SCS-C000457

phomalichenone D

Pathway: Polyketides Superclass: Chromanes Class: Chromones

Chemical Structure

Loading 3D structure...

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

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

234.2 Da

Threshold ≤ 500

ALogP

2.38

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H14O4

Molecular Weight:

234.2500 Da

SMILES:

CCc1c(O)cc(OC)c2c(=O)cc(C)oc12

InChIKey:

                        SJWXOTQAVFEXNQ-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C13H14O4/c1-4-8-9(14)6-11(16-3)12-10(15)5-7(2)17-13(8)12/h5-6,14H,4H2,1-3H3

Calculated Properties

ALogP:

2.378 lipophilicity

TPSA:

59.67 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.3077 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000457

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Chromanes

NPClassifier Class:

Chromones

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

Back to Compounds