16H-1,24:6,9-Dietheno-11,15-metheno-2H-pyrido(2',3':17,18)(1,11)dioxacycloeicosino(2,3,4-ij)isoquinolin-12-ol, 3,4,4a,5,16a,17,18,19-octahydro-21,22,26-trimethoxy-4,17-dimethyl-, hydrochloride (1:2), (4aS,16aR)-
AlkaPlorer ID: AK000771
Synonym: None
IUPAC Name: (1S,14R)-20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-ol;dihydrochloride
Structure
SMILES: CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC.Cl.Cl
InChI: InChI=1S/C37H40N2O6.2ClH/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33;;/h6-11,18-21,28-29,40H,12-17H2,1-5H3;2*1H/t28-,29+;;/m0../s1
InChIKey: USRXDYNDPPUBSG-KKXMJGKMSA-N
Reference
PubChem CID: 16217067
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Berberis amurensis | Berberis | Berberidaceae | Ranunculales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 681.6570000000004
TPSA？: 72.86000000000001
MolLogP？: 7.703000000000008
Number of H-Donors: 1
Number of H-Acceptors: 8
RingCount: 8
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Electrophorus electricus | Acetylcholinesterase | Inhibition | 11.41 | % | 10.1016/j.bmc.2012.09.040 |
| Equus caballus | Cholinesterase | Inhibition | 68.49 | % | 10.1016/j.bmc.2012.09.040 |
| Homo sapiens | A549 | IC50 | 39720.0 | nM | 10.1016/j.ejmech.2012.04.042 |
| Homo sapiens | K562 | IC50 | 4000.0 | nM | 10.1016/j.ejmech.2012.04.042 |
| Mus musculus | L1210 | IC50 | 2730.0 | nM | 10.1016/j.ejmech.2012.04.042 |