Plumbagine B
AlkaPlorer ID: AK129061
Synonym: None
IUPAC Name: (5S,7R,7aR)-3-amino-5-(2-methylprop-1-enyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole-7-carboxylic acid
Structure
SMILES: CC(C)=C[C@@H]1C[C@@H](C(=O)O)[C@@H]2CNC(=N)N12
InChI: InChI=1S/C11H17N3O2/c1-6(2)3-7-4-8(10(15)16)9-5-13-11(12)14(7)9/h3,7-9H,4-5H2,1-2H3,(H2,12,13)(H,15,16)/t7-,8-,9+/m1/s1
InChIKey: HTHPXYZWUCIUIR-HLTSFMKQSA-N
Reference
Guanidine Alkaloids from <i>Plumbago zeylanica</i>
PubChem CID: 71746250
LOTUS: LTS0139350
NPASS: NPC3604
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Plumbago zeylanica | Plumbago | Plumbaginaceae | Caryophyllales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 223.276
TPSA？: 76.42
MolLogP？: 0.6342700000000001
Number of H-Donors: 3
Number of H-Acceptors: 2
RingCount: 2
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 |