[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 4-hydroxy-2-methylidenebutanoate

Details

• Internal ID: 9382707a-cca7-4468-9c5e-4e6be8304806
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 4-hydroxy-2-methylidenebutanoate
• SMILES (Canonical): C=C(CCO)C(=O)OCC1C(C(C(C(O1)OC2=CC=C(C=C2)O)O)O)O
• SMILES (Isomeric): C=C(CCO)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)O)O)O)O
• InChI: InChI=1S/C17H22O9/c1-9(6-7-18)16(23)24-8-12-13(20)14(21)15(22)17(26-12)25-11-4-2-10(19)3-5-11/h2-5,12-15,17-22H,1,6-8H2/t12-,13-,14+,15-,17-/m1/s1
• InChI Key: GHQJJMWIUKOMBZ-OWVAZHOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₉
• Molecular Weight: 370.40 g/mol
• Exact Mass: 370.12638228 g/mol
• Topological Polar Surface Area (TPSA): 146.00 Ų
• XlogP: -0.50

Synonyms

There are no found synonyms.

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	98.14%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.03%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.15%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.20%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	85.27%	94.73%
CHEMBL226	P30542	Adenosine A1 receptor	82.73%	95.93%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.53%	94.00%
CHEMBL2581	P07339	Cathepsin D	81.48%	98.95%
CHEMBL4208	P20618	Proteasome component C5	80.88%	90.00%

Plants that contains it

• Toronia toru

Cross-Links

• PubChem: 10474289
• LOTUS: LTS0019517
• wikiData: Q105008676