SCS-C001094

asterric acid derivative

Pathway: Polyketides Superclass: Diphenyl ethers (DPEs) Class: Fungal DPEs

Chemical Structure

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Source Information

Pleosporales sp. (mangrove endophytic fungus)

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

Beibu Gulf

DOI: 10.1080/14786419.2019.1598993 · Natural Product Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

348.3 Da

Threshold ≤ 500

ALogP

2.69

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H16O8

Molecular Weight:

348.3070 Da

SMILES:

COC(=O)c1cc(C)cc(O)c1Oc1cc(O)c(C(=O)O)c(OC)c1

InChIKey:

                        SSORNSVJWZFHCN-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C17H16O8/c1-8-4-10(17(22)24-3)15(12(19)5-8)25-9-6-11(18)14(16(20)21)13(7-9)23-2/h4-7,18-19H,1-3H3,(H,20,21)

Calculated Properties

ALogP:

2.692 lipophilicity

TPSA:

122.52 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.1765 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001094

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Diphenyl ethers (DPEs)

NPClassifier Class:

Fungal DPEs

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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