SCS-C001222

Taenialactam C

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

Phaeocystis globose (NA)

Kingdom NA Phylum Haptophyta Class Prymnesiophyceae Order Phaeocystales Family Phaeocystaceae Genus Phaeocystis Species Phaeocystis globosa

Beibu Gulf

DOI: 10.1016/j.cclet.2015.10.005 · Chinese Chemical Letters

Drug-likeness (Lipinski Ro5)

Molecular Weight

230.3 Da

Threshold ≤ 500

ALogP

2.61

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H18N2O

Molecular Weight:

230.3110 Da

SMILES:

C=C1CC[C@H]2C[C@@H]1Nc1c2c(C)[nH]c(=O)c1C

InChIKey:

                        YWQYEJVUBSZKCY-QWRGUYRKSA-N
                        
                    

InChI:

InChI=1S/C14H18N2O/c1-7-4-5-10-6-11(7)16-13-8(2)14(17)15-9(3)12(10)13/h10-11,16H,1,4-6H2,2-3H3,(H,15,17)/t10-,11-/m0/s1

Calculated Properties

ALogP:

2.610 lipophilicity

TPSA:

44.89 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-C001222

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
Toxicity	LC50	Artemia salina/Epinephelus akaara	3.1 μg/mL	10.1016/j.cclet.2015.10.005 Chinese Chemical Letters

Back to Compounds