plumbagoside C
AlkaPlorer ID: AK139773
Synonym: None
IUPAC Name: (5S,7R,7aR)-2-[2-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybutyl]-3-imino-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]2CN(CC(O)CCO[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C(=N)N12
InChI: InChI=1S/C20H33N3O8/c1-10(2)5-11-6-13(18(28)29)14-8-22(20(21)23(11)14)7-12(24)3-4-30-19-17(27)16(26)15(25)9-31-19/h5,11-17,19,21,24-27H,3-4,6-9H2,1-2H3,(H,28,29)/t11-,12?,13-,14+,15-,16+,17-,19+/m1/s1
InChIKey: ROCRXXKTPUNFPT-OYNMVNHISA-N
Reference
Guanidine Alkaloids from <i>Plumbago zeylanica</i>
PubChem CID: 71746449
LOTUS: LTS0251109
NPASS: NPC471255
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Plumbago zeylanica | Plumbago | Plumbaginaceae | Caryophyllales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 443.49700000000007
TPSA？: 167.01000000000002
MolLogP？: -1.446729999999996
Number of H-Donors: 6
Number of H-Acceptors: 8
RingCount: 3
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 |