Buxafuranamide
AlkaPlorer ID: AK017759
Synonym: None
IUPAC Name: [(1R,3R,4S,6R,7S,8R,13S,16S,17R,20R)-16-benzamido-7-[(1S)-1-(dimethylamino)ethyl]-13-hydroxy-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icosa-10,14-dien-6-yl] acetate
Structure
SMILES: CC(=O)O[C@@H]1C[C@@]2(C)[C@@H]3C[C@H]4OC[C@@]5(C)[C@@H](NC(=O)C6=CC=CC=C6)C=C[C@@](O)(CC3=CC[C@]2(C)[C@H]1[C@H](C)N(C)C)[C@@H]45
InChI: InChI=1S/C35H48N2O5/c1-21(37(6)7)29-27(42-22(2)38)19-34(5)25-17-26-30-32(3,20-41-26)28(36-31(39)23-11-9-8-10-12-23)14-16-35(30,40)18-24(25)13-15-33(29,34)4/h8-14,16,21,25-30,40H,15,17-20H2,1-7H3,(H,36,39)/t21-,25+,26+,27+,28-,29-,30-,32-,33+,34-,35+/m0/s1
InChIKey: VCPJZJYGJJULKC-YWIVKCBASA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Buxus natalensis | Buxus | Buxaceae | Buxales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 576.7780000000001
TPSA？: 88.1
MolLogP？: 4.761600000000005
Number of H-Donors: 2
Number of H-Acceptors: 6
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Acetylcholinesterase | IC50 | 14000.0 | nM | 10.1021/np100494u |