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

Details

• Internal ID: 7a651032-bbf7-4852-ae8d-e27f05ba4339
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides
• IUPAC Name: (2S,3S,4R,5R,6R)-2-[[(1S,4aS,7aS)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): C1C=C(C2C1C=COC2OC3C(C(C(C(O3)CO)O)O)O)CO
• SMILES (Isomeric): C1C=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/C15H22O8/c16-5-8-2-1-7-3-4-21-14(10(7)8)23-15-13(20)12(19)11(18)9(6-17)22-15/h2-4,7,9-20H,1,5-6H2/t7-,9+,10-,11-,12+,13-,14-,15-/m0/s1
• InChI Key: FCHJZJFIDNMNBS-PPWUYBSSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₈
• Molecular Weight: 330.33 g/mol
• Exact Mass: 330.13146766 g/mol
• Topological Polar Surface Area (TPSA): 129.00 Ų
• XlogP: -1.90

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	97.06%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.54%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.64%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	80.12%	94.73%

Plants that contains it

• Plantago sempervirens

Cross-Links

• PubChem: 154496238
• LOTUS: LTS0113659
• wikiData: Q104993151