SCS-C001212

Kanaphthalene

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

Menella kanisa (gorgonian coral)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Plexauridae Genus Menella Species Menella kanisa

Beibu Gulf

DOI: 10.1007/s10600-018-2349-4 · Chemistry of Natural Compounds

Drug-likeness (Lipinski Ro5)

Molecular Weight

334.4 Da

Threshold ≤ 500

ALogP

0.37

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H26N2O4

Molecular Weight:

334.4160 Da

SMILES:

C[C@@]12C=CC[C@@H]3[C@@H]1C=CC(=C[C@@]3(O)CC(=O)NCC[C@@H](O)CN)O2

InChIKey:

                        XCPXOOHBYLORJU-BPSIQINWSA-N
                        
                    

InChI:

InChI=1S/C18H26N2O4/c1-17-7-2-3-15-14(17)5-4-13(24-17)9-18(15,23)10-16(22)20-8-6-12(21)11-19/h2,4-5,7,9,12,14-15,21,23H,3,6,8,10-11,19H2,1H3,(H,20,22)/t12-,14+,15-,17-,18-/m1/s1

Calculated Properties

ALogP:

0.368 lipophilicity

TPSA:

104.81 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.6111 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001212

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
Antifouling	EC50	Balanus amphitrite larval settlement	5.2 μg/mL	10.1007/s10600-018-2349-4 Chemistry of Natural Compounds
Antifouling	LC50	Balanus amphitrite larval settlement	55.3 μg/mL	10.1007/s10600-018-2349-4 Chemistry of Natural Compounds

Back to Compounds