Plumbagine E
AlkaPlorer ID: AK139806
Synonym: None
IUPAC Name: (E,2R)-2-[(4R)-2-amino-1-(2,4-dihydroxybutyl)-4,5-dihydroimidazol-4-yl]-7-hydroxy-6-methylhept-5-enoic acid
Structure
SMILES: C/C(=C\CC[C@@H](C(=O)O)[C@@H]1CN(CC(O)CCO)C(=N)N1)CO
InChI: InChI=1S/C15H27N3O5/c1-10(9-20)3-2-4-12(14(22)23)13-8-18(15(16)17-13)7-11(21)5-6-19/h3,11-13,19-21H,2,4-9H2,1H3,(H2,16,17)(H,22,23)/b10-3+/t11?,12-,13+/m1/s1
InChIKey: OVBUHDGPEBMHDL-CSKSLPEHSA-N
Reference
Guanidine Alkaloids from <i>Plumbago zeylanica</i>
PubChem CID: 73346001
LOTUS: LTS0055335
NPASS: NPC471259
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Plumbago zeylanica | Plumbago | Plumbaginaceae | Caryophyllales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 329.397
TPSA？: 137.11
MolLogP？: -0.6421299999999976
Number of H-Donors: 6
Number of H-Acceptors: 5
RingCount: 1
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | MDA-MB-231 | IC50 | 10000.0 | nM | 10.1021/np400235s |
| Homo sapiens | PANC-1 | IC50 | 10000.0 | nM | 10.1021/np400235s |