SCS-C002148

Microsphaeonone D

Pathway: Polyketides Superclass: Chromanes Class: Chromones

Chemical Structure

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Source Information

Microsphaeropsis sp. RA10-14 (endophytic fungus)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Pleosporales Family Didymellaceae Genus Microsphaeropsis Species NA

Weizhou Island · 21.03°N, 109.07°E (approx.)

2015.

Drug-likeness (Lipinski Ro5)

Molecular Weight

232.0 Da

Threshold ≤ 500

ALogP

2.40

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H12O4

Molecular Weight:

232.0000 Da

SMILES:

CCC(=O)c1cc(=O)c2cc(C)cc(O)c2o1

InChIKey:

                        OLJOWPMLCCMXLU-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C13H12O4/c1-3-9(14)12-6-10(15)8-4-7(2)5-11(16)13(8)17-12/h4-6,16H,3H2,1-2H3

Calculated Properties

ALogP:

2.400 lipophilicity

TPSA:

67.51 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.2308 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002148

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Chromanes

NPClassifier Class:

Chromones

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
Antibacterial	MIC	multiple bacteria strains	selective MIC values against multiple bacteria strains (see Table 1-7)	—

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