SCS-C002162

(+)-Nemoechine A

Pathway: Alkaloids

Chemical Structure

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Source Information

Agelas aff. nemoechinata (sponge)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Agelasida Family Agelasidae Genus Agelas Species NA

Xisha Islands

Master's thesis, Ocean University of China / School of Medicine and Pharmacy, Ocean University of China, 2014.

Drug-likeness (Lipinski Ro5)

Molecular Weight

280.3 Da

Threshold ≤ 500

ALogP

-1.10

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H16N4O4

Molecular Weight:

280.2800 Da

SMILES:

COC12CC(O)C(NC(=O)c3ccc[nH]3)C1NC(=O)N2

InChIKey:

                        ZZJPCYJWUMVAAE-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C12H16N4O4/c1-20-12-5-7(17)8(9(12)15-11(19)16-12)14-10(18)6-3-2-4-13-6/h2-4,7-9,13,17H,5H2,1H3,(H,14,18)(H2,15,16,19)

Calculated Properties

ALogP:

-1.098 lipophilicity

TPSA:

115.48 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.5000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002162

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

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	inhibition_percent	HeLa	7.32 %	—
Antitumor	—	HeLa	2.09 %	—
Antitumor	—	HeLa	-5.14 %	—

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