SCS-C000587

subereamolline D

Pathway: Alkaloids Superclass: Ornithine alkaloids Class: Polyamines

Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Fascaplysinopsis reticulata (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Dictyoceratida Family Thorectidae Genus Fascaplysinopsis Species Fascaplysinopsis reticulata

Xisha Islands

DOI: 10.1038/s41598-019-38696-3 · Scientific Reports

Drug-likeness (Lipinski Ro5)

Molecular Weight

525.2 Da

Threshold ≤ 500

ALogP

2.05

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C17H23Br2N3O6

Molecular Weight:

525.1940 Da

SMILES:

COC(=O)NCCCCCNC(=O)C1=NO[C@]2(C=C(Br)C(OC)=C(Br)[C@@H]2O)C1

InChIKey:

                        IQYVXJRCVSMICW-WMLDXEAASA-N
                        
                    

InChI:

InChI=1S/C17H23Br2N3O6/c1-26-13-10(18)8-17(14(23)12(13)19)9-11(22-28-17)15(24)20-6-4-3-5-7-21-16(25)27-2/h8,14,23H,3-7,9H2,1-2H3,(H,20,24)(H,21,25)/t14-,17+/m0/s1

Calculated Properties

ALogP:

2.050 lipophilicity

TPSA:

118.48 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.5882 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000587

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Ornithine alkaloids

NPClassifier Class:

Polyamines

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Antitumor	—	Jurkat cell lines	0.88 μM	10.1038/s41598-019-38696-3 Scientific Reports

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