Axisothiocyanate 3
AlkaPlorer ID: AK048011
Synonym: '', 'Axisothiocyanate 3', '59633-81-7'
IUPAC Name: (5S,6R,9S,10R)-10-isothiocyanato-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-ene
Structure
SMILES: CC1=C[C@]2(CC1)[C@H](C)CC[C@@H](C(C)C)[C@H]2N=C=S
InChI: InChI=1S/C16H25NS/c1-11(2)14-6-5-13(4)16(15(14)17-10-18)8-7-12(3)9-16/h9,11,13-15H,5-8H2,1-4H3/t13-,14+,15-,16-/m1/s1
InChIKey: QEUKPIZJCSOXDW-QKPAOTATSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 263.45
TPSA？: 12.36
MolLogP？: 4.8864000000000045
Number of H-Donors: 0
Number of H-Acceptors: 2
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | KB | IC50 | 20.0 | ug.mL-1 | 10.1021/np50090a014 |
| Plasmodium falciparum | Plasmodium falciparum | EC50 | 11800.0 | nM | 10.1016/j.bmc.2020.115678 |
| Plasmodium falciparum | Plasmodium falciparum | IC50 | 3.11 | ug.mL-1 | 10.1021/np50090a014 |
| Plasmodium falciparum | Plasmodium falciparum | IC50 | 12.34 | ug.mL-1 | 10.1021/np50090a014 |