Betanidin; 5-O-[4-Hydroxy-3-methoxy-E-cinnamoyl-(→5)-β-D-apiofuranosyl-(1→2)-6-O-malonyl-β-D-glucopyranoside]
AlkaPlorer ID: AK290591
Synonym: None
IUPAC Name: None
Structure
SMILES: COC1=CC(C=CC(=O)OCC2(O)COC(OC3C(OC4=CC5=C(C=C4O)[N+](=CC=C4C=C(C(=O)O)NC(C(=O)O)C4)C(C(=O)[O-])C5)OC(COC(=O)CC(=O)O)C(O)C3O)C2O)=CC=C1O
InChI: InChI=1S/C42H44N2O23/c1-61-27-10-18(2-4-25(27)45)3-5-31(49)63-16-42(60)17-64-41(36(42)53)67-35-34(52)33(51)29(15-62-32(50)14-30(47)48)66-40(35)65-28-12-20-11-24(39(58)59)44(23(20)13-26(28)46)7-6-19-8-21(37(54)55)43-22(9-19)38(56)57/h2-8,10,12-13,22,24,29,33-36,40-41,51-53,60H,9,11,14-17H2,1H3,(H6,45,46,47,48,49,54,55,56,57,58,59)
InChIKey: VUFHZULDCWGVTP-UHFFFAOYSA-N
Reference
CAS: 290313-68-7
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Schlumbergera | Cactaceae | Caryophyllales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 944.8050000000004
TPSA？: 387.2000000000001
MolLogP？: -3.22929999999999
Number of H-Donors: 10
Number of H-Acceptors: 21
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|