SCS-C007716
tritirachdioic B
Pathway: Fatty acids | Polyketides
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
400.5 Da
Threshold ≤ 500
ALogP
2.15
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H32O8
Molecular Weight:
400.4680 Da
SMILES:
CC(=O)OC[C@H](C(=O)O)[C@@H](O)CCCC[C@@H](C)[C@@H](O)/C(C)=C/C(C)=C/C(=O)O
InChIKey:
DUWPWQQEACYEGS-OKRLZICWSA-N
InChI:
InChI=1S/C20H32O8/c1-12(10-18(23)24)9-14(3)19(25)13(2)7-5-6-8-17(22)16(20(26)27)11-28-15(4)21/h9-10,13,16-17,19,22,25H,5-8,11H2,1-4H3,(H,23,24)(H,26,27)/b12-10+,14-9+/t13-,16+,17+,19-/m1/s1
Calculated Properties
ALogP:
2.146 lipophilicity
TPSA:
141.36 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
6
Rotatable Bonds:
13
Ring Count:
0
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.6500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007716
NPClassifier Pathway:
Fatty acids
Polyketides
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 |