SCS-C000849

9-hydroxymicroperfuranone

Pathway: Shikimates and Phenylpropanoids Superclass: Diazotetronic acids and derivatives Class: Pulvinones Glycoside

Chemical Structure

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Source Information

Aspergillus nidulans SD-531 (deep-sea fungus)

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

South China Sea

DOI: 10.1007/s00343-020-0052-3 · Journal of Oceanology and Limnology

Drug-likeness (Lipinski Ro5)

Molecular Weight

282.3 Da

Threshold ≤ 500

ALogP

2.26

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H14O4

Molecular Weight:

282.2900 Da

SMILES:

O=C1OC(O)C(Cc2ccccc2)=C1c1ccc(O)cc1

InChIKey:

                        GKALINVEANUEGZ-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C17H14O4/c18-13-8-6-12(7-9-13)15-14(16(19)21-17(15)20)10-11-4-2-1-3-5-11/h1-9,16,18-19H,10H2

Calculated Properties

ALogP:

2.264 lipophilicity

TPSA:

66.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.1176 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000849

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Diazotetronic acids and derivatives

NPClassifier Class:

Pulvinones

Glycoside:

Yes

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
Antimicrobial	MIC	human/aquatic bacteria;plant pathogenic fungi	2.0–64.0 μg/mL	10.1007/s00343-020-0052-3 Journal of Oceanology and Limnology

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