(2S,3R,4S,5S,6R)-2-[[(1S,4aR,5R,7aS)-5-ethoxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 8cce6703-32b9-4d52-9f77-edd1d71c83e9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[[(1S,4aR,5R,7aS)-5-ethoxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CCOC1C=C(C2C1C=COC2OC3C(C(C(C(O3)CO)O)O)O)CO
• SMILES (Isomeric): CCO[C@H]1C=C([C@@H]2[C@H]1C=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO
• InChI: InChI=1S/C17H26O9/c1-2-23-10-5-8(6-18)12-9(10)3-4-24-16(12)26-17-15(22)14(21)13(20)11(7-19)25-17/h3-5,9-22H,2,6-7H2,1H3/t9-,10-,11+,12+,13+,14-,15+,16-,17-/m0/s1
• InChI Key: VXDHAHZSQCXFQK-NNDKEVITSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₉
• Molecular Weight: 374.40 g/mol
• Exact Mass: 374.15768240 g/mol
• Topological Polar Surface Area (TPSA): 138.00 Ų
• XlogP: -2.10

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.72%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.92%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	89.01%	94.73%
CHEMBL226	P30542	Adenosine A1 receptor	85.09%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.61%	97.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.55%	86.92%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.09%	94.00%
CHEMBL2996	Q05655	Protein kinase C delta	81.88%	97.79%

Plants that contains it

• Pedicularis rex

Cross-Links

• PubChem: 101453906
• LOTUS: LTS0157989
• wikiData: Q105298430