Molecule

3-Hydroxy-2-methylbutanoic acid; (2ξ,3ξ)-form, Nitrile, O-[3,4,5-trihydroxybenzoyl-(→6)-β-D-glucopyranoside]

AlkaPlorer ID: AK301440

Synonym: Supinanitriloside D

IUPAC Name: [6-(3-cyanobutan-2-yloxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Structure

SMILES: CC(C#N)C(C)OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O

InChI: InChI=1S/C18H23NO10/c1-7(5-19)8(2)28-18-16(25)15(24)14(23)12(29-18)6-27-17(26)9-3-10(20)13(22)11(21)4-9/h3-4,7-8,12,14-16,18,20-25H,6H2,1-2H3

InChIKey: BJSQAZHGKQFORZ-UHFFFAOYSA-N

Reference

Supinaionosides A and B: Megastigmane Glucosides and Supinanitrilosides A-F: Hydroxynitrile Glucosides from the Whole Plants of Euphorbia supina RAFINESQUE

PubChem CID: 74950336

LOTUS: LTS0234368

COCONUT: CNP0195996.2

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Euphorbia supina	Euphorbia	Euphorbiaceae	Malpighiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 413.379

TPSA？: 189.93

MolLogP？: -0.6674200000000003

Number of H-Donors: 6

Number of H-Acceptors: 11

RingCount: 2

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi