SCS-C001611

terphyl diacid

Pathway: Polyketides

Chemical Structure

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Source Information

Aspergillus sp. SCSIO 41315 (coral-derived fungus)

Original source name: Aspergillus sp. SCSIO41315

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Aspergillus Species NA

Weizhou Island

DOI: 10.1016/j.bioorg.2023.106357 · Bioorganic Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

434.4 Da

Threshold ≤ 500

ALogP

0.98

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H18O11

Molecular Weight:

434.3530 Da

SMILES:

COc1cc(C2=CC(=O)OC2CC(=O)O)c(OC)c(O)c1C1=CC(=O)OC1CC(=O)O

InChIKey:

                        OPKHAPZHSISLKL-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C20H18O11/c1-28-13-3-9(8-4-16(25)30-11(8)6-14(21)22)20(29-2)19(27)18(13)10-5-17(26)31-12(10)7-15(23)24/h3-5,11-12,27H,6-7H2,1-2H3,(H,21,22)(H,23,24)

Calculated Properties

ALogP:

0.976 lipophilicity

TPSA:

165.89 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.3000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001611

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

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
Antiviral	IC50	Neuraminidase	3.24 ± 0.05 μM	10.1016/j.bioorg.2023.106357 Bioorganic Chemistry
Antiviral	IC50	Neuraminidase	3.9 ± 0.37 μM	10.1016/j.bioorg.2023.106357 Bioorganic Chemistry

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