224577-31-5
AlkaPlorer ID: AK015938
Synonym: 'Pseudotheonamide A1', 'Pseudotheonamide A2', 'Pseudocyclotheonamide A2', 'Pseudocyclotheonamide A1', '224577-33-7'
IUPAC Name: (2S)-N-[(8S,8aR)-3-amino-8a-hydroxy-1-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-8-yl]-1-[(2S)-3-[[2-[(2S,3S,6R)-6-benzyl-3-[(4-hydroxyphenyl)methyl]-5-oxopiperazin-2-yl]acetyl]amino]-2-formamidopropanoyl]pyrrolidine-2-carboxamide
Structure
SMILES: N=C1N=C(O)[C@]2(O)[C@@H](N=C(O)[C@@H]3CCCN3C(=O)[C@H](CN=C(O)C[C@@H]3N[C@H](CC4=CC=CC=C4)C(O)=N[C@H]3CC3=CC=C(O)C=C3)N=CO)CCCN12
InChI: InChI=1S/C36H45N9O8/c37-35-43-34(52)36(53)29(9-5-15-45(35)36)42-32(50)28-8-4-14-44(28)33(51)27(39-20-46)19-38-30(48)18-25-24(16-22-10-12-23(47)13-11-22)41-31(49)26(40-25)17-21-6-2-1-3-7-21/h1-3,6-7,10-13,20,24-29,40,47,53H,4-5,8-9,14-19H2,(H,38,48)(H,39,46)(H,41,49)(H,42,50)(H2,37,43,52)/t24-,25-,26+,27-,28-,29-,36+/m0/s1
InChIKey: OFIXQAFBMUEGPX-XWODQVHISA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Theonella swinhoei | Theonella | Theonellidae | Tetractinellida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 731.8109999999999
TPSA？: 262.84
MolLogP？: 2.1497700000000046
Number of H-Donors: 9
Number of H-Acceptors: 9
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|