buxippine K
AlkaPlorer ID: AK137564
Synonym: None
IUPAC Name: 1-[(1S,3R,6S,11S,12S,14R,15R,16R)-6-(dimethylamino)-14-hydroxy-12,16-dimethyl-7-methylidene-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]ethanone
Structure
SMILES: C=C1C2CC[C@@H]3[C@]4(CC[C@]5(C)[C@@H](C(C)=O)[C@H](O)C[C@@]35C)C[C@]24CC[C@@H]1N(C)C
InChI: InChI=1S/C25H39NO2/c1-15-17-7-8-20-23(4)13-19(28)21(16(2)27)22(23,3)11-12-25(20)14-24(17,25)10-9-18(15)26(5)6/h17-21,28H,1,7-14H2,2-6H3/t17?,18-,19+,20-,21-,22+,23-,24+,25-/m0/s1
InChIKey: GNRVDDAXIDKEFJ-VOKDCXLQSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Buxus microphylla | Buxus | Buxaceae | Buxales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 385.5920000000002
TPSA？: 40.54
MolLogP？: 4.4455000000000044
Number of H-Donors: 1
Number of H-Acceptors: 3
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HepG2 | IC50 | 57130.0 | nM | 10.1021/np800719h |
| Homo sapiens | K562 | IC50 | 35290.0 | nM | 10.1021/np800719h |