SCS-C007350

clathridine

Pathway: Alkaloids Superclass: Histidine alkaloids Class: Imidazole alkaloids

Chemical Structure

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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

341.3 Da

Threshold ≤ 500

ALogP

0.95

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H15N5O4

Molecular Weight:

341.3270 Da

SMILES:

CN1C(=O)N/C(=N\c2nc(Cc3ccc4c(c3)OCO4)cn2C)C1=O

InChIKey:

                        DNQGARKMDHLOGM-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C16H15N5O4/c1-20-7-10(5-9-3-4-11-12(6-9)25-8-24-11)17-15(20)18-13-14(22)21(2)16(23)19-13/h3-4,6-7H,5,8H2,1-2H3,(H,17,18,19,23)

Calculated Properties

ALogP:

0.951 lipophilicity

TPSA:

98.05 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (2 aromatic)

Chiral Centers:

Fsp³:

0.2500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007350

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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