Tilivalline
AlkaPlorer ID: AK316103
Synonym: 1,2,3,10,11,11a-Hexahydro-9-hydroxy-11-(1H-indol-3-yl)-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one
IUPAC Name: 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(NC(C3=CNC4=CC=CC=C34)C3CCCN13)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
InChIKey: AJZNARCWDDMOPL-UHFFFAOYSA-N
Reference
Tilivalline, a new pyrrolo[2, 1-c][1,4] benzodiazepine metabolite from klebsiella
PubChem CID: 14314372
CAS: 84573-10-4
LOTUS: LTS0111656
COCONUT: CNP0172557.1
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Xenorhabdus eapokensis | Xenorhabdus | Morganellaceae | Enterobacterales | Gammaproteobacteria | Pseudomonadota | None | Bacteria |
| Klebsiella oxytoca | 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 |
|---|