SCS-C006558

carneusone B

Pathway: Polyketides Superclass: Xanthones Class: Methyl xanthones

Chemical Structure

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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

316.3 Da

Threshold ≤ 500

ALogP

2.37

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H12O7

Molecular Weight:

316.2650 Da

SMILES:

COc1cc(C(=O)O)c2c(=O)c3c(O)cc(C)cc3oc2c1O

InChIKey:

                        WETRVEGGDKMNQF-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C16H12O7/c1-6-3-8(17)12-9(4-6)23-15-11(14(12)19)7(16(20)21)5-10(22-2)13(15)18/h3-5,17-18H,1-2H3,(H,20,21)

Calculated Properties

ALogP:

2.373 lipophilicity

TPSA:

117.20 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-C006558

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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