SCS-C000483
2,4-diphenyldichloroasterric acid
Pathway: Polyketides
Superclass: Diphenyl ethers (DPEs)
Class: Fungal DPEs
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.
(coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
NA
South China Sea
DOI:
10.1007/s10600-018-2402-3
· Chemistry of Natural Compounds
Drug-likeness (Lipinski Ro5)
Molecular Weight
0.0 Da
Threshold ≤ 500
ALogP
4.00
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
Insufficient data for complete Ro5 evaluation
Chemical Properties
Molecular Formula:
C17H14Cl2O8
Molecular Weight:
N/A
SMILES:
COC(=O)c1cc(O)c(OC)c(Oc2c(Cl)c(C)c(Cl)c(O)c2C(=O)O)c1
InChIKey:
ZIYKFVGEMXMWNM-UHFFFAOYSA-N
InChI:
InChI=1S/C17H14Cl2O8/c1-6-11(18)13(21)10(16(22)23)15(12(6)19)27-9-5-7(17(24)26-3)4-8(20)14(9)25-2/h4-5,20-21H,1-3H3,(H,22,23)
Calculated Properties
ALogP:
3.999 lipophilicity
TPSA:
122.52 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
7
Rotatable Bonds:
5
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.1765 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000483
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Diphenyl ethers (DPEs)
NPClassifier Class:
Fungal DPEs
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 | S. aureus | 12.5 μM | 10.1007/s10600-018-2402-3 Chemistry of Natural Compounds |