SCS-C006154

epicoccone B

Pathway: Polyketides Superclass: Cyclic polyketides Class: Phthalide derivatives

Chemical Structure

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Source Information

Mycosphaerella sp. (NA)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Mycosphaerellales Family Mycosphaerellaceae Genus Mycosphaerella Species Mycosphaerella sp.

South China Sea

DOI: 10.3390/md17080483 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

196.2 Da

Threshold ≤ 500

ALogP

0.78

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C9H8O5

Molecular Weight:

196.1580 Da

SMILES:

Cc1c(O)c(O)c(O)c2c1COC2=O

InChIKey:

                        IREYRQPUBOQACQ-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C9H8O5/c1-3-4-2-14-9(13)5(4)7(11)8(12)6(3)10/h10-12H,2H2,1H3

Calculated Properties

ALogP:

0.782 lipophilicity

TPSA:

86.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.2222 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006154

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Cyclic polyketides

NPClassifier Class:

Phthalide 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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