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

Details

• Internal ID: aca453b3-8c78-48d6-904a-104b31bc7c68
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (2S,3S,4R,5R,6R)-2-[[(1R,4aS,5S,7aS)-5-hydroxy-4-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1=COC(C2C1C(C=C2)O)OC3C(C(C(C(O3)CO)O)O)O
• SMILES (Isomeric): CC1=CO[C@@H]([C@@H]2[C@@H]1[C@H](C=C2)O)O[C@H]3[C@H]([C@@H]([C@H]([C@H](O3)CO)O)O)O
• InChI: InChI=1S/C15H22O8/c1-6-5-21-14(7-2-3-8(17)10(6)7)23-15-13(20)12(19)11(18)9(4-16)22-15/h2-3,5,7-20H,4H2,1H3/t7-,8-,9+,10+,11-,12+,13-,14+,15-/m0/s1
• InChI Key: HTVMPDNVTKKUAR-FOYLGICSSA-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: -1.80

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
CHEMBL3401	O75469	Pregnane X receptor	91.94%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.82%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.64%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.21%	86.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.05%	86.92%

Plants that contains it

• Mentzelia decapetala

Cross-Links

• PubChem: 163037732
• LOTUS: LTS0230728
• wikiData: Q105033632