SCS-C004919

engyodontiumone B

Pathway: Polyketides Superclass: Xanthones Class: Methyl xanthones

Chemical Structure

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Source Information

Parengyodontium album (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Hypocreales Family Cordycipitaceae Genus Parengyodontium Species Parengyodontium album

South China Sea

DOI: 10.3390/md12125902 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

334.7 Da

Threshold ≤ 500

ALogP

2.58

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H11ClO6

Molecular Weight:

334.7110 Da

SMILES:

COC(=O)c1c(Cl)ccc2oc3cc(CO)cc(O)c3c(=O)c12

InChIKey:

                        KNEDCVBGQJYOCD-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C16H11ClO6/c1-22-16(21)12-8(17)2-3-10-14(12)15(20)13-9(19)4-7(6-18)5-11(13)23-10/h2-5,18-19H,6H2,1H3

Calculated Properties

ALogP:

2.584 lipophilicity

TPSA:

96.97 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-C004919

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: CMNPD24545

Biological Activity Data

No bioactivity data available for this compound.

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