Regaloside K

Details

• Internal ID: 110e6894-4dfb-4591-8b94-3f17b97f7d07
• Taxonomy: Lipids and lipid-like molecules > Glycerolipids > Glycosylglycerols
• IUPAC Name: [(2S)-3-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES (Canonical): C1=CC(=C(C=C1C=CC(=O)OCC(CO)OC2C(C(C(C(O2)CO)O)O)O)O)O
• SMILES (Isomeric): C1=CC(=C(C=C1/C=C/C(=O)OC[C@H](CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
• InChI: InChI=1S/C18H24O11/c19-6-10(28-18-17(26)16(25)15(24)13(7-20)29-18)8-27-14(23)4-2-9-1-3-11(21)12(22)5-9/h1-5,10,13,15-22,24-26H,6-8H2/b4-2+/t10-,13+,15+,16-,17+,18+/m0/s1
• InChI Key: FJDZFTLKTCOXAV-WDYFMUQCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄O₁₁
• Molecular Weight: 416.40 g/mol
• Exact Mass: 416.13186158 g/mol
• Topological Polar Surface Area (TPSA): 186.00 Ų
• XlogP: -1.40

Synonyms

• HY-N11489
• CS-0648021
• 138772-00-6

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.51%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.31%	91.49%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.20%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.26%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.49%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.43%	89.00%
CHEMBL3194	P02766	Transthyretin	92.30%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.63%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	90.20%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.13%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.46%	97.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.41%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.70%	94.45%

Plants that contains it

• Lilium mackliniae

Cross-Links

• PubChem: 15101908
• LOTUS: LTS0043218
• wikiData: Q104996005