Regaloside B

Details

• Internal ID: 61721297-4b86-4223-996c-b01802e2016e
• Taxonomy: Lipids and lipid-like molecules > Glycerolipids > Glycosylglycerols
• IUPAC Name: [(2S)-3-acetyloxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES (Canonical): CC(=O)OCC(COC(=O)C=CC1=CC=C(C=C1)O)OC2C(C(C(C(O2)CO)O)O)O
• SMILES (Isomeric): CC(=O)OC[C@@H](COC(=O)/C=C/C1=CC=C(C=C1)O)OC2C(C(C(C(O2)CO)O)O)O
• InChI: InChI=1S/C20H26O11/c1-11(22)28-9-14(30-20-19(27)18(26)17(25)15(8-21)31-20)10-29-16(24)7-4-12-2-5-13(23)6-3-12/h2-7,14-15,17-21,23,25-27H,8-10H2,1H3/b7-4+/t14-,15?,17?,18?,19?,20?/m0/s1
• InChI Key: YQKQOLPNKNHLBO-KRJCNZRASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₁₁
• Molecular Weight: 442.40 g/mol
• Exact Mass: 442.14751164 g/mol
• Topological Polar Surface Area (TPSA): 172.00 Ų
• XlogP: -0.50

Synonyms

• 114420-67-6
• NSC627041
• [(2S)-3-acetyloxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
• DTXSID20420049
• NSC-627041
• D85206

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	98.30%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.02%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.46%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.92%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	92.67%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	92.19%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.11%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.75%	89.00%
CHEMBL2581	P07339	Cathepsin D	90.06%	98.95%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	89.13%	89.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.19%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.33%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.93%	97.09%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	83.52%	85.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.25%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	80.76%	83.82%

Plants that contains it

• Lilium auratum
• Lilium brownii
• Lilium mackliniae
• Lilium regale

Cross-Links

• PubChem: 5459143
• LOTUS: LTS0257262
• wikiData: Q82231306