SCS-C005916

purealidin J

Pathway: Alkaloids Superclass: Histidine alkaloids Class: Imidazole alkaloids

Chemical Structure

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Source Information

Aplysina sp. (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Verongiida Family Aplysinidae Genus Aplysina Species NA

South China Sea · 20–38 m · 8°39,9 N, 111°41,6 E

DOI: 10.1177/1934578x1000500307 · Natural Product Communications

Drug-likeness (Lipinski Ro5)

Molecular Weight

477.2 Da

Threshold ≤ 500

ALogP

1.55

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H19Br2N5O3

Molecular Weight:

477.1570 Da

SMILES:

COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(CNCCc1c[nH]c(N)n1)=NO2

InChIKey:

                        ADHJMCYBMAGOMP-ZFWWWQNUSA-N
                        
                    

InChI:

InChI=1S/C15H19Br2N5O3/c1-24-12-10(16)5-15(13(23)11(12)17)4-9(22-25-15)6-19-3-2-8-7-20-14(18)21-8/h5,7,13,19,23H,2-4,6H2,1H3,(H3,18,20,21)/t13-,15-/m0/s1

Calculated Properties

ALogP:

1.545 lipophilicity

TPSA:

117.78 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.4667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005916

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Histidine alkaloids

NPClassifier Class:

Imidazole 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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