SCS-C005197

streptopertusacin A

Pathway: Alkaloids Superclass: Lysine alkaloids Class: Indolizidine 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

Streptomyces sp. (bacterium)

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

Guizhou Island

DOI: 10.1016/j.phytochem.2017.09.010 · Phytochemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

432.5 Da

Threshold ≤ 500

ALogP

0.36

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H28N2O5S

Molecular Weight:

432.5420 Da

SMILES:

CC(=O)N[C@@H](CSc1ccc[n+]2c1[C@](C)(O)[C@@H](O)[C@@H]2/C=C(C)/C=C/C1CC1)C(=O)[O-]

InChIKey:

                        RILBGEGSZCNKQV-NXLPWASNSA-N
                        
                    

InChI:

InChI=1S/C22H28N2O5S/c1-13(6-7-15-8-9-15)11-17-20(26)22(3,29)19-18(5-4-10-24(17)19)30-12-16(21(27)28)23-14(2)25/h4-7,10-11,15-17,20,26,29H,8-9,12H2,1-3H3,(H-,23,25,27,28)/b7-6+,13-11+/t16-,17-,20-,22-/m0/s1

Calculated Properties

ALogP:

0.356 lipophilicity

TPSA:

113.57 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.5000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005197

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: CMNPD28551

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds