SCS-C003047

cyclizidine E

Pathway: Alkaloids Superclass: Lysine alkaloids Class: Indolizidine alkaloids

Chemical Structure

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Source Information

Streptomyces sp. (bacterium)

Kingdom Bacillati Phylum Actinomycetota Class Actinomycetes Order Kitasatosporales Family Streptomycetaceae Genus Streptomyces Species NA

Hainan Island

DOI: 10.1021/acs.jnatprod.7b01055 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

272.4 Da

Threshold ≤ 500

ALogP

2.01

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H22NO2+

Molecular Weight:

272.3680 Da

SMILES:

CC(/C=C/C1CC1)=C\[C@H]1[C@H](O)[C@@](C)(O)c2cccc[n+]21

InChIKey:

                        SMYCBUKXCCSELU-VFZCVJQISA-N
                        
                    

InChI:

InChI=1S/C17H22NO2/c1-12(6-7-13-8-9-13)11-14-16(19)17(2,20)15-5-3-4-10-18(14)15/h3-7,10-11,13-14,16,19-20H,8-9H2,1-2H3/q+1/b7-6+,12-11+/t14-,16-,17-/m0/s1

Calculated Properties

ALogP:

2.010 lipophilicity

TPSA:

44.34 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.4706 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003047

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Lysine alkaloids

NPClassifier Class:

Indolizidine alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD30158

Biological Activity Data

No bioactivity data available for this compound.

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