SCS-C006589

phomaligol A

Pathway: Polyketides Superclass: Cyclic polyketides Class: Simple cyclic polyketides

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

284.3 Da

Threshold ≤ 500

ALogP

0.77

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H20O6

Molecular Weight:

284.3080 Da

SMILES:

CC[C@H](C)C(=O)O[C@]1(C)C(=O)C=C(OC)[C@@](C)(O)C1=O

InChIKey:

                        DWJRXSZPSOQYDZ-MCCGJVOXSA-N
                        
                    

InChI:

InChI=1S/C14H20O6/c1-6-8(2)11(16)20-14(4)9(15)7-10(19-5)13(3,18)12(14)17/h7-8,18H,6H2,1-5H3/t8-,13+,14+/m0/s1

Calculated Properties

ALogP:

0.767 lipophilicity

TPSA:

89.90 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6429 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006589

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Cyclic polyketides

NPClassifier Class:

Simple cyclic polyketides

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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