SCS-C008406

cyclo(Gly-Phe)

Pathway: Alkaloids | Amino acids and Peptides Superclass: Peptide alkaloids | Small peptides Class: Dipeptides | Simple diketopiperazine alkaloids

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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

Fungi sp. ZZF42 (NA)

Original source name: mangrove endophytic fungus ZZF42

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Botryosphaeriales Family Botryosphaeriaceae Genus Lasiodiplodia Species NA

South China Sea

Year: 2008

Drug-likeness (Lipinski Ro5)

Molecular Weight

204.2 Da

Threshold ≤ 500

ALogP

-0.16

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C11H12N2O2

Molecular Weight:

204.2290 Da

SMILES:

O=C1CNC(=O)[C@H](Cc2ccccc2)N1

InChIKey:

                        UZOJHXFWJFSFAI-VIFPVBQESA-N
                        
                    

InChI:

InChI=1S/C11H12N2O2/c14-10-7-12-11(15)9(13-10)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,15)(H,13,14)/t9-/m0/s1

Calculated Properties

ALogP:

-0.156 lipophilicity

TPSA:

58.20 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.2727 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008406

NPClassifier Pathway:

Alkaloids Amino acids and Peptides

NPClassifier Superclass:

Peptide alkaloids Small peptides

NPClassifier Class:

Dipeptides Simple diketopiperazine 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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