Uncarine E
AlkaPlorer ID: AK001612
Synonym: None
IUPAC Name: methyl (1R,4aR,5aR,6S,10aS)-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate
Structure
SMILES: COC(=O)C1=CO[C@H](C)[C@@H]2CN3CC[C@@]4(C(O)=NC5=C4C=CC=C5)[C@H]3C[C@@H]12
InChI: InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14+,18-,21+/m1/s1
InChIKey: JMIAZDVHNCCPDM-GKELRCLMSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Uncaria macrophylla | Uncaria | Rubiaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| Uncaria rhynchophylla | Uncaria | Rubiaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| Uncaria sinensis | Uncaria | Rubiaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 368.4330000000001
TPSA？: 71.36
MolLogP？: 2.7120000000000006
Number of H-Donors: 1
Number of H-Acceptors: 5
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | DU-145 | GI50 | 114000.0 | nM | 10.1021/np800630k |
| Homo sapiens | ME-180 | GI50 | 67900.0 | nM | 10.1021/np800630k |
| Homo sapiens | NCI-H460 | GI50 | 46100.0 | nM | 10.1021/np800630k |
| Mus musculus | NIH3T3 | GI50 | 62400.0 | nM | 10.1021/np800630k |
| Saccharomyces cerevisiae | Saccharomyces cerevisiae | IC12 | 325.9 | uM | 10.1021/np800630k |
| Saccharomyces cerevisiae | Saccharomyces cerevisiae | IC12 | 380.3 | uM | 10.1021/np800630k |