Holarrhesine
AlkaPlorer ID: AK061074
Synonym: ''
IUPAC Name: [(1R,2S,5S,6S,9S,10R,12S,13R,16S)-6,7,13-trimethyl-16-(methylamino)-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-yl] 4-methylpent-3-enoate
Structure
SMILES: CN[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5[C@H](C)N(C)C[C@@]54[C@H](OC(=O)CC=C(C)C)C[C@@H]32)C1
InChI: InChI=1S/C29H46N2O2/c1-18(2)7-12-27(32)33-26-16-25-22(9-8-20-15-21(30-5)13-14-28(20,25)4)24-11-10-23-19(3)31(6)17-29(23,24)26/h7-8,19,21-26,30H,9-17H2,1-6H3/t19-,21-,22-,23+,24-,25-,26+,28-,29+/m0/s1
InChIKey: BJEAHAPLWWPUQZ-XGHHNQJOSA-N
Source
Properties Information
Molecule Weight: 454.6990000000004
TPSA？: 41.57
MolLogP？: 5.345400000000006
Number of H-Donors: 1
Number of H-Acceptors: 4
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Plasmodium falciparum | Plasmodium falciparum | IC50 | 970.0 | nM | 10.1016/j.bmcl.2005.03.021 |
| Rattus norvegicus | Rattus norvegicus | Selectivity index | 7.7 | uM | 10.1016/j.bmcl.2005.03.021 |
| None | NON-PROTEIN TARGET | IC50 | 7490.0 | nM | 10.1016/j.bmcl.2005.03.021 |