Molecule

Halipeptin A

AlkaPlorer ID: AK010333

Synonym: None

IUPAC Name: (1R,4S,7S,10S,14S)-4-[(2S)-4-hydroxybutan-2-yl]-10-[(2R,5S)-5-methoxyoctan-2-yl]-1,3,7,11,11,14-hexamethyl-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadec-15(18)-ene-2,5,8,12-tetrone

Structure

SMILES: CCC[C@@H](CC[C@@H](C)[C@@H]1OC(=O)[C@H](C)N=C(O)[C@H]([C@@H](C)CCO)N(C)C(=O)[C@]2(C)CSC(=N2)[C@H](C)N=C(O)C1(C)C)OC

InChI: InChI=1S/C31H54N4O7S/c1-11-12-22(41-10)14-13-19(3)24-30(6,7)28(39)33-20(4)26-34-31(8,17-43-26)29(40)35(9)23(18(2)15-16-36)25(37)32-21(5)27(38)42-24/h18-24,36H,11-17H2,1-10H3,(H,32,37)(H,33,39)/t18-,19+,20-,21-,22-,23-,24-,31-/m0/s1

InChIKey: YPKOTXFXOPMNCS-LCNRRXELSA-N

Reference

Halipeptins A and B: Two Novel Potent Anti-inflammatory Cyclic Depsipeptides from the Vanuatu Marine Sponge <i>Haliclona</i> species

PubChem CID: 10438962

LOTUS: LTS0094505

NPASS: NPC489540

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
None	Petrosia	Petrosiidae	Haplosclerida	Demospongiae	Porifera	Metazoa	Eukaryota

Properties Information

Molecule Weight: 626.8610000000002

TPSA？: 153.61

MolLogP？: 4.608900000000004

Number of H-Donors: 3

Number of H-Acceptors: 9

RingCount: 2

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Mus musculus	Mus musculus	Inhibition	60.0	%	10.1021/acs.jnatprod.5b00871