SCS-C003937

(-)-nakamurine E

Pathway: Amino acids and Peptides Superclass: Small peptides Class: Aminoacids

Chemical Structure

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Download: SDF SMILES

Source Information

Agelas nakamurai (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Agelasida Family Agelasidae Genus Agelas Species Agelas nakamurai

Xisha Islands

DOI: 10.1002/cbdv.201600446 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

156.1 Da

Threshold ≤ 500

ALogP

-1.50

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C6H8N2O3

Molecular Weight:

156.1410 Da

SMILES:

CO[C@@]1(C(N)=O)C=CC(=O)N1

InChIKey:

                        BMFOZNPEWBYZGG-ZCFIWIBFSA-N
                        
                    

InChI:

InChI=1S/C6H8N2O3/c1-11-6(5(7)10)3-2-4(9)8-6/h2-3H,1H3,(H2,7,10)(H,8,9)/t6-/m1/s1

Calculated Properties

ALogP:

-1.500 lipophilicity

TPSA:

81.42 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.3333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003937

NPClassifier Pathway:

Amino acids and Peptides

NPClassifier Superclass:

Small peptides

NPClassifier Class:

Aminoacids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD29435

Biological Activity Data

No bioactivity data available for this compound.

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