SCS-C007762

2-quinolone

Pathway: Alkaloids Superclass: Tryptophan alkaloids | Anthranilic acid alkaloids Class: Quinoline alkaloids

Chemical Structure

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Source Information

Penicillium steckii (Penicillium)

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: 10.1002/cbdv.202501797 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

145.2 Da

Threshold ≤ 500

ALogP

1.53

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C9H7NO

Molecular Weight:

145.1610 Da

SMILES:

O=c1ccc2ccccc2[nH]1

InChIKey:

                        LISFMEBWQUVKPJ-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)

Calculated Properties

ALogP:

1.528 lipophilicity

TPSA:

32.86 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.0000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007762

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Tryptophan alkaloids Anthranilic acid alkaloids

NPClassifier Class:

Quinoline 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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