Cyclomicrobuxinine
AlkaPlorer ID: AK015576
Synonym: None
IUPAC Name: 1-[(1S,3R,6S,11S,12S,14R,15R,16R)-14-hydroxy-12,16-dimethyl-6-(methylamino)-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]1NC
InChI: InChI=1S/C24H37NO2/c1-14-16-6-7-19-22(4)12-18(27)20(15(2)26)21(22,3)10-11-24(19)13-23(16,24)9-8-17(14)25-5/h16-20,25,27H,1,6-13H2,2-5H3/t16?,17-,18+,19-,20-,21+,22-,23+,24-/m0/s1
InChIKey: KTASKRCJBXZGMH-PQSHAYBESA-N
Reference
Cytotoxic Triterpenoid Alkaloids from <i>Buxus microphylla</i>
PubChem CID: 45267063
LOTUS: LTS0110182
NPASS: NPC476756
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Buxus microphylla | Buxus | Buxaceae | Buxales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 371.56500000000017
TPSA？: 49.33
MolLogP？: 4.103300000000003
Number of H-Donors: 2
Number of H-Acceptors: 3
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HepG2 | IC50 | 100000.0 | nM | 10.1021/np800719h |
| Homo sapiens | K562 | IC50 | 100000.0 | nM | 10.1021/np800719h |