SCS-C001973

regiolone

Pathway: Polyketides Superclass: Naphthalenes Class: Naphthalenones | Naphthoquinones

Chemical Structure

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Download: SDF SMILES

Source Information

Hortaea werneckii SCSIO 41233 (Hortaea)

Original source name: Hortaea werneckii SCSIO41233

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Mycosphaerellales Family Teratosphaeriaceae Genus Hortaea Species Hortaea werneckii

Guangxi coast

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

Pestalotiopsis sp. (coral-associated fungus)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Amphisphaeriales Family Sporocadaceae Genus Pestalotiopsis Species NA

South China Sea

DOI: 10.3390/md20110711 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

178.2 Da

Threshold ≤ 500

ALogP

1.40

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C10H10O3

Molecular Weight:

178.1800 Da

SMILES:

O=C1CC[C@@H](O)c2cccc(O)c21

InChIKey:

                        ZXYYTDCENDYKBR-SSDOTTSWSA-N
                        
                    

InChI:

InChI=1S/C10H10O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-3,7,11-12H,4-5H2/t7-/m1/s1

Calculated Properties

ALogP:

1.402 lipophilicity

TPSA:

57.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.3000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001973

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Naphthalenes

NPClassifier Class:

Naphthalenones Naphthoquinones

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	inhibition_percent	acetylcholinesterase (AChE)	38.08 ± 0.65 %	10.27806/d.cnki.gglyx.2025.000269 CNKI Dissertation
Anti-inflammatory	NO production inhibition	inducible NO oxidase (iNOS)	> 100.0 μM	10.3390/md20110711 Marine Drugs

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