(6Ar)-Roemerine
AlkaPlorer ID: AK000566
Synonym: None
IUPAC Name: (12R)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene;2,2,2-trifluoroacetic acid
Structure
SMILES: CN1CCC2=CC3=C(C4=C2[C@H]1CC5=CC=CC=C54)OCO3.C(=O)(C(F)(F)F)O
InChI: InChI=1S/C18H17NO2.C2HF3O2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17;3-2(4,5)1(6)7/h2-5,9,14H,6-8,10H2,1H3;(H,6,7)/t14-;/m1./s1
InChIKey: OFYPLELITXFTED-PFEQFJNWSA-N
Reference
Chemical investigation of drug-like compounds from the Australian tree, Neolitsea dealbata
PubChem CID: 54580921
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Neolitsea dealbata | Neolitsea | Lauraceae | Laurales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 393.3610000000001
TPSA？: 59.0
MolLogP？: 3.8007000000000026
Number of H-Donors: 1
Number of H-Acceptors: 4
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | IC50 | 3400.0 | nM | 10.1016/j.bmcl.2010.07.100 |
| Homo sapiens | HeLa | IC50 | 16600.0 | nM | 10.1016/j.bmcl.2010.07.100 |
| Homo sapiens | LNCaP | IC50 | 12700.0 | nM | 10.1016/j.bmcl.2010.07.100 |
| Homo sapiens | MCF7 | IC50 | 17700.0 | nM | 10.1016/j.bmcl.2010.07.100 |
| Homo sapiens | NFF | IC50 | 15200.0 | nM | 10.1016/j.bmcl.2010.07.100 |
| Homo sapiens | PC-3 | IC50 | 7700.0 | nM | 10.1016/j.bmcl.2010.07.100 |
| None | ADMET | IC50 | 15900.0 | nM | 10.1016/j.bmcl.2010.07.100 |