SCS-C004086

nakamurine B

Pathway: Alkaloids Superclass: Proline alkaloids Class: Pyrrole alkaloids

Chemical Structure

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Source Information

Agelas nakamurai (NA)

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

Xisha Islands

DOI: 10.1016/j.cclet.2017.01.009 · Chinese Chemical Letters

Drug-likeness (Lipinski Ro5)

Molecular Weight

208.2 Da

Threshold ≤ 500

ALogP

0.47

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C10H12N2O3

Molecular Weight:

208.2170 Da

SMILES:

COC(=O)/C=C/CNC(=O)c1ccc[nH]1

InChIKey:

                        FTSCPAMOQAPEFU-HWKANZROSA-N
                        
                    

InChI:

InChI=1S/C10H12N2O3/c1-15-9(13)5-3-7-12-10(14)8-4-2-6-11-8/h2-6,11H,7H2,1H3,(H,12,14)/b5-3+

Calculated Properties

ALogP:

0.474 lipophilicity

TPSA:

71.19 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.2000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004086

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Proline alkaloids

NPClassifier Class:

Pyrrole alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD29430

Biological Activity Data

No bioactivity data available for this compound.

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