Buxmicrophylline F
AlkaPlorer ID: AK129952
Synonym: '(+)-Buxmicrophylline F'
IUPAC Name: [(1S,3R,6S,7S,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-(2-methylpropanoylamino)-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-enyl] benzoate
Structure
SMILES: CC(C)C(=O)N[C@H]1CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@H](C)N(C)C)[C@H](OC(=O)C5=CC=CC=C5)C[C@@]2(C)[C@@H]4C=CC3[C@]1(C)CO
InChI: InChI=1S/C37H54N2O4/c1-23(2)31(41)38-29-16-17-36-21-37(36)19-18-34(5)30(24(3)39(7)8)26(43-32(42)25-12-10-9-11-13-25)20-35(34,6)28(37)15-14-27(36)33(29,4)22-40/h9-15,23-24,26-30,40H,16-22H2,1-8H3,(H,38,41)/t24-,26+,27?,28-,29-,30-,33-,34+,35-,36+,37-/m0/s1
InChIKey: UNALXIWYSATRFG-FXMLJFDXSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Buxus microphylla | Buxus | Buxaceae | Buxales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 590.8490000000002
TPSA？: 78.87
MolLogP？: 6.100300000000008
Number of H-Donors: 2
Number of H-Acceptors: 5
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HepG2 | IC50 | 20130.0 | nM | 10.1021/np800719h |
| Homo sapiens | K562 | IC50 | 2950.0 | nM | 10.1021/np800719h |