Tilivalline
AlkaPlorer ID: AK077449
Synonym: None
IUPAC Name: (6S,6aS)-4-hydroxy-6-(1H-indol-3-yl)-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
Structure
SMILES: O=C1C2=C(N[C@@H](C3=CNC4=CC=CC=C34)[C@@H]3CCCN13)C(O)=CC=C2
InChI: InChI=1S/C20H19N3O2/c24-17-9-3-6-13-19(17)22-18(16-8-4-10-23(16)20(13)25)14-11-21-15-7-2-1-5-12(14)15/h1-3,5-7,9,11,16,18,21-22,24H,4,8,10H2/t16-,18-/m0/s1
InChIKey: AJZNARCWDDMOPL-WMZOPIPTSA-N
Reference
Tilivalline, a new pyrrolo[2, 1-c][1,4] benzodiazepine metabolite from klebsiella
PubChem CID: 128363
CAS: 80279-24-9
LOTUS: LTS0169746
{NPAtlas: NPA020306
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Klebsiella | Enterobacteriaceae | Enterobacterales | Gammaproteobacteria | Pseudomonadota | None | Bacteria |
Properties Information
Molecule Weight: 333.391
TPSA？: 68.36
MolLogP？: 3.6449000000000025
Number of H-Donors: 3
Number of H-Acceptors: 3
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|