SCS-C005847
Eutypelide A
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Bisabolane sesquiterpenoids
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:
10.1016/j.phytochem.2024.114121
· Phytochemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
270.4 Da
Threshold ≤ 500
ALogP
2.35
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H26O4
Molecular Weight:
270.3690 Da
SMILES:
C=C(CCC(=O)O)[C@H]1C[C@@H](C(C)(C)O)CC[C@]1(C)O
InChIKey:
KDVGZIWVJNJAKG-ZOWXZIJZSA-N
InChI:
InChI=1S/C15H26O4/c1-10(5-6-13(16)17)12-9-11(14(2,3)18)7-8-15(12,4)19/h11-12,18-19H,1,5-9H2,2-4H3,(H,16,17)/t11-,12+,15-/m0/s1
Calculated Properties
ALogP:
2.346 lipophilicity
TPSA:
77.76 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
3
Rotatable Bonds:
5
Ring Count:
1
(0 aromatic)
Chiral Centers:
3
Fsp³:
0.8000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005847
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Bisabolane sesquiterpenoids
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 | inhibition | NO production inhibition | inhibition in LPS-stimulated BV2 microglia) | 10.1016/j.phytochem.2024.114121 Phytochemistry |