plumbagoside D
AlkaPlorer ID: AK139784
Synonym: None
IUPAC Name: (2R)-2-[(4R)-2-amino-1-[2-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybutyl]-4,5-dihydroimidazol-4-yl]-3-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]propanoic acid
Structure
SMILES: CC1=C[C@@H](C[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)N2)OC1=O
InChI: InChI=1S/C20H31N3O10/c1-9-4-11(33-18(9)30)5-12(17(28)29)13-7-23(20(21)22-13)6-10(24)2-3-31-19-16(27)15(26)14(25)8-32-19/h4,10-16,19,24-27H,2-3,5-8H2,1H3,(H2,21,22)(H,28,29)/t10?,11-,12+,13-,14+,15-,16+,19-/m0/s1
InChIKey: GSQGGVXWVLMSPQ-MDYKANHUSA-N
Reference
Guanidine Alkaloids from <i>Plumbago zeylanica</i>
PubChem CID: 71746628
LOTUS: LTS0080840
NPASS: NPC471256
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Plumbago zeylanica | Plumbago | Plumbaginaceae | Caryophyllales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 473.4790000000001
TPSA？: 202.1
MolLogP？: -2.6358299999999946
Number of H-Donors: 7
Number of H-Acceptors: 10
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 |