SCS-C006563

calyxanthone

Pathway: Polyketides Superclass: Xanthones Class: Methyl xanthones

Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Aspergillus carneus GXIMD00543 (NA)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Aspergillus Species Aspergillus carneus

South China Sea

DOI: 10.3390/md22020063 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

286.2 Da

Threshold ≤ 500

ALogP

2.36

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H10O6

Molecular Weight:

286.2390 Da

SMILES:

Cc1cc(O)c2c(=O)c3c(C(=O)O)cc(O)cc3oc2c1

InChIKey:

                        XSPSQSXYKJASKD-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C15H10O6/c1-6-2-9(17)13-10(3-6)21-11-5-7(16)4-8(15(19)20)12(11)14(13)18/h2-5,16-17H,1H3,(H,19,20)

Calculated Properties

ALogP:

2.364 lipophilicity

TPSA:

107.97 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (3 aromatic)

Chiral Centers:

Fsp³:

0.0667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006563

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

Biological Activity Data

No bioactivity data available for this compound.

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