WIN 68577
AlkaPlorer ID: AK026754
Synonym: 'WIN 68577'
IUPAC Name: (3S,9S,15S,21S)-9-[(S)-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]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)CNC(=O)[C@H]([C@@H](O)C2=CC=C(O)C=C2)NC(=O)CNC1=O
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-BSVNZDPISA-N
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？: 251.16
MolLogP？: -1.3867999999999907
Number of H-Donors: 9
Number of H-Acceptors: 9
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A2780 | Activity | nan | None | 10.1021/acs.jnatprod.0c00344 |
| Staphylococcus aureus | Staphylococcus aureus | Activity | nan | None | 10.1021/acs.jnatprod.0c00344 |
| Staphylococcus aureus | Staphylococcus aureus | MIC | 10.0 | ug.mL-1 | 10.1021/acs.jnatprod.0c00344 |
| None | Unchecked | IC50 | 10300.0 | nM | 10.1021/acs.jnatprod.0c00344 |