SCS-C001533
Diorcinol
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
· deep sea
DOI:
10.1002/cbdv.202502248
· Chemistry & Biodiversity
Aspergillus versicolor SCSIO 41017
(coral-associated fungus)
Original source name: Aspergillus versicolor SCSIO 41017; Callyspongia sp. (sponge)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus versicolor
Xuwen
DOI:
10.1039/c9ob00110g
· Organic & Biomolecular Chemistry
Callyspongia sp.
(NA)
Original source name: Aspergillus versicolor SCSIO 41017; Callyspongia sp. (sponge)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Haplosclerida
Family
Callyspongiidae
Genus
Callyspongia
Species
NA
Xuwen
DOI:
10.1039/c9ob00110g
· Organic & Biomolecular Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
230.3 Da
Threshold ≤ 500
ALogP
3.51
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C14H14O3
Molecular Weight:
230.2600 Da
SMILES:
Cc1cc(O)cc(Oc2cc(C)cc(O)c2)c1
InChIKey:
SPCJQQBYWVGMQG-UHFFFAOYSA-N
InChI:
InChI=1S/C14H14O3/c1-9-3-11(15)7-13(5-9)17-14-6-10(2)4-12(16)8-14/h3-8,15-16H,1-2H3
Calculated Properties
ALogP:
3.507 lipophilicity
TPSA:
49.69 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
3
Rotatable Bonds:
2
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.1429 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001533
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 | methicillin-resistant Staphylococcus aureus (MRSA) | 4.13 μg/mL | 10.1002/cbdv.202502248 Chemistry & Biodiversity |