Betanidin; 6-O-[β-D-Glucopyranosyl-(1→2)-[4-hydroxycinnamoyl-(→6)]-β-D-glucopyranosyl-(1→2)-4-hydroxycinnamoyl-(→6)-β-D-glucopyranoside]
AlkaPlorer ID: AK290587
Synonym: None
IUPAC Name: None
Structure
SMILES: O=C(C=CC1=CC=C(O)C=C1)OCC1OC(OC2C(OC3=CC4=C(C=C3O)CC(C(=O)[O-])[N+]4=CC=C3C=C(C(=O)O)NC(C(=O)O)C3)OC(COC(=O)C=CC3=CC=C(O)C=C3)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O
InChI: InChI=1S/C54H58N2O27/c57-20-35-40(63)43(66)46(69)52(79-35)82-48-45(68)42(65)37(22-77-39(62)12-6-24-3-9-28(59)10-4-24)81-54(48)83-47-44(67)41(64)36(21-76-38(61)11-5-23-1-7-27(58)8-2-23)80-53(47)78-34-19-31-26(18-33(34)60)17-32(51(74)75)56(31)14-13-25-15-29(49(70)71)55-30(16-25)50(72)73/h1-15,18-19,30,32,35-37,40-48,52-54,57,63-69H,16-17,20-22H2,(H6,58,59,60,61,62,70,71,72,73,74,75)
InChIKey: GWVVYKNPWXGBSI-UHFFFAOYSA-N
Reference
CAS: 160094-32-6
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Bougainvillea glabra | Bougainvillea | Nyctaginaceae | Caryophyllales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 1167.045000000001
TPSA？: 460.28000000000014
MolLogP？: -4.110099999999989
Number of H-Donors: 14
Number of H-Acceptors: 26
RingCount: 8
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|