SCS-C002441

fischexanthone

Pathway: Polyketides Superclass: Xanthones Class: Methyl xanthones

Chemical Structure

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Download: SDF SMILES

Source Information

Acremonium sp. SCSIO 41216 (sponge-associated fungus)

Original source name: Acremonium sp. SCSIO41216

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Hypocreales Family Bionectriaceae Genus Acremonium Species NA

Qilianyu · 16°55′10.0″N, 112°20′5.5″E

Journal of Tropical Oceanography, 2020. DOI: 10.11978/2020103.

Drug-likeness (Lipinski Ro5)

Molecular Weight

316.3 Da

Threshold ≤ 500

ALogP

1.64

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H12O7

Molecular Weight:

316.2600 Da

SMILES:

COC(=O)c1ccc2c(=O)c3c(O)cc(CO)cc3oc2c1O

InChIKey:

                        DZMVLCHQYDIVOB-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C16H12O7/c1-22-16(21)9-3-2-8-13(19)12-10(18)4-7(6-17)5-11(12)23-15(8)14(9)20/h2-5,17-18,20H,6H2,1H3

Calculated Properties

ALogP:

1.636 lipophilicity

TPSA:

117.20 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (3 aromatic)

Chiral Centers:

Fsp³:

0.1250 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002441

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Xanthones

NPClassifier Class:

Methyl xanthones

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
Antifungal	—	Fusarium graminearum	474.68 μM	—

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