SCS-C007510

acropyrone

Pathway: Polyketides Superclass: Cyclic polyketides Class: 2-pyrone derivatives

Chemical Structure

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Download: SDF SMILES

Source Information

Colletotrichum tropicale SCSIO 41022, endophytic from Kandelia candel (NA)

Original source name: Colletotrichum tropicale (strain SCSIO 41022, endophytic from Kandelia candel)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Glomerellales Family Glomerellaceae Genus Colletotrichum Species Colletotrichum tropicale

South China Sea

DOI: 10.1002/cbdv.201900040 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

224.2 Da

Threshold ≤ 500

ALogP

1.44

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C11H12O5

Molecular Weight:

224.2120 Da

SMILES:

COc1cc(/C(C)=C/C(=O)O)oc(=O)c1C

InChIKey:

                        OJWKRUWDYCFIHI-GQCTYLIASA-N
                        
                    

InChI:

InChI=1S/C11H12O5/c1-6(4-10(12)13)8-5-9(15-3)7(2)11(14)16-8/h4-5H,1-3H3,(H,12,13)/b6-4+

Calculated Properties

ALogP:

1.445 lipophilicity

TPSA:

76.74 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.2727 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007510

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Cyclic polyketides

NPClassifier Class:

2-pyrone derivatives

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
Antitumor	—	K562; A549; HL-60; MCF-7; BGC823; HeLa	While none of compounds 1, 2, and 4 exhibited cytotoxicity	10.1002/cbdv.201900040 Chemistry & Biodiversity

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