SCS-C007515

penicilliode B

Pathway: Polyketides

Chemical Structure

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Source Information

Penicillium sp. GGF16-1-2 (soft coral-derived fungus)

Original source name: Penicillium sp. GGF16-1-2 (isolated from starfish)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Penicillium Species Penicillium sp. GGF16-1-2

South China Sea

DOI: 10.1002/cbdv.201900052 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

194.2 Da

Threshold ≤ 500

ALogP

2.10

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C11H14O3

Molecular Weight:

194.2300 Da

SMILES:

CC(=O)C(C)c1cc(O)cc(O)c1C

InChIKey:

                        UUIXISAAAUBXCD-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C11H14O3/c1-6(8(3)12)10-4-9(13)5-11(14)7(10)2/h4-6,13-14H,1-3H3

Calculated Properties

ALogP:

2.099 lipophilicity

TPSA:

57.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.3636 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007515

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	inhibitory effect	eight pathogenic bacteria	none of the tested compounds showed inhibitory effects against the eight pathogenic bacteria at a concentration of 100 μg/mL.	10.1002/cbdv.201900052 Chemistry & Biodiversity

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