SCS-C005028

aldisin

Pathway: Alkaloids Superclass: Lysine alkaloids

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

Axinella sp. (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Axinellida Family Axinellidae Genus Axinella Species NA

South China Sea · 16 m · E108.9937, N18.3240

DOI: 10.1002/cbdv.202200311 · Chemistry & Biodiversity

Phacellis fusca (NA)

Kingdom Metazoa Phylum NA Class NA Order NA Family NA Genus NA Species NA

South China Sea

DOI: 10.1021/np50037a008 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

164.2 Da

Threshold ≤ 500

ALogP

0.33

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C8H8N2O2

Molecular Weight:

164.1640 Da

SMILES:

O=C1CCNC(=O)c2[nH]ccc21

InChIKey:

                        AAPGLCCSVSGLFH-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C8H8N2O2/c11-6-2-4-10-8(12)7-5(6)1-3-9-7/h1,3,9H,2,4H2,(H,10,12)

Calculated Properties

ALogP:

0.331 lipophilicity

TPSA:

61.96 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.2500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005028

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Lysine alkaloids

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD1937

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	IC50	cell proliferation	> 100.0 μM	10.1002/cbdv.202200311 Chemistry & Biodiversity

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