SCS-C004419

penicinoline

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

Chemical Structure

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Source Information

Penicillium sp. (soft coral-derived fungus)

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

South China Sea

DOI: 10.1016/j.bmcl.2010.04.043 · Bioorganic & Medicinal Chemistry Letters

Drug-likeness (Lipinski Ro5)

Molecular Weight

254.2 Da

Threshold ≤ 500

ALogP

2.22

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H10N2O3

Molecular Weight:

254.2450 Da

SMILES:

O=C(O)c1c(-c2ccc[nH]2)[nH]c2ccccc2c1=O

InChIKey:

                        DWKAQISLZUQZNU-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C14H10N2O3/c17-13-8-4-1-2-5-9(8)16-12(11(13)14(18)19)10-6-3-7-15-10/h1-7,15H,(H,16,17)(H,18,19)

Calculated Properties

ALogP:

2.221 lipophilicity

TPSA:

85.95 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (3 aromatic)

Chiral Centers:

Fsp³:

0.0000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004419

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Anthranilic acid alkaloids

NPClassifier Class:

Acridone alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD19873

Biological Activity Data

No bioactivity data available for this compound.

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