SCS-C003198

cyclizidine B

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

277.4 Da

Threshold ≤ 500

ALogP

2.25

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H27NO2

Molecular Weight:

277.4080 Da

SMILES:

CC(/C=C/C1CC1)=C\[C@H]1[C@H](O)[C@@](C)(O)[C@H]2CCCCN12

InChIKey:

                        ABNQIBOOQKGLRG-BPODRKPHSA-N
                        
                    

InChI:

InChI=1S/C17H27NO2/c1-12(6-7-13-8-9-13)11-14-16(19)17(2,20)15-5-3-4-10-18(14)15/h6-7,11,13-16,19-20H,3-5,8-10H2,1-2H3/b7-6+,12-11+/t14-,15+,16-,17-/m0/s1

Calculated Properties

ALogP:

2.248 lipophilicity

TPSA:

43.70 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.7647 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003198

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: CMNPD30155

Biological Activity Data

No bioactivity data available for this compound.

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