SCS-C007722

(2E,5E)-3,5,7-trimethylocta-2,5-dienedioic acid

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

Chemical Structure

Structure of (2E,5E)-3,5,7-trimethylocta-2,5-dienedioic acid

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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.

Download: SDF SMILES

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

254.3 Da

Threshold ≤ 500

ALogP

3.10

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H22O4

Molecular Weight:

254.3260 Da

SMILES:

CC(=C\C(=O)O)/C=C(\C)CC(C)CC(C)C(=O)O

InChIKey:

                        JUJDVBLIUVVPAM-DNLSTQPZSA-N
                        
                    

InChI:

InChI=1S/C14H22O4/c1-9(6-11(3)8-13(15)16)5-10(2)7-12(4)14(17)18/h6,8,10,12H,5,7H2,1-4H3,(H,15,16)(H,17,18)/b9-6+,11-8+

Calculated Properties

ALogP:

3.101 lipophilicity

TPSA:

74.60 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

0 (0 aromatic)

Chiral Centers:

Fsp³:

0.5714 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007722

NPClassifier Pathway:

Fatty acids

NPClassifier Superclass:

Fatty Acids and Conjugates

NPClassifier Class:

Branched 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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