(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2E)-3-(hydroxymethyl)-7-methylocta-2,6-dienoxy]oxane-3,4,5-triol

Details

• Internal ID: d790fe1f-6bf0-4890-aa61-b6a9fc63fc33
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2E)-3-(hydroxymethyl)-7-methylocta-2,6-dienoxy]oxane-3,4,5-triol
• SMILES (Canonical): CC(=CCCC(=CCOC1C(C(C(C(O1)CO)O)O)O)CO)C
• SMILES (Isomeric): CC(=CCC/C(=C\CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/CO)C
• InChI: InChI=1S/C16H28O7/c1-10(2)4-3-5-11(8-17)6-7-22-16-15(21)14(20)13(19)12(9-18)23-16/h4,6,12-21H,3,5,7-9H2,1-2H3/b11-6+/t12-,13-,14+,15-,16-/m1/s1
• InChI Key: SFENAQUWRVRAGF-WEEFHGENSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₈O₇
• Molecular Weight: 332.39 g/mol
• Exact Mass: 332.18350323 g/mol
• Topological Polar Surface Area (TPSA): 120.00 Ų
• XlogP: -0.10

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	95.23%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.08%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	89.86%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.72%	99.17%
CHEMBL2581	P07339	Cathepsin D	82.30%	98.95%

Plants that contains it

• Eupatorium chinense

Cross-Links

• PubChem: 163193579
• LOTUS: LTS0073598
• wikiData: Q105251706