SCS-C000479
sulochrin
Pathway: Polyketides
Superclass: Aromatic polyketides
Class: Benzophenones
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/s10600-019-02732-5
· Chemistry of Natural Compounds
Drug-likeness (Lipinski Ro5)
Molecular Weight
332.3 Da
Threshold ≤ 500
ALogP
2.14
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C17H16O7
Molecular Weight:
332.3000 Da
SMILES:
COC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)cc(C)cc1O
InChIKey:
YJRLSCDUYLRBIZ-UHFFFAOYSA-N
InChI:
InChI=1S/C17H16O7/c1-8-4-11(19)15(12(20)5-8)16(21)14-10(17(22)24-3)6-9(18)7-13(14)23-2/h4-7,18-20H,1-3H3
Calculated Properties
ALogP:
2.138 lipophilicity
TPSA:
113.29 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
7
Rotatable Bonds:
4
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.1765 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000479
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Aromatic polyketides
NPClassifier Class:
Benzophenones
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 | V. anguillarum,Aeromonas salmonicida,P. aeruginosa | 15.06 μM | 10.1007/s10600-019-02732-5 Chemistry of Natural Compounds |