SCS-C004871

arthone C

Pathway: Polyketides Superclass: Xanthones Class: Methyl xanthones

Chemical Structure

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Source Information

Arthrinium sp. (sponge-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Amphisphaeriales Family Apiosporaceae Genus Arthrinium Species NA

South China Sea

DOI: 10.3390/molecules23081982 · Molecules

Drug-likeness (Lipinski Ro5)

Molecular Weight

332.3 Da

Threshold ≤ 500

ALogP

1.34

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H12O8

Molecular Weight:

332.2640 Da

SMILES:

COC(=O)c1c(O)c(O)cc2oc3cc(CO)cc(O)c3c(=O)c12

InChIKey:

                        MMJCUOJBTFCNHB-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C16H12O8/c1-23-16(22)13-12-10(4-8(19)14(13)20)24-9-3-6(5-17)2-7(18)11(9)15(12)21/h2-4,17-20H,5H2,1H3

Calculated Properties

ALogP:

1.342 lipophilicity

TPSA:

137.43 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (3 aromatic)

Chiral Centers:

Fsp³:

0.1250 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004871

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Xanthones

NPClassifier Class:

Methyl xanthones

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD30269

Biological Activity Data

No bioactivity data available for this compound.

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