SCS-C006848

1,2,3,11b-tetrahydroquinolactacide

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

Chemical Structure

Structure of 1,2,3,11b-tetrahydroquinolactacide

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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

240.3 Da

Threshold ≤ 500

ALogP

1.75

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H12N2O2

Molecular Weight:

240.2620 Da

SMILES:

O=C1C2CCCN1c1c2[nH]c2ccccc2c1=O

InChIKey:

                        LMYYICKHMMLASZ-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C14H12N2O2/c17-13-8-4-1-2-6-10(8)15-11-9-5-3-7-16(12(11)13)14(9)18/h1-2,4,6,9H,3,5,7H2,(H,15,17)

Calculated Properties

ALogP:

1.752 lipophilicity

TPSA:

53.17 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (2 aromatic)

Chiral Centers:

Fsp³:

0.2857 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006848

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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