SCS-C005783
Spiroeutypetide B
Pathway: Polyketides
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
Eutypella sp. F0219
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Xylariales
Family
Diatrypaceae
Genus
Eutypella
Species
NA
South China Sea
· -75m
· 114.6609°E, 21.5942°N
DOI:
10.1021/acs.jnatprod.6c00095
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
292.3 Da
Threshold ≤ 500
ALogP
1.04
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C16H20O5
Molecular Weight:
292.3310 Da
SMILES:
C[C@@H]1C=C[C@H]2C(=O)O[C@H]([C@@H](C)O)[C@H]2C12C(=O)CCCC2=O
InChIKey:
HITHJRGGMFZCCO-FDACTJFASA-N
InChI:
InChI=1S/C16H20O5/c1-8-6-7-10-13(14(9(2)17)21-15(10)20)16(8)11(18)4-3-5-12(16)19/h6-10,13-14,17H,3-5H2,1-2H3/t8-,9-,10-,13+,14-/m1/s1
Calculated Properties
ALogP:
1.039 lipophilicity
TPSA:
80.67 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
5
Rotatable Bonds:
1
Ring Count:
3
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.6875 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005783
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
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 |
|---|---|---|---|---|
| Anti-inflammatory | — | NO production in LPS-activated BV2 microglial cells | Inhibitory effect on NO production in LPS-activated BV2 microglial cells | 10.1021/acs.jnatprod.6c00095 Journal of Natural Products |