Buxalongifolamidine
AlkaPlorer ID: AK011516
Synonym: None
IUPAC Name: [(3R,6S,7S,8S,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),4-dienyl] acetate
Structure
SMILES: CC(=O)O[C@@H]1C[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(CO)[C@@H](NC(=O)C5=CC=CC=C5)C=C[C@]4(O)CC3=CC[C@]2(C)[C@H]1[C@H](C)N(C)C
InChI: InChI=1S/C35H50N2O5/c1-22(37(6)7)30-27(42-23(2)39)20-34(5)26-13-14-28-32(3,21-38)29(36-31(40)24-11-9-8-10-12-24)16-18-35(28,41)19-25(26)15-17-33(30,34)4/h8-12,15-16,18,22,26-30,38,41H,13-14,17,19-21H2,1-7H3,(H,36,40)/t22-,26+,27+,28-,29-,30-,32-,33+,34-,35-/m0/s1
InChIKey: SQULXMOMDPJQNT-QCFSPYGNSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Buxus balearica | Buxus | Buxaceae | Buxales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 578.7940000000002
TPSA？: 99.1
MolLogP？: 4.745200000000005
Number of H-Donors: 3
Number of H-Acceptors: 6
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Acetylcholinesterase | IC50 | 30200.0 | nM | 10.1021/np100494u |