Betanidin; 6-O-[β-D-Glucopyranosyl-(1→2)-[3,4-dihydroxycinnamoyl-(→6)]-β-D-glucopyranoside]
AlkaPlorer ID: AK290583
Synonym: None
IUPAC Name: None
Structure
SMILES: O=C(C=CC1=CC=C(O)C(O)=C1)OCC1OC(OC2=CC3=C(C=C2O)CC(C(=O)[O-])[N+]3=CC=C2C=C(C(=O)O)NC(C(=O)O)C2)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O
InChI: InChI=1S/C39H42N2O21/c42-13-26-29(47)31(49)33(51)38(60-26)62-34-32(50)30(48)27(14-58-28(46)4-2-15-1-3-22(43)23(44)9-15)61-39(34)59-25-12-20-17(11-24(25)45)10-21(37(56)57)41(20)6-5-16-7-18(35(52)53)40-19(8-16)36(54)55/h1-7,9,11-12,19,21,26-27,29-34,38-39,42,47-51H,8,10,13-14H2,(H6,43,44,45,46,52,53,54,55,56,57)
InChIKey: NTDUJSZVJBTCPL-UHFFFAOYSA-N
Reference
CAS: 160094-27-9
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Bougainvillea glabra | Bougainvillea | Nyctaginaceae | Caryophyllales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 874.7580000000007
TPSA？: 375.06000000000006
MolLogP？: -4.198599999999992
Number of H-Donors: 12
Number of H-Acceptors: 20
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|