buxmicrophylline E
AlkaPlorer ID: AK140346
Synonym: None
IUPAC Name: [(1S,3R,6S,7S,11S,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate
Structure
SMILES: C[C@@H]([C@H]1[C@H](OC(=O)C2=CC=CC=C2)C[C@@]2(C)[C@@H]3CCC4[C@@]5(CC[C@H](NC(=O)C6=CC=CC=C6)[C@@]4(C)CO)C[C@@]35CC[C@]12C)N(C)C
InChI: InChI=1S/C40H54N2O4/c1-26(42(5)6)33-29(46-35(45)28-15-11-8-12-16-28)23-38(4)31-18-17-30-36(2,25-43)32(41-34(44)27-13-9-7-10-14-27)19-20-39(30)24-40(31,39)22-21-37(33,38)3/h7-16,26,29-33,43H,17-25H2,1-6H3,(H,41,44)/t26-,29+,30?,31-,32-,33-,36-,37+,38-,39+,40-/m0/s1
InChIKey: BGXQOXKJFCPHSX-KOLHAFENSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Buxus microphylla | Buxus | Buxaceae | Buxales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 626.882
TPSA？: 78.86999999999999
MolLogP？: 6.982100000000009
Number of H-Donors: 2
Number of H-Acceptors: 5
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HepG2 | IC50 | 39660.0 | nM | 10.1021/np800719h |
| Homo sapiens | K562 | IC50 | 100000.0 | nM | 10.1021/np800719h |