SCS-C000167

3-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]pyridine

Pathway: Alkaloids Superclass: Nicotinic acid alkaloids Class: Pyridine alkaloids

Chemical Structure

Structure of 3-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]pyridine

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

Luffariella variabilis (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Dictyoceratida Family Thorectidae Genus Luffariella Species Luffariella variabilis

Yongle Islands · 16.5665N, 111.6863E

DOI: 10.1021/acs.jnatprod.0c01026 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

297.5 Da

Threshold ≤ 500

ALogP

6.27

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C21H31N

Molecular Weight:

297.4860 Da

SMILES:

CC1=C(CC/C(C)=C/CCc2cccnc2)C(C)(C)CCC1

InChIKey:

                        MKWDPEIIVVAGKS-CAOOACKPSA-N
                        
                    

InChI:

InChI=1S/C21H31N/c1-17(8-5-10-19-11-7-15-22-16-19)12-13-20-18(2)9-6-14-21(20,3)4/h7-8,11,15-16H,5-6,9-10,12-14H2,1-4H3/b17-8+

Calculated Properties

ALogP:

6.267 lipophilicity

TPSA:

12.89 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.5714 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000167

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Nicotinic acid alkaloids

NPClassifier Class:

Pyridine 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.

Back to Compounds