SCS-C002055
aspergilsmin C
Pathway: Polyketides
Superclass: Miscellaneous polyketides
Class: Miscellaneous polyketides
Glycoside
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 giganteus NTU967
(Ulva lactuca)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus giganteus
South China Sea
DOI:
10.3390/md18060303
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
168.2 Da
Threshold ≤ 500
ALogP
0.36
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C8H8O4
Molecular Weight:
168.1500 Da
SMILES:
COC1OCC=C2OC(=O)C=C21
InChIKey:
VPGCSEQPAOOVGQ-UHFFFAOYSA-N
InChI:
InChI=1S/C8H8O4/c1-10-8-5-4-7(9)12-6(5)2-3-11-8/h2,4,8H,3H2,1H3
Calculated Properties
ALogP:
0.356 lipophilicity
TPSA:
44.76 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
4
Rotatable Bonds:
1
Ring Count:
2
(0 aromatic)
Chiral Centers:
1
Fsp³:
0.3750 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002055
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Miscellaneous polyketides
NPClassifier Class:
Miscellaneous polyketides
Glycoside:
Yes
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 |
|---|---|---|---|---|
| Antitumor | — | PC-3 cells | 7.3 μM | 10.3390/md18060303 Marine Drugs |