SCS-C006624
tricholixin E
Pathway: Fatty acids | Polyketides
Superclass: Fatty acyls
Class: Fatty alcohols
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
224.3 Da
Threshold ≤ 500
ALogP
1.77
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:
C13H20O3
Molecular Weight:
224.3000 Da
SMILES:
C/C=C/CC[C@@H](O)[C@H](O)/C=C/C=C/C(C)=O
InChIKey:
ZVLNITYDPHDCNI-ROHLOILNSA-N
InChI:
InChI=1S/C13H20O3/c1-3-4-5-9-12(15)13(16)10-7-6-8-11(2)14/h3-4,6-8,10,12-13,15-16H,5,9H2,1-2H3/b4-3+,8-6+,10-7+/t12-,13-/m1/s1
Calculated Properties
ALogP:
1.766 lipophilicity
TPSA:
57.53 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
3
Rotatable Bonds:
7
Ring Count:
0
(0 aromatic)
Chiral Centers:
2
Fsp³:
0.4615 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006624
NPClassifier Pathway:
Fatty acids
Polyketides
NPClassifier Superclass:
Fatty acyls
NPClassifier Class:
Fatty alcohols
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 |
|---|---|---|---|---|
| Toxicity | inhibition rate | Artemia salina | < 24.0 % | 10.3390/molecules28176220 Molecules |