SCS-C003401

xestospongin

Pathway: Alkaloids Superclass: Lysine alkaloids Class: Piperidine alkaloids

Chemical Structure

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Source Information

Neopetrosia chaliniformis (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Haplosclerida Family Petrosiidae Genus Neopetrosia Species Neopetrosia chaliniformis

Lingshui

DOI: 10.1055/s-0030-1250164 · Planta Medica

Drug-likeness (Lipinski Ro5)

Molecular Weight

474.8 Da

Threshold ≤ 500

ALogP

6.83

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C30H54N2O2

Molecular Weight:

474.7740 Da

SMILES:

C[C@@H]1CN2CCC[C@H]3CCCCCC[C@@H]4O[C@@H]5[C@H](CCCCCC[C@@H]1O[C@H]32)CCCN5C[C@H]4C

InChIKey:

                        RWXBZLYIOQLHHZ-FPPZZAMFSA-N
                        
                    

InChI:

InChI=1S/C30H54N2O2/c1-23-21-31-19-11-15-25-13-8-4-6-10-18-28-24(2)22-32-20-12-16-26(30(32)34-28)14-7-3-5-9-17-27(23)33-29(25)31/h23-30H,3-22H2,1-2H3/t23-,24-,25-,26-,27+,28+,29-,30-/m1/s1

Calculated Properties

ALogP:

6.827 lipophilicity

TPSA:

24.94 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

1.0000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003401

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Lysine alkaloids

NPClassifier Class:

Piperidine alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD21295

Biological Activity Data

No bioactivity data available for this compound.

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