SCS-C003208

asperphenone C

Pathway: Polyketides

Chemical Structure

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Source Information

Aspergillus sp. (coral-derived fungus)

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

Hainan Island

DOI: 10.3390/md16020045 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

280.3 Da

Threshold ≤ 500

ALogP

1.50

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H16O6

Molecular Weight:

280.2760 Da

SMILES:

COC(=O)C(/C=C/c1c(O)ccc(C(C)=O)c1O)OC

InChIKey:

                        YSDOMPJCIZPLIH-FNORWQNLSA-N
                        
                    

InChI:

InChI=1S/C14H16O6/c1-8(15)9-4-6-11(16)10(13(9)17)5-7-12(19-2)14(18)20-3/h4-7,12,16-17H,1-3H3/b7-5+

Calculated Properties

ALogP:

1.502 lipophilicity

TPSA:

93.06 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.2857 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003208

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD30852

Biological Activity Data

No bioactivity data available for this compound.

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