Molecule

Apicidin B

AlkaPlorer ID: AK030389

Synonym: None

IUPAC Name: (3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

Structure

SMILES: CCC(=O)CCCCC[C@@H]1N=C(O)[C@H]2CCCN2C(=O)[C@H](C(C)CC)N=C(O)[C@H](CC2=CN(OC)C3=CC=CC=C23)N=C1O

InChI: InChI=1S/C33H47N5O6/c1-5-21(3)29-33(43)37-18-12-17-28(37)32(42)34-25(15-9-7-8-13-23(39)6-2)30(40)35-26(31(41)36-29)19-22-20-38(44-4)27-16-11-10-14-24(22)27/h10-11,14,16,20-21,25-26,28-29H,5-9,12-13,15,17-19H2,1-4H3,(H,34,42)(H,35,40)(H,36,41)/t21?,25-,26-,28+,29-/m0/s1

InChIKey: HZWIJOWMGPTNRA-LAYXVCJNSA-N

Reference

Structure and Chemistry of Apicidins, a Class of Novel Cyclic Tetrapeptides without a Terminal α-Keto Epoxide as Inhibitors of Histone Deacetylase with Potent Antiprotozoal Activities

PubChem CID: 9960500

LOTUS: LTS0115146

{

NPAtlas: NPA007149

Source

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

Properties Information

Molecule Weight: 609.7680000000004

TPSA？: 149.31

MolLogP？: 5.197800000000004

Number of H-Donors: 3

Number of H-Acceptors: 7

RingCount: 4

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi