224577-34-8
AlkaPlorer ID: AK016008
Synonym: 'Pseudotheonamide B2', 'Pseudocyclotheonamide B2'
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-[(1S,4R,9aR)-4-benzyl-1-[(4-hydroxyphenyl)methyl]-3,8-dioxo-1,2,4,6,9,9a-hexahydropyrazino[1,2-c]pyrimidin-7-yl]-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](CN3CN4[C@H](CC5=CC=CC=C5)C(O)=N[C@@H](CC5=CC=C(O)C=C5)[C@H]4CC3=O)N=CO)CCCN12
InChI: InChI=1S/C37H45N9O8/c38-36-42-35(53)37(54)30(9-5-15-46(36)37)41-32(50)27-8-4-14-44(27)34(52)26(39-20-47)19-43-21-45-28(18-31(43)49)25(16-23-10-12-24(48)13-11-23)40-33(51)29(45)17-22-6-2-1-3-7-22/h1-3,6-7,10-13,20,25-30,48,54H,4-5,8-9,14-19,21H2,(H,39,47)(H,40,51)(H,41,50)(H2,38,42,53)/t25-,26-,27-,28+,29+,30-,37+/m0/s1
InChIKey: FJXRGKNIIBTSSQ-UTGIFCKTSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Theonella swinhoei | Theonella | Theonellidae | Tetractinellida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 743.822
TPSA？: 241.76999999999995
MolLogP？: 1.7053700000000045
Number of H-Donors: 7
Number of H-Acceptors: 9
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|