buxmicrophylline G
AlkaPlorer ID: AK082447
Synonym: None
IUPAC Name: (E)-N-[(1S,3R,6S,7S,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide
Structure
SMILES: COC1=C(O)C=C(/C=C/C(=O)N[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]3(C)[C@@H]5CCC4[C@]2(C)CO)C=C1
InChI: InChI=1S/C36H54N2O5/c1-22(38(5)6)31-25(41)19-34(4)28-12-11-27-32(2,21-39)29(14-15-35(27)20-36(28,35)17-16-33(31,34)3)37-30(42)13-9-23-8-10-26(43-7)24(40)18-23/h8-10,13,18,22,25,27-29,31,39-41H,11-12,14-17,19-21H2,1-7H3,(H,37,42)/b13-9+/t22-,25+,27?,28-,29-,31-,32-,33+,34-,35+,36-/m0/s1
InChIKey: PGSGUFFVLOKDAE-DQDJTOMWSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Buxus microphylla | Buxus | Buxaceae | Buxales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 594.8370000000003
TPSA？: 102.26
MolLogP？: 5.231200000000007
Number of H-Donors: 4
Number of H-Acceptors: 6
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HepG2 | IC50 | 890.0 | nM | 10.1021/np800719h |
| Homo sapiens | K562 | IC50 | 4440.0 | nM | 10.1021/np800719h |