Molecule

WIN 68577

AlkaPlorer ID: AK026761

Synonym: 'WIN 68577'

IUPAC Name: (3S,9S,15S,21S)-9-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-3-(1H-indol-3-ylmethyl)-15-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone

Structure

SMILES: CC(C)[C@@H]1N=C(O)CN=C(O)[C@@H]2CCCN2C(=O)[C@H](CC2=CNC3=CC=CC=C23)N=C(O)CN=C(O)[C@H]([C@H](O)C2=CC=C(O)C=C2)N=C(O)CN=C1O

InChI: InChI=1S/C36H44N8O9/c1-19(2)30-34(51)39-18-29(48)43-31(32(49)20-9-11-22(45)12-10-20)35(52)40-16-27(46)41-25(14-21-15-37-24-7-4-3-6-23(21)24)36(53)44-13-5-8-26(44)33(50)38-17-28(47)42-30/h3-4,6-7,9-12,15,19,25-26,30-32,37,45,49H,5,8,13-14,16-18H2,1-2H3,(H,38,50)(H,39,51)(H,40,52)(H,41,46)(H,42,47)(H,43,48)/t25-,26-,30-,31-,32+/m0/s1

InChIKey: SYBLQDYULNRQHI-SHCYTNQISA-N

Reference

Structure, determination, pharmacological evaluation, and structure-activity studies of a new cyclic peptide substance P antagonist containing the new amino acid 3-prenyl-.beta.-hydroxytyrosine isolated from Aspergillus flavipes

PubChem CID: 124303489

LOTUS: LTS0259079

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Aspergillus flavipes	Aspergillus	Aspergillaceae	Eurotiales	Eurotiomycetes	Ascomycota	Fungi	Eukaryota

Properties Information

Molecule Weight: 732.7950000000002

TPSA？: 272.1

MolLogP？: 3.655

Number of H-Donors: 9

Number of H-Acceptors: 9

RingCount: 5

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi