Molecule

Apicidin F

AlkaPlorer ID: AK081392

Synonym: None

IUPAC Name: 6-[(3S,6S,9S,12R)-3-benzyl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]hexanoic acid

Structure

SMILES: CON1C=C(C[C@@H]2NC(=O)[C@H](CCCCCC(=O)O)NC(=O)[C@H]3CCCCN3C(=O)[C@H](CC3=CC=CC=C3)NC2=O)C2=CC=CC=C21

InChI: InChI=1S/C35H43N5O7/c1-47-40-22-24(25-14-8-9-16-29(25)40)21-27-33(44)38-28(20-23-12-4-2-5-13-23)35(46)39-19-11-10-17-30(39)34(45)36-26(32(43)37-27)15-6-3-7-18-31(41)42/h2,4-5,8-9,12-14,16,22,26-28,30H,3,6-7,10-11,15,17-21H2,1H3,(H,36,45)(H,37,43)(H,38,44)(H,41,42)/t26-,27-,28-,30+/m0/s1

InChIKey: NTAHFSRRNUUVIN-VNDOHOEKSA-N

Reference

Structure Elucidation and Antimalarial Activity of Apicidin F: An Apicidin-like Compound Produced by <i>Fusarium fujikuroi</i>

PubChem CID: 72945291

LOTUS: LTS0240562

NPASS: NPC482534

{

NPAtlas: NPA008522

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Fusarium fujikuroi	Fusarium	Nectriaceae	Hypocreales	Sordariomycetes	Ascomycota	Fungi	Eukaryota

Properties Information

Molecule Weight: 645.7570000000003

TPSA？: 159.07

MolLogP？: 2.369100000000004

Number of H-Donors: 4

Number of H-Acceptors: 7

RingCount: 5

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Plasmodium falciparum	Plasmodium falciparum	IC50	670.0	nM	10.1021/np4006053

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT000445	*C(=O)[C@H](CCCCCC(=O)O)NC(=O)[C@H]1CCCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1cn(OC)c2ccccc12>>COn1cc(C[C@@H]2NC(=O)[C@H](CCCCCC(=O)O)NC(=O)[C@H]3CCCCN3C(=O)[C@H](Cc3ccccc3)NC2=O)c2ccccc21	RXN-16686