SCS-C004434

coniochaetone K

Pathway: Polyketides Superclass: Xanthones

Chemical Structure

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Source Information

Penicillium oxalicum (deep-sea fungus)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Penicillium Species Penicillium oxalicum

South China Sea

DOI: 10.1246/cl.140138 · Chem. Lett

Drug-likeness (Lipinski Ro5)

Molecular Weight

248.2 Da

Threshold ≤ 500

ALogP

1.28

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H12O5

Molecular Weight:

248.2340 Da

SMILES:

Cc1cc(O)c2c(=O)c3c(oc2c1)[C@H](O)C[C@@H]3O

InChIKey:

                        QLQRHWHIJOAONW-JGVFFNPUSA-N
                        
                    

InChI:

InChI=1S/C13H12O5/c1-5-2-6(14)10-9(3-5)18-13-8(16)4-7(15)11(13)12(10)17/h2-3,7-8,14-16H,4H2,1H3/t7-,8+/m0/s1

Calculated Properties

ALogP:

1.278 lipophilicity

TPSA:

90.90 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.3077 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004434

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: CMNPD24763

Biological Activity Data

No bioactivity data available for this compound.

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