SCS-C003351

dysideanins A

Pathway: Alkaloids Superclass: Histidine alkaloids

Chemical Structure

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Source Information

Dysidea sp. (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Dictyoceratida Family Dysideidae Genus Dysidea Species NA

Lingshui

DOI: 10.1038/ja.2010.134 · The Journal of Antibiotics

Drug-likeness (Lipinski Ro5)

Molecular Weight

216.3 Da

Threshold ≤ 500

ALogP

-0.27

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C8H14N3O2S+

Molecular Weight:

216.2860 Da

SMILES:

COC(=O)C(N)c1c(SC)[nH]c[n+]1C

InChIKey:

                        DUMOHRARGVXUFH-UHFFFAOYSA-O
                        
                    

InChI:

InChI=1S/C8H13N3O2S/c1-11-4-10-7(14-3)6(11)5(9)8(12)13-2/h4-5H,9H2,1-3H3/p+1

Calculated Properties

ALogP:

-0.266 lipophilicity

TPSA:

71.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.5000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003351

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Histidine alkaloids

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD20161

Biological Activity Data

No bioactivity data available for this compound.

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