Molecule

Pseudacyclin A

AlkaPlorer ID: AK033514

Synonym: None

IUPAC Name: (2S,3S)-2-acetamido-N-[(3R,6S,12S,15S,18S)-3-benzyl-12,15-bis[(2S)-butan-2-yl]-2,5,11,14,17-pentaoxo-1,4,10,13,16-pentazabicyclo[16.3.0]henicosan-6-yl]-3-methylpentanamide

Structure

SMILES: CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H]1CCCNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2=CC=CC=C2)NC1=O

InChI: InChI=1S/C39H61N7O7/c1-8-23(4)31-36(50)40-20-14-18-28(42-37(51)32(24(5)9-2)41-26(7)47)34(48)43-29(22-27-16-12-11-13-17-27)39(53)46-21-15-19-30(46)35(49)44-33(25(6)10-3)38(52)45-31/h11-13,16-17,23-25,28-33H,8-10,14-15,18-22H2,1-7H3,(H,40,50)(H,41,47)(H,42,51)(H,43,48)(H,44,49)(H,45,52)/t23-,24-,25-,28-,29+,30-,31-,32-,33-/m0/s1

InChIKey: RGAWRDNXJUOZMG-XACDJEMLSA-N

Reference

Characterization of Pseudacyclins A−E, a Suite of Cyclic Peptides Produced by <i>Pseudallescheria boydii</i>

PubChem CID: 46848855

LOTUS: LTS0044944

SuperNatural Ⅲ: SN0324344-02

NPASS: NPC200964

{

NPAtlas: NPA008998

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Bipolaris victoriae	Bipolaris	Pleosporaceae	Pleosporales	Dothideomycetes	Ascomycota	Fungi	Eukaryota
Leptothorax muscorum	Leptothorax	Formicidae	Hymenoptera	Insecta	Arthropoda	Metazoa	Eukaryota
Artemisia tridentata	Artemisia	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Scedosporium boydii	Scedosporium	Microascaceae	Microascales	Sordariomycetes	Ascomycota	Fungi	Eukaryota
Stemona japonica	Stemona	Stemonaceae	Pandanales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Clausena heptaphylla	Clausena	Rutaceae	Sapindales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
None	Pseudallescheria	Microascaceae	Microascales	Sordariomycetes	Ascomycota	Fungi	Eukaryota
Senegalia caffra	Senegalia	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 739.959

TPSA？: 194.91

MolLogP？: 1.7123000000000097

Number of H-Donors: 6

Number of H-Acceptors: 7

RingCount: 3

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Candida albicans	Candida albicans	Inhibition	nan	%	10.1021/np900472c
Candida parapsilosis	Candida parapsilosis	Inhibition	nan	%	10.1021/np900472c
Candida tropicalis	Candida tropicalis	Inhibition	nan	%	10.1021/np900472c
Enterococcus faecalis	Enterococcus faecalis	Inhibition	nan	%	10.1021/np900472c
Escherichia coli	Escherichia coli	Inhibition	nan	%	10.1021/np900472c
Pichia kudriavzevii	Pichia kudriavzevii	Inhibition	nan	%	10.1021/np900472c
Pseudomonas aeruginosa	Pseudomonas aeruginosa	Inhibition	nan	%	10.1021/np900472c
Staphylococcus aureus	Staphylococcus aureus	Inhibition	nan	%	10.1021/np900472c
Streptococcus pyogenes	Streptococcus pyogenes	Inhibition	nan	%	10.1021/np900472c
None	ADMET	IC50	12900.0	nM	10.1021/np900472c
None	ADMET	IC50	32000.0	nM	10.1021/np900472c
None	Unchecked	IC50	41400.0	nM	10.1021/np900472c