SCS-C001287
euroticin I
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
Eurotium sp. SCSIO F452
(gorgonian-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Eurotium
Species
NA
South China Sea
DOI:
10.3390/md19100543
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
280.4 Da
Threshold ≤ 500
ALogP
3.30
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:
C17H28O3
Molecular Weight:
280.4000 Da
SMILES:
CCCCCCC[C@@]1(O)CC(C=CC(C)(C)O)=CC1=O
InChIKey:
AFZOPUOXGZWJOY-QGZVFWFLSA-N
InChI:
InChI=1S/C17H28O3/c1-4-5-6-7-8-10-17(20)13-14(12-15(17)18)9-11-16(2,3)19/h9,11-12,19-20H,4-8,10,13H2,1-3H3/t17-/m1/s1
Calculated Properties
ALogP:
3.304 lipophilicity
TPSA:
57.53 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
3
Rotatable Bonds:
8
Ring Count:
1
(0 aromatic)
Chiral Centers:
1
Fsp³:
0.7059 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001287
NPClassifier Pathway:
N/A
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
No classification
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 | IC50 | SF-268 | 12.74 ± 0.46 μM | 10.3390/md19100543 Marine Drugs |
| Antitumor | IC50 | MCF-7 | 20.51 ± 1.54 μM | 10.3390/md19100543 Marine Drugs |
| Antitumor | IC50 | HepG2 | 19.88 ± 5.09 μM | 10.3390/md19100543 Marine Drugs |
| Antitumor | IC50 | A549 | 16.9 ± 0.92 μM | 10.3390/md19100543 Marine Drugs |