SCS-C007720

L660282

Pathway: Fatty acids Superclass: Fatty Acids and Conjugates Class: Branched fatty acids | Hydroxy fatty acids

Chemical Structure

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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

342.4 Da

Threshold ≤ 500

ALogP

2.60

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H30O6

Molecular Weight:

342.4320 Da

SMILES:

CC(=C\C(=O)O)/C=C(\C)C[C@H](C)CCCC[C@H](O)[C@H](CO)C(=O)O

InChIKey:

                        QFZISQBFEIXWDM-UEKBGLNWSA-N
                        
                    

InChI:

InChI=1S/C18H30O6/c1-12(8-13(2)9-14(3)10-17(21)22)6-4-5-7-16(20)15(11-19)18(23)24/h9-10,12,15-16,19-20H,4-8,11H2,1-3H3,(H,21,22)(H,23,24)/b13-9+,14-10+/t12-,15+,16+/m1/s1

Calculated Properties

ALogP:

2.604 lipophilicity

TPSA:

115.06 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

0 (0 aromatic)

Chiral Centers:

Fsp³:

0.6667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007720

NPClassifier Pathway:

Fatty acids

NPClassifier Superclass:

Fatty Acids and Conjugates

NPClassifier Class:

Branched fatty acids Hydroxy fatty acids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

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

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