(6As)-Actinodaphnine
AlkaPlorer ID: AK004881
Synonym: None
IUPAC Name: (12S)-17-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-16-ol;2,2,2-trifluoroacetic acid
Structure
SMILES: COC1=C(C=C2C[C@H]3C4=C(C2=C1)C5=C(C=C4CCN3)OCO5)O.C(=O)(C(F)(F)F)O
InChI: InChI=1S/C18H17NO4.C2HF3O2/c1-21-14-7-11-10(5-13(14)20)4-12-16-9(2-3-19-12)6-15-18(17(11)16)23-8-22-15;3-2(4,5)1(6)7/h5-7,12,19-20H,2-4,8H2,1H3;(H,6,7)/t12-;/m0./s1
InChIKey: BJHFMIMJGXQEOR-YDALLXLXSA-N
Reference
Chemical investigation of drug-like compounds from the Australian tree, Neolitsea dealbata
PubChem CID: 16215788
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Neolitsea dealbata | Neolitsea | Lauraceae | Laurales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 425.3590000000001
TPSA？: 97.25000000000001
MolLogP？: 3.172700000000001
Number of H-Donors: 3
Number of H-Acceptors: 6
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | IC50 | 16000.0 | nM | 10.1016/j.bmcl.2010.07.100 |
| Homo sapiens | HeLa | IC50 | 28100.0 | nM | 10.1016/j.bmcl.2010.07.100 |
| Homo sapiens | LNCaP | IC50 | 27400.0 | nM | 10.1016/j.bmcl.2010.07.100 |
| Homo sapiens | MCF7 | Inhibition | 52.0 | % | 10.1016/j.bmcl.2010.07.100 |
| Homo sapiens | NFF | IC50 | 100000.0 | nM | 10.1016/j.bmcl.2010.07.100 |
| Homo sapiens | PC-3 | IC50 | 36400.0 | nM | 10.1016/j.bmcl.2010.07.100 |
| None | ADMET | Inhibition | 55.0 | % | 10.1016/j.bmcl.2010.07.100 |