Betanidin; 6-O-[β-D-Glucopyranosyl-(1→2)-[4-hydroxycinnamoyl-(→6)]-β-D-glucopyranosyl-(1→2)-3,4-dihydroxycinnamoyl-(→6)-β-D-glucopyranoside]
AlkaPlorer ID: AK290586
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(O)=C3)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O
InChI: InChI=1S/C54H58N2O28/c57-19-35-40(64)43(67)46(70)52(80-35)83-48-45(69)42(66)37(21-77-38(62)9-4-22-1-6-26(58)7-2-22)82-54(48)84-47-44(68)41(65)36(20-78-39(63)10-5-23-3-8-31(59)32(60)15-23)81-53(47)79-34-18-29-25(17-33(34)61)16-30(51(75)76)56(29)12-11-24-13-27(49(71)72)55-28(14-24)50(73)74/h1-13,15,17-18,28,30,35-37,40-48,52-54,57,64-70H,14,16,19-21H2,(H7,58,59,60,61,62,63,71,72,73,74,75,76)
InChIKey: MEIASFAOUDBQDI-UHFFFAOYSA-N
Reference
CAS: 160094-31-5
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Bougainvillea glabra | Bougainvillea | Nyctaginaceae | Caryophyllales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 1183.0440000000008
TPSA？: 480.51000000000016
MolLogP？: -4.404499999999987
Number of H-Donors: 15
Number of H-Acceptors: 27
RingCount: 8
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|