SCS-C003292

(4S)-4-(2-methylpropyl)-3-oxo-1,4-dihydropyrrolo[2,1-c][1,4]oxazine-6-carbaldehyde

Pathway: Alkaloids

Chemical Structure

Structure of (4S)-4-(2-methylpropyl)-3-oxo-1,4-dihydropyrrolo[2,1-c][1,4]oxazine-6-carbaldehyde

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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

Jishengella endophytica (NA)

Kingdom Bacillati Phylum Actinomycetota Class Actinomycetes Order Micromonosporales Family Micromonosporaceae Genus Jishengella Species Jishengella endophytica

Hainan Island

DOI: 10.3390/md12010477 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

221.3 Da

Threshold ≤ 500

ALogP

1.94

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H15NO3

Molecular Weight:

221.2560 Da

SMILES:

CC(C)C[C@H]1C(=O)OCc2ccc(C=O)n21

InChIKey:

                        JIDALDBSXBQUJI-NSHDSACASA-N
                        
                    

InChI:

InChI=1S/C12H15NO3/c1-8(2)5-11-12(15)16-7-10-4-3-9(6-14)13(10)11/h3-4,6,8,11H,5,7H2,1-2H3/t11-/m0/s1

Calculated Properties

ALogP:

1.945 lipophilicity

TPSA:

48.30 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.5000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003292

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD24520

Biological Activity Data

No bioactivity data available for this compound.

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