Molecule

Microsporin B

AlkaPlorer ID: AK001751

Synonym: None

IUPAC Name: (3S,6S,9S,12R)-3-benzyl-9-(6-hydroxyoctyl)-6-methyl-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone

Structure

SMILES: CCC(O)CCCCC[C@@H]1N=C(O)[C@H]2CCCCN2C(=O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H](C)N=C1O

InChI: InChI=1S/C28H42N4O5/c1-3-21(33)14-8-5-9-15-22-26(35)29-19(2)25(34)31-23(18-20-12-6-4-7-13-20)28(37)32-17-11-10-16-24(32)27(36)30-22/h4,6-7,12-13,19,21-24,33H,3,5,8-11,14-18H2,1-2H3,(H,29,35)(H,30,36)(H,31,34)/t19-,21?,22-,23-,24+/m0/s1

InChIKey: ZRWKFXOGNFQPMY-SKZIAFMESA-N

Reference

Microsporins A and B: new histone deacetylase inhibitors from the marine-derived fungus Microsporum cf. gypseum and the solid-phase synthesis of microsporin A

PubChem CID: 24763421

LOTUS: LTS0095783

{

NPAtlas: NPA016605

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
None	Microsporum	Arthrodermataceae	Onygenales	Eurotiomycetes	Ascomycota	Fungi	Eukaryota

Properties Information

Molecule Weight: 514.6670000000003

TPSA？: 138.31

MolLogP？: 4.340400000000003

Number of H-Donors: 4

Number of H-Acceptors: 5

RingCount: 3

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	HCT-116	IC50	0.6	ug.mL-1	10.1016/j.bmc.2020.115792