SCS-C007352

leucettamine B

Pathway: Alkaloids Superclass: Histidine alkaloids Class: Imidazole alkaloids

Chemical Structure

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Download: SDF SMILES

Source Information

Leucetta chagosensis (calcareous marine sponge)

Kingdom Metazoa Phylum Porifera Class Calcarea Order Clathrinida Family Leucettidae Genus Leucetta Species Leucetta chagosensis

South China Sea

DOI: 10.1021/acs.jnatprod.7b01006 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

245.2 Da

Threshold ≤ 500

ALogP

0.54

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H11N3O3

Molecular Weight:

245.2380 Da

SMILES:

CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1N

InChIKey:

                        PKEDBIGNILOTHW-YWEYNIOJSA-N
                        
                    

InChI:

InChI=1S/C12H11N3O3/c1-15-11(16)8(14-12(15)13)4-7-2-3-9-10(5-7)18-6-17-9/h2-5H,6H2,1H3,(H2,13,14)/b8-4-

Calculated Properties

ALogP:

0.543 lipophilicity

TPSA:

77.15 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.1667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007352

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Histidine alkaloids

NPClassifier Class:

Imidazole alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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