(2Z,6Z)-2,6-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-2,6-dienoic acid

Details

• Internal ID: d11c9216-b3bb-435c-b6f5-59414b910114
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: (2Z,6Z)-2,6-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-2,6-dienoic acid
• SMILES (Canonical): CC(=CCOC1C(C(C(C(O1)CO)O)O)O)CCC=C(C)C(=O)O
• SMILES (Isomeric): C/C(=C/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/CC/C=C(/C)\C(=O)O
• InChI: InChI=1S/C16H26O8/c1-9(4-3-5-10(2)15(21)22)6-7-23-16-14(20)13(19)12(18)11(8-17)24-16/h5-6,11-14,16-20H,3-4,7-8H2,1-2H3,(H,21,22)/b9-6-,10-5-/t11-,12-,13+,14-,16-/m1/s1
• InChI Key: ASZSYMZCLJJNIT-JWEGIOBXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₆O₈
• Molecular Weight: 346.37 g/mol
• Exact Mass: 346.16276778 g/mol
• Topological Polar Surface Area (TPSA): 137.00 Ų
• XlogP: 0.00

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	94.75%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.24%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	91.15%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.78%	99.17%
CHEMBL2581	P07339	Cathepsin D	85.82%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.54%	96.00%
CHEMBL5255	O00206	Toll-like receptor 4	83.50%	92.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.48%	93.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163024060
• LOTUS: LTS0208183
• wikiData: Q104918223