SCS-C003004

callylactam A

Pathway: Alkaloids

Chemical Structure

Loading 3D structure...

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

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

215.3 Da

Threshold ≤ 500

ALogP

1.71

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H13NO2

Molecular Weight:

215.2520 Da

SMILES:

O=C1NCCC=C1CC(=O)c1ccccc1

InChIKey:

                        QMWRTAYFWIVBAR-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C13H13NO2/c15-12(10-5-2-1-3-6-10)9-11-7-4-8-14-13(11)16/h1-3,5-7H,4,8-9H2,(H,14,16)

Calculated Properties

ALogP:

1.706 lipophilicity

TPSA:

46.17 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.2308 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003004

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: CMNPD23751

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds