SCS-C003348

topsendine D

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

306.5 Da

Threshold ≤ 500

ALogP

5.09

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C19H34N2O

Molecular Weight:

306.4940 Da

SMILES:

CC(CCCCCCCCCCc1cccnc1)CN(C)O

InChIKey:

                        LXYQSUVSIWGVIF-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C19H34N2O/c1-18(17-21(2)22)12-9-7-5-3-4-6-8-10-13-19-14-11-15-20-16-19/h11,14-16,18,22H,3-10,12-13,17H2,1-2H3

Calculated Properties

ALogP:

5.092 lipophilicity

TPSA:

36.36 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.7368 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003348

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: CMNPD25134

Biological Activity Data

No bioactivity data available for this compound.

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