Betanidin; 5-O-[4-Hydroxy-3-methoxy-E-cinnamoyl-(→5)-β-D-apiofuranosyl-(1→2)-β-D-glucopyranoside]
AlkaPlorer ID: AK290590
Synonym: None
IUPAC Name: 4-[(E)-3-[[5-[2-[[2-carboxy-1-[(2E)-2-(2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene]-6-hydroxy-2,3-dihydroindol-1-ium-5-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methoxy]-3-oxoprop-1-enyl]-2-methoxyphenolate
Structure
SMILES: COC1=CC(/C=C/C(=O)OCC2(O)COC(OC3C(OC4=CC5=C(C=C4O)/[N+](=C\C=C4\C=C(C(=O)O)NC(C(=O)O)C4)C(C(=O)O)C5)OC(CO)C(O)C3O)C2O)=CC=C1[O-]
InChI: InChI=1S/C39H42N2O20/c1-56-26-10-17(2-4-24(26)43)3-5-29(45)57-15-39(55)16-58-38(33(39)48)61-32-31(47)30(46)28(14-42)60-37(32)59-27-12-19-11-23(36(53)54)41(22(19)13-25(27)44)7-6-18-8-20(34(49)50)40-21(9-18)35(51)52/h2-8,10,12-13,21,23,28,30-33,37-38,42,46-48,55H,9,11,14-16H2,1H3,(H5,43,44,45,49,50,51,52,53,54)
InChIKey: KNQKLMDWXLOVGM-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Schlumbergera | Cactaceae | Caryophyllales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| Phytolacca americana | Phytolacca | Phytolaccaceae | Caryophyllales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 858.7590000000005
TPSA？: 343.83000000000004
MolLogP？: -2.552199999999994
Number of H-Donors: 10
Number of H-Acceptors: 18
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|