SCS-C000847
asperoxide A
Pathway: Terpenoids
Superclass: Monoterpenoids
Class: Acyclic monoterpenoids
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 nidulans SD-531
(deep-sea fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus nidulans
South China Sea
DOI:
10.1007/s00343-020-0052-3
· Journal of Oceanology and Limnology
Drug-likeness (Lipinski Ro5)
Molecular Weight
234.3 Da
Threshold ≤ 500
ALogP
2.04
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C12H26O4
Molecular Weight:
234.3360 Da
SMILES:
CC(C)(O)CCC(C)(C)OOC(C)(C)CO
InChIKey:
LYGWPQKQGHYYDM-UHFFFAOYSA-N
InChI:
InChI=1S/C12H26O4/c1-10(2,14)7-8-11(3,4)15-16-12(5,6)9-13/h13-14H,7-9H2,1-6H3
Calculated Properties
ALogP:
2.035 lipophilicity
TPSA:
58.92 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
7
Ring Count:
0
(0 aromatic)
Chiral Centers:
0
Fsp³:
1.0000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000847
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Monoterpenoids
NPClassifier Class:
Acyclic monoterpenoids
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 |
|---|---|---|---|---|
| Antimicrobial | MIC | human/aquatic bacteria;plant pathogenic fungi | 2.0–64.0 μg/mL | 10.1007/s00343-020-0052-3 Journal of Oceanology and Limnology |