SCS-C003130

callyimine A

Pathway: Alkaloids

Chemical Structure

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Source Information

Callyspongia sp. (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Haplosclerida Family Callyspongiidae Genus Callyspongia Species NA

Hainan Island

DOI: 10.1080/14786419.2012.734819 · Natural Product Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

226.3 Da

Threshold ≤ 500

ALogP

1.75

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H16N3+

Molecular Weight:

226.3030 Da

SMILES:

Nc1ccc(-c2ccc3[n+](c2N)CCC3)cc1

InChIKey:

                        HVANCQJADSEXKD-UHFFFAOYSA-O
                        
                    

InChI:

InChI=1S/C14H15N3/c15-11-5-3-10(4-6-11)13-8-7-12-2-1-9-17(12)14(13)16/h3-8,16H,1-2,9,15H2/p+1

Calculated Properties

ALogP:

1.752 lipophilicity

TPSA:

55.92 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.2143 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003130

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 CMNPD: CMNPD23778

Biological Activity Data

No bioactivity data available for this compound.

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