SCS-C006951

pyrrole-ε-lactam 8

Pathway: Alkaloids Superclass: Proline 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.

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Source Information

Phakellia fusca (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Axinellida Family Axinellidae Genus Phakellia Species Phakellia fusca

South China Sea

DOI: 10.1016/j.phytochem.2024.114250 · Phytochemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

206.2 Da

Threshold ≤ 500

ALogP

0.31

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C10H10N2O3

Molecular Weight:

206.2010 Da

SMILES:

COC(=O)C1=CCNC(=O)c2[nH]ccc21

InChIKey:

                        OPZDURPNRMJIKL-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C10H10N2O3/c1-15-10(14)7-3-5-12-9(13)8-6(7)2-4-11-8/h2-4,11H,5H2,1H3,(H,12,13)

Calculated Properties

ALogP:

0.315 lipophilicity

TPSA:

71.19 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.2000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006951

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Proline alkaloids

NPClassifier Class:

N/A

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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