SCS-C000455

phomalichenone H

Pathway: Polyketides

Chemical Structure

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Source Information

Parengyodontium album SCSIO 40430 (NA)

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

South China Sea

DOI: 10.1039/d1ob00869b · Organic & Biomolecular Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

252.3 Da

Threshold ≤ 500

ALogP

1.29

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H16O5

Molecular Weight:

252.2660 Da

SMILES:

COc1cc2c(c(O)c1C(=O)C[C@@H](C)O)CCO2

InChIKey:

                        WOQVYXPFUSIEKC-SSDOTTSWSA-N
                        
                    

InChI:

InChI=1S/C13H16O5/c1-7(14)5-9(15)12-11(17-2)6-10-8(13(12)16)3-4-18-10/h6-7,14,16H,3-5H2,1-2H3/t7-/m1/s1

Calculated Properties

ALogP:

1.289 lipophilicity

TPSA:

75.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.4615 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000455

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Antibacterial	MIC	MRSA shhs-A1	32.0–64.0 μg/mL	10.1039/d1ob00869b Organic & Biomolecular Chemistry

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