SCS-C005042

arthone B

Pathway: Polyketides Superclass: 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

262.3 Da

Threshold ≤ 500

ALogP

0.84

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H14O5

Molecular Weight:

262.2610 Da

SMILES:

O=c1c2c(oc3cc(CO)cc(O)c13)CC[C@@H](O)C2

InChIKey:

                        FWLWIJFPSRGLGG-MRVPVSSYSA-N
                        
                    

InChI:

InChI=1S/C14H14O5/c15-6-7-3-10(17)13-12(4-7)19-11-2-1-8(16)5-9(11)14(13)18/h3-4,8,15-17H,1-2,5-6H2/t8-/m1/s1

Calculated Properties

ALogP:

0.841 lipophilicity

TPSA:

90.90 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.3571 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005042

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Xanthones

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD30268

Biological Activity Data

No bioactivity data available for this compound.

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