SCS-C006623
tricholixin D
Pathway: Polyketides
Superclass: Miscellaneous polyketides
Class: Miscellaneous polyketides
Glycoside
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
256.3 Da
Threshold ≤ 500
ALogP
1.77
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C14H24O4
Molecular Weight:
256.3420 Da
SMILES:
C/C=C/CC[C@@]1(OC)O[C@@H]([C@H](O)/C=C/C)C[C@@H]1O
InChIKey:
XRAXWSCYOUBZEZ-FXBSSMSLSA-N
InChI:
InChI=1S/C14H24O4/c1-4-6-7-9-14(17-3)13(16)10-12(18-14)11(15)8-5-2/h4-6,8,11-13,15-16H,7,9-10H2,1-3H3/b6-4+,8-5+/t11-,12-,13+,14-/m1/s1
Calculated Properties
ALogP:
1.772 lipophilicity
TPSA:
58.92 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
6
Ring Count:
1
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.7143 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006623
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Miscellaneous polyketides
NPClassifier Class:
Miscellaneous polyketides
Glycoside:
Yes
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 |