SCS-C003062

cyclizidine I

Pathway: Alkaloids Superclass: Lysine alkaloids Class: Indolizidine alkaloids

Chemical Structure

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Download: SDF SMILES

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

345.9 Da

Threshold ≤ 500

ALogP

0.80

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H28ClNO4

Molecular Weight:

345.8670 Da

SMILES:

C/C(=C/C=C/CCO)C[C@H]1[C@H](O)[C@@](C)(O)[C@H]2[C@H](O)[C@@H](Cl)CCN12

InChIKey:

                        VHNNDXMHAPLFIS-VQZDQMHOSA-N
                        
                    

InChI:

InChI=1S/C17H28ClNO4/c1-11(6-4-3-5-9-20)10-13-16(22)17(2,23)15-14(21)12(18)7-8-19(13)15/h3-4,6,12-16,20-23H,5,7-10H2,1-2H3/b4-3+,11-6-/t12-,13-,14+,15+,16-,17-/m0/s1

Calculated Properties

ALogP:

0.798 lipophilicity

TPSA:

84.16 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7647 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003062

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: CMNPD30162

Biological Activity Data

No bioactivity data available for this compound.

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