SCS-C007715
tritirachdioic A
Pathway: Fatty acids
Superclass: Fatty Acids and Conjugates
Class: Hydroxy fatty acids
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Tritirachium sp. SCSIO 41037
(NA)
Original source name: Tritirachium sp. SCSIO 41037 (isolated from soft coral Scleronephthya pustulosa BH5)
Kingdom
Fungi
Phylum
Basidiomycota
Class
Tritirachiomycetes
Order
Tritirachiales
Family
Tritirachiaceae
Genus
Tritirachium
Species
Tritirachium sp.
South China Sea
DOI:
10.1002/cbdv.202503483
· Chemistry & Biodiversity
Drug-likeness (Lipinski Ro5)
Molecular Weight
358.4 Da
Threshold ≤ 500
ALogP
1.57
Threshold ≤ 5
H-Bond Donors
5
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C18H30O7
Molecular Weight:
358.4310 Da
SMILES:
CC(=C\C(=O)O)/C=C(\C)[C@H](O)[C@H](C)CCCC[C@H](O)[C@H](CO)C(=O)O
InChIKey:
PLRVRZONGVDWSM-UEMLJWBZSA-N
InChI:
InChI=1S/C18H30O7/c1-11(9-16(21)22)8-13(3)17(23)12(2)6-4-5-7-15(20)14(10-19)18(24)25/h8-9,12,14-15,17,19-20,23H,4-7,10H2,1-3H3,(H,21,22)(H,24,25)/b11-9+,13-8+/t12-,14+,15+,17-/m1/s1
Calculated Properties
ALogP:
1.575 lipophilicity
TPSA:
135.29 Ų polar surface area
H-Bond Donors:
5
H-Bond Acceptors:
5
Rotatable Bonds:
12
Ring Count:
0
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.6667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007715
NPClassifier Pathway:
Fatty acids
NPClassifier Superclass:
Fatty Acids and Conjugates
NPClassifier Class:
Hydroxy fatty acids
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 |
|---|---|---|---|---|
| Antioxidant | — | DPPH radical scavenging assay | All compounds were subjected to comprehensive testing for antioxidant activity and acetylcholinesterase inhibitory activity. Unfortunately, none of the compounds demonstrated significant activity at 50 μg/mL. | 10.1002/cbdv.202503483 Chemistry & Biodiversity |
| Enzyme inhibition | — | acetylcholinesterase (AChE) | All compounds were subjected to comprehensive testing for antioxidant activity and acetylcholinesterase inhibitory activity. Unfortunately, none of the compounds demonstrated significant activity at 50 μg/mL. | 10.1002/cbdv.202503483 Chemistry & Biodiversity |