SCS-C006584

asperpentenone E

Pathway: Polyketides Superclass: Cyclic polyketides Class: 4-pyrone derivatives

Chemical Structure

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Source Information

Aspergillus austwickii SCSIO 41227 (NA)

Original source name: Aspergillus austwickii SCSIO41227 | Aspergillus austwickii

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

South China Sea

DOI: 10.3390/md21110567 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

170.2 Da

Threshold ≤ 500

ALogP

0.40

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C8H10O4

Molecular Weight:

170.1640 Da

SMILES:

CCc1oc(CO)cc(=O)c1O

InChIKey:

                        FIXXNEICIXFOID-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C8H10O4/c1-2-7-8(11)6(10)3-5(4-9)12-7/h3,9,11H,2,4H2,1H3

Calculated Properties

ALogP:

0.400 lipophilicity

TPSA:

70.67 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.3750 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006584

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Cyclic polyketides

NPClassifier Class:

4-pyrone derivatives

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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