None
AlkaPlorer ID: AK324188
Synonym: None
IUPAC Name: (3S,9S,12S,21S,27S)-9,12,21-tribenzyl-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontane-2,8,11,14,17,20,23,26-octone
Structure
SMILES: O=C1[C@H](CC2=CC=CC=C2)N=C(O)[C@H](CC2=CC=CC=C2)N=C(O)CN=C(O)CN=C(O)[C@H](CC2=CC=CC=C2)N=C(O)CN=C(O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN12
InChI: InChI=1S/C43H50N8O8/c52-36-25-45-39(55)31(22-28-12-4-1-5-13-28)47-38(54)27-46-41(57)34-18-10-20-50(34)43(59)35-19-11-21-51(35)42(58)33(24-30-16-8-3-9-17-30)49-40(56)32(48-37(53)26-44-36)23-29-14-6-2-7-15-29/h1-9,12-17,31-35H,10-11,18-27H2,(H,44,52)(H,45,55)(H,46,57)(H,47,54)(H,48,53)(H,49,56)/t31-,32-,33-,34-,35-/m0/s1
InChIKey: CTAITVUKGKYGLX-ZZTWKDBPSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Zanthoxylum riedelianum | Zanthoxylum | Rutaceae | Sapindales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 806.9209999999997
TPSA？: 236.16
MolLogP？: 4.554900000000004
Number of H-Donors: 6
Number of H-Acceptors: 8
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Jurkat | Activity | nan | None | 10.1021/acs.jnatprod.5b00177 |
| None | NON-PROTEIN TARGET | Activity | 20.0 | % | 10.1021/acs.jnatprod.5b00177 |
| None | NON-PROTEIN TARGET | IC50 | 218.0 | nM | 10.1021/acs.jnatprod.5b00177 |