SCS-C006850

methyl-penicinoline

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

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

Penicillium steckii SCSIO 41025 (Penicillium)

Original source name: Penicillium steckii SCSIO 41025 (Trichocomaceae)

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

South China Sea · 21.235 N, 110.451 E

DOI: 10.1016/j.phytochem.2021.112730 · Phytochemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

268.3 Da

Threshold ≤ 500

ALogP

2.31

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H12N2O3

Molecular Weight:

268.2720 Da

SMILES:

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

InChIKey:

                        JLCJALWTWUFLMZ-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C15H12N2O3/c1-20-15(19)12-13(11-7-4-8-16-11)17-10-6-3-2-5-9(10)14(12)18/h2-8,16H,1H3,(H,17,18)

Calculated Properties

ALogP:

2.310 lipophilicity

TPSA:

74.95 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (3 aromatic)

Chiral Centers:

Fsp³:

0.0667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006850

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

Biological Activity Data

No bioactivity data available for this compound.

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