SCS-C000477
phomaether C
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
Phoma sp. TA07-1
(fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Pleosporales
Family
Didymellaceae
Genus
Phoma
Species
NA
South China Sea
DOI:
10.3390/md15060146
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
290.3 Da
Threshold ≤ 500
ALogP
3.52
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C16H18O5
Molecular Weight:
290.3100 Da
SMILES:
COc1cc(O)c(Oc2cc(C)cc(O)c2)c(C)c1OC
InChIKey:
MHHBQTUOEKKHRM-UHFFFAOYSA-N
InChI:
InChI=1S/C16H18O5/c1-9-5-11(17)7-12(6-9)21-15-10(2)16(20-4)14(19-3)8-13(15)18/h5-8,17-18H,1-4H3
Calculated Properties
ALogP:
3.524 lipophilicity
TPSA:
68.15 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
5
Rotatable Bonds:
4
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.2500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000477
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. albus,S. aureus,E. coli,V. parahaemolyticus,V. anguillarum | 0.312–10.0 μM | 10.3390/md15060146 Marine Drugs |