SCS-C006620
tricholixin A
Pathway: Polyketides
Superclass: Cyclic polyketides
Class: Furans
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
Trichoderma lixii
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Hypocreales
Family
Hypocreaceae
Genus
Trichoderma
Species
Trichoderma lixii
South China Sea
· -1217 m
DOI:
10.3390/molecules28176220
· Molecules
Drug-likeness (Lipinski Ro5)
Molecular Weight
238.3 Da
Threshold ≤ 500
ALogP
1.54
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C13H18O4
Molecular Weight:
238.2830 Da
SMILES:
CC(=O)CC/C=C/C1=C(C[C@H](C)O)C(=O)OC1
InChIKey:
PZABGTKMGYESPG-RWCYGVJQSA-N
InChI:
InChI=1S/C13H18O4/c1-9(14)5-3-4-6-11-8-17-13(16)12(11)7-10(2)15/h4,6,10,15H,3,5,7-8H2,1-2H3/b6-4+/t10-/m0/s1
Calculated Properties
ALogP:
1.536 lipophilicity
TPSA:
63.60 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
6
Ring Count:
1
(0 aromatic)
Chiral Centers:
1
Fsp³:
0.5385 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006620
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Cyclic polyketides
NPClassifier Class:
Furans
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 |
|---|---|---|---|---|
| Antifungal | MIC | Fusarium graminearum ACCC39334 | 25.0 μg/mL | 10.3390/molecules28176220 Molecules |
| Toxicity | inhibition rate | Artemia salina | < 24.0 % | 10.3390/molecules28176220 Molecules |