SCS-C001691
Cordyol D
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. 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
Drug-likeness (Lipinski Ro5)
Molecular Weight
318.4 Da
Threshold ≤ 500
ALogP
4.13
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C18H22O5
Molecular Weight:
318.4000 Da
SMILES:
COc1cc(C)cc(Oc2cc(C)cc(OC)c2OC)c1OC
InChIKey:
XYIOMDSCFUESLJ-UHFFFAOYSA-N
InChI:
InChI=1S/C18H22O5/c1-11-7-13(19-3)17(21-5)15(9-11)23-16-10-12(2)8-14(20-4)18(16)22-6/h7-10H,1-6H3
Calculated Properties
ALogP:
4.130 lipophilicity
TPSA:
46.15 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
5
Rotatable Bonds:
6
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.3333 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001691
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 | 18.2 μM | 10.1186/s13568-016-0272-2 AMB Express |
| Antifouling | LC50 | Balanus amphitrite cyprids | > 164.0 μM | 10.1186/s13568-016-0272-2 AMB Express |