SCS-C002127

Penicopeptide E

Pathway: Alkaloids Superclass: Anthranilic acid alkaloids Class: Quinazoline alkaloids

Chemical Structure

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Source Information

Penicillium sp. SCSIO 41035 (soft coral-derived fungus)

Original source name: Penicillium sp. SCSIO41035

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Penicillium Species NA

Zhongsha Islands

DOI: 10.3390/md23100377 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

360.1 Da

Threshold ≤ 500

ALogP

0.98

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H16N4O3

Molecular Weight:

360.1200 Da

SMILES:

O=C1N[C@]2(O)c3nc4ccccc4c(=O)n3[C@@H]1C[C@]21CNc2ccccc21

InChIKey:

                        WPCUOYMAOBGMNP-YSGRDPCXSA-N
                        
                    

InChI:

InChI=1S/C20H16N4O3/c25-16-15-9-19(10-21-14-8-4-2-6-12(14)19)20(27,23-16)18-22-13-7-3-1-5-11(13)17(26)24(15)18/h1-8,15,21,27H,9-10H2,(H,23,25)/t15-,19-,20+/m1/s1

Calculated Properties

ALogP:

0.980 lipophilicity

TPSA:

96.25 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

7 (3 aromatic)

Chiral Centers:

Fsp³:

0.2500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002127

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Anthranilic acid alkaloids

NPClassifier Class:

Quinazoline alkaloids

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
Antiviral	inhibition_percent	Neuraminidase	74.01 ± 1.32 %	10.3390/md23100377 Marine Drugs

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