Bufotenine; Nb-Oxide
AlkaPlorer ID: AK291147
Synonym: Bufotenine N-oxide
IUPAC Name: 2-(5-hydroxy-1H-indol-3-yl)-N,N-dimethylethanamine oxide
Structure
SMILES: C[N+](C)([O-])CCC1=CNC2=CC=C(O)C=C12
InChI: InChI=1S/C12H16N2O2/c1-14(2,16)6-5-9-8-13-12-4-3-10(15)7-11(9)12/h3-4,7-8,13,15H,5-6H2,1-2H3
InChIKey: UADOMBGQYQPICP-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Piptadenia | Fabaceae | Fabales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 220.272
TPSA？: 59.08
MolLogP？: 1.9902
Number of H-Donors: 2
Number of H-Acceptors: 2
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Hepatitis B virus | Hepatitis B virus | IC50 | 1000.0 | nM | 10.1016/j.bmc.2011.04.004 |
| None | ADMET | CC50 | 25000.0 | nM | 10.1016/j.bmc.2011.04.004 |
| None | Unchecked | Ratio CC50/IC50 | 25.0 | None | 10.1016/j.bmc.2011.04.004 |