SCS-C001976

terprenin

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

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.

Download: SDF SMILES

Source Information

Aspergillus candidus SCSIO 41234 (Aspergillus)

Original source name: Aspergillus candidus SCSIO41234

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

Guangxi coast

DOI: 10.27806/d.cnki.gglyx.2025.000269 · CNKI Dissertation

Drug-likeness (Lipinski Ro5)

Molecular Weight

422.5 Da

Threshold ≤ 500

ALogP

5.50

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C25H26O6

Molecular Weight:

422.5000 Da

SMILES:

COc1cc(-c2ccc(O)cc2)c(OC)c(O)c1-c1ccc(OCC=C(C)C)c(O)c1

InChIKey:

                        XPNTUFZVLSDQBO-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C25H26O6/c1-15(2)11-12-31-21-10-7-17(13-20(21)27)23-22(29-3)14-19(25(30-4)24(23)28)16-5-8-18(26)9-6-16/h5-11,13-14,26-28H,12H2,1-4H3

Calculated Properties

ALogP:

5.500 lipophilicity

TPSA:

88.38 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (3 aromatic)

Chiral Centers:

Fsp³:

0.2000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001976

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
Antioxidant	inhibition_percent	DPPH radical	11.24 ± 0.42 %	10.27806/d.cnki.gglyx.2025.000269 CNKI Dissertation

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