12-methyl-5,7,17,19-tetraoxa-12-azahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁶,²⁰]tetracosa-1(13),2,4(8),9,11,14,16(20),21,23-nonaen-12-ium
AlkaPlorer ID: AK415814
Synonym: None
IUPAC Name: 12-methyl-5,7,17,19-tetraoxa-12-azoniahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),9,11,14,16(20),21,23-nonaene
Structure
SMILES: C[N+]1=CC2=CC3=C(C=C2C2=CC=C4C=C5OCOC5=CC4=C21)OCO3
InChI: InChI=1S/C20H14NO4/c1-21-8-12-5-17-18(24-10-23-17)6-14(12)13-3-2-11-4-16-19(25-9-22-16)7-15(11)20(13)21/h2-8H,9-10H2,1H3/q+1
InChIKey: IUMDBPMWPHHBDU-UHFFFAOYSA-N
Reference
Chemical and Bioactive Constituents from Zanthoxylum simulans
PubChem CID: 356657
LOTUS: LTS0145567
SuperNatural Ⅲ: SN0155646
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 332.3350000000001
TPSA？: 40.8
MolLogP？: 3.428100000000001
Number of H-Donors: 0
Number of H-Acceptors: 4
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Bcl-xL/BAK | IC50 | 19000.0 | nM | 10.1016/j.ejmech.2020.113038 |
| Homo sapiens | MCL1-BAK1 complex | IC50 | 44000.0 | nM | 10.1016/j.ejmech.2020.113038 |