SCS-C007947

talaroterphenyl C

Pathway: Shikimates and Phenylpropanoids Superclass: Terphenyls Class: p-Terphenyls

Chemical Structure

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Download: SDF SMILES

Source Information

Talaromyces sp. SCSIO 41412 (soft coral-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Trichocomaceae Genus Talaromyces Species NA

South China Sea

DOI: 10.1021/acs.jnatprod.4c00422 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

338.4 Da

Threshold ≤ 500

ALogP

4.15

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H18O5

Molecular Weight:

338.3590 Da

SMILES:

COc1c(O)c(-c2ccccc2)c(O)c(OC)c1-c1ccc(O)cc1

InChIKey:

                        GYVNZGZAPKGFNA-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C20H18O5/c1-24-19-16(13-8-10-14(21)11-9-13)20(25-2)18(23)15(17(19)22)12-6-4-3-5-7-12/h3-11,21-23H,1-2H3

Calculated Properties

ALogP:

4.155 lipophilicity

TPSA:

79.15 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (3 aromatic)

Chiral Centers:

Fsp³:

0.1000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007947

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Terphenyls

NPClassifier Class:

p-Terphenyls

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
Enzyme inhibition	IC50	phosphodiesterase 4 (PDE4)	— Structured numeric value is not available in this record; see the primary reference.	10.1021/acs.jnatprod.4c00422 Journal of Natural Products

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