SCS-C002259

Cyclo-(Pro-Gly)

Pathway: Alkaloids | Amino acids and Peptides Superclass: Lysine alkaloids | Small peptides

Chemical Structure

Loading 3D structure...

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

Eurotium sp. (gorgonian-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Eurotium Species NA

Xuwen

Study on the Secondary Metabolites of Two Fungi from the South China Sea.

Drug-likeness (Lipinski Ro5)

Molecular Weight

154.2 Da

Threshold ≤ 500

ALogP

-0.89

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C7H10N2O2

Molecular Weight:

154.1700 Da

SMILES:

O=C1NCC(=O)N2CCC[C@@H]12

InChIKey:

                        OWOHLURDBZHNGG-YFKPBYRVSA-N
                        
                    

InChI:

InChI=1S/C7H10N2O2/c10-6-4-8-7(11)5-2-1-3-9(5)6/h5H,1-4H2,(H,8,11)/t5-/m0/s1

Calculated Properties

ALogP:

-0.893 lipophilicity

TPSA:

49.41 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7143 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002259

NPClassifier Pathway:

Alkaloids Amino acids and Peptides

NPClassifier Superclass:

Lysine alkaloids Small peptides

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.

Back to Compounds