SCS-C001689
Cordyol E
Pathway: Polyketides
Superclass: Diphenyl ethers (DPEs)
Class: Fungal DPEs
Chemical Structure
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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. XS-2009-0066
(coral-derived fungus)
Original source name: Aspergillus sp. XS-20090066
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
NA
Xisha Islands
DOI:
10.1186/s13568-016-0272-2
· AMB Express
Aspergillus versicolor
(coral-associated fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus versicolor
South China Sea
· surface water
DOI:
10.3390/md20050322
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
244.3 Da
Threshold ≤ 500
ALogP
3.81
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H16O3
Molecular Weight:
244.2800 Da
SMILES:
COc1cc(C)cc(Oc2cc(C)cc(O)c2)c1
InChIKey:
MCACKYTWGZKQCS-UHFFFAOYSA-N
InChI:
InChI=1S/C15H16O3/c1-10-4-12(16)8-14(6-10)18-15-7-11(2)5-13(9-15)17-3/h4-9,16H,1-3H3
Calculated Properties
ALogP:
3.810 lipophilicity
TPSA:
38.69 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
3
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.2000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001689
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 |
|---|---|---|---|---|
| Antifouling | EC50 | Balanus amphitrite cyprids | 31.0 μM | 10.1186/s13568-016-0272-2 AMB Express |
| Antifouling | LC50 | Balanus amphitrite cyprids | > 205.0 μM | 10.1186/s13568-016-0272-2 AMB Express |