SCS-C000461

phomalichenone B

Pathway: Polyketides Superclass: Phloroglucinols Class: Acyl phloroglucinols

Chemical Structure

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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)

Original source name: Parengyodontium album sp. SCSIO 40430

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

270.3 Da

Threshold ≤ 500

ALogP

0.60

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H18O6

Molecular Weight:

270.2800 Da

SMILES:

COc1cc(O)c(CCO)c(O)c1C(=O)CCCO

InChIKey:

                        HLOMDEKOWLNBOC-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C13H18O6/c1-19-11-7-10(17)8(4-6-15)13(18)12(11)9(16)3-2-5-14/h7,14-15,17-18H,2-6H2,1H3

Calculated Properties

ALogP:

0.596 lipophilicity

TPSA:

107.22 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.4615 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000461

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Phloroglucinols

NPClassifier Class:

Acyl phloroglucinols

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	64.0 μg/mL	10.1039/d1ob00869b Organic & Biomolecular Chemistry
Antimycobacterial	MIC	Mycobacterium tuberculosis H37Ra	64.0 μg/mL	10.1039/d1ob00869b Organic & Biomolecular Chemistry

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