2-[(6,7-dihydroxy-7-methyl-6,7a-dihydro-1H-cyclopenta[c]pyran-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: c9a7c8a0-06bc-4795-bbc6-42507e92bbe8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: 2-[(6,7-dihydroxy-7-methyl-6,7a-dihydro-1H-cyclopenta[c]pyran-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1(C(C=C2C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O
• SMILES (Isomeric): CC1(C(C=C2C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O
• InChI: InChI=1S/C15H22O9/c1-15(21)8(17)4-6-2-3-22-13(9(6)15)24-14-12(20)11(19)10(18)7(5-16)23-14/h2-4,7-14,16-21H,5H2,1H3
• InChI Key: WOWLZVXPLCQTSV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₉
• Molecular Weight: 346.33 g/mol
• Exact Mass: 346.12638228 g/mol
• Topological Polar Surface Area (TPSA): 149.00 Ų
• XlogP: -2.70

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	97.24%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.55%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.25%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	84.07%	95.93%
CHEMBL2581	P07339	Cathepsin D	82.75%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	82.49%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.40%	86.33%
CHEMBL4208	P20618	Proteasome component C5	80.89%	90.00%

Plants that contains it

• Paulownia tomentosa

Cross-Links

• PubChem: 162886648
• LOTUS: LTS0196653
• wikiData: Q105309731