O)c1O2
InChIKey:
PMHWFUBZNUVXJB-UHFFFAOYSA-N
InChI:
InChI=1S/C18H16O7/c1-10(19)23-8-11-6-12-9-24-18(21)16-14(22-2)4-3-5-15(16)25-17(12)13(20)7-11/h3-7,20H,8-9H2,1-2H3
Calculated Properties
ALogP:
2.927 lipophilicity
TPSA:
91.29 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
7
Rotatable Bonds:
3
Ring Count:
3
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.2222 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006644
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 |
|---|---|---|---|---|
| Enzyme inhibition | — | alpha-glucosidase | all the diphenyl ether derivatives (3 and 4) exhibited no α-glucosidase inhibitory activity. | 10.3390/md22010013 Marine Drugs |