Molecule

Caletasin

AlkaPlorer ID: AK326625

Synonym: None

IUPAC Name: (3S,6S,9S,12R,15S)-6-benzyl-9-[(4-hydroxyphenyl)methyl]-7-methyl-3-(2-methylpropyl)-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone

Structure

SMILES: CC(C)C[C@@H]1N=C(O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](CC2=CC=C(O)C=C2)N=C(O)[C@@H](C(C)C)N=C(O)[C@@H]2CCCN2C1=O

InChI: InChI=1S/C35H47N5O6/c1-21(2)18-26-35(46)40-17-9-12-28(40)31(42)38-30(22(3)4)33(44)37-27(19-24-13-15-25(41)16-14-24)34(45)39(5)29(32(43)36-26)20-23-10-7-6-8-11-23/h6-8,10-11,13-16,21-22,26-30,41H,9,12,17-20H2,1-5H3,(H,36,43)(H,37,44)(H,38,42)/t26-,27-,28-,29-,30+/m0/s1

InChIKey: DECSOYHXYHUQNR-VFFRCKCKSA-N

Reference

Metabolites from the marine-facultative Aspergillus sp. MEXU 27854 and Gymnoascus hyalinosporus MEXU 29901 from Caleta Bay, Mexico

PubChem CID: 146682109

LOTUS: LTS0213788

{

NPAtlas: NPA025620

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Aspergillus sp. MEXU 27854	Aspergillus	Aspergillaceae	Eurotiales	Eurotiomycetes	Ascomycota	Fungi	Eukaryota

Properties Information

Molecule Weight: 633.7900000000001

TPSA？: 158.62

MolLogP？: 4.686400000000004

Number of H-Donors: 4

Number of H-Acceptors: 6

RingCount: 4

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi