(2R,3R,4S,5S,6R)-2-[(3E,5S,6R,11E)-1,6-dihydroxytrideca-3,11-dien-7,9-diyn-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: b17ec208-6dca-4273-bd87-be15d6922f20
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[(3E,5S,6R,11E)-1,6-dihydroxytrideca-3,11-dien-7,9-diyn-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC=CC#CC#CC(C(C=CCCO)OC1C(C(C(C(O1)CO)O)O)O)O
• SMILES (Isomeric): C/C=C/C#CC#C[C@H]([C@H](/C=C/CCO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
• InChI: InChI=1S/C19H26O8/c1-2-3-4-5-6-9-13(22)14(10-7-8-11-20)26-19-18(25)17(24)16(23)15(12-21)27-19/h2-3,7,10,13-25H,8,11-12H2,1H3/b3-2+,10-7+/t13-,14+,15-,16-,17+,18-,19-/m1/s1
• InChI Key: DENOGTWTGDLIBH-AUKYLBJGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₈
• Molecular Weight: 382.40 g/mol
• Exact Mass: 382.16276778 g/mol
• Topological Polar Surface Area (TPSA): 140.00 Ų
• XlogP: -0.90

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	94.89%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.51%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.37%	99.17%
CHEMBL226	P30542	Adenosine A1 receptor	89.64%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.81%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	87.11%	94.73%
CHEMBL2581	P07339	Cathepsin D	86.89%	98.95%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.16%	96.38%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.16%	98.75%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.83%	97.36%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	84.77%	97.47%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.54%	96.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.44%	86.92%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.85%	96.47%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	81.55%	92.32%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.04%	95.89%

Plants that contains it

• Dialypetalum floribundum

Cross-Links

• PubChem: 163187740
• LOTUS: LTS0039420
• wikiData: Q104977392