SCS-C003340

topsendine B

Pathway: Alkaloids Superclass: Nicotinic acid alkaloids Class: Pyridine alkaloids

Chemical Structure

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Source Information

Topsentia sp. (marine sponge)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Suberitida Family Halichondriidae Genus Topsentia Species NA

Lingshui

DOI: 10.1016/j.tet.2014.03.051 · Tetrahedron

Drug-likeness (Lipinski Ro5)

Molecular Weight

328.5 Da

Threshold ≤ 500

ALogP

5.53

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C22H36N2

Molecular Weight:

328.5440 Da

SMILES:

CNCCCCCCC#CCCCCCCCCc1cccnc1

InChIKey:

                        BCIXBJWADSWHRT-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C22H36N2/c1-23-19-15-13-11-9-7-5-3-2-4-6-8-10-12-14-17-22-18-16-20-24-21-22/h16,18,20-21,23H,2,4,6-15,17,19H2,1H3

Calculated Properties

ALogP:

5.528 lipophilicity

TPSA:

24.92 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.6818 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003340

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Nicotinic acid alkaloids

NPClassifier Class:

Pyridine alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD25132

Biological Activity Data

No bioactivity data available for this compound.

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