SCS-C003323

topsendine F

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

290.5 Da

Threshold ≤ 500

ALogP

5.23

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C18H30N2O

Molecular Weight:

290.4510 Da

SMILES:

CC(/C=N/O)CCCCCCCCCCc1cccnc1

InChIKey:

                        HPHSFICRQYLWEU-HMMYKYKNSA-N
                        
                    

InChI:

InChI=1S/C18H30N2O/c1-17(15-20-21)11-8-6-4-2-3-5-7-9-12-18-13-10-14-19-16-18/h10,13-17,21H,2-9,11-12H2,1H3/b20-15+

Calculated Properties

ALogP:

5.231 lipophilicity

TPSA:

45.48 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.6667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003323

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: CMNPD25136

Biological Activity Data

No bioactivity data available for this compound.

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