7-Methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4a,5,6,7-tetrol

Details

• Internal ID: 2efcbbd7-d144-45df-8ce5-f792f7061b89
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides
• IUPAC Name: 7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4a,5,6,7-tetrol
• SMILES (Canonical): CC1(C2C(OC=CC2(C(C1O)O)O)OC3C(C(C(C(O3)CO)O)O)O)O
• SMILES (Isomeric): CC1(C2C(OC=CC2(C(C1O)O)O)OC3C(C(C(C(O3)CO)O)O)O)O
• InChI: InChI=1S/C15H24O11/c1-14(22)9-13(24-3-2-15(9,23)11(21)10(14)20)26-12-8(19)7(18)6(17)5(4-16)25-12/h2-3,5-13,16-23H,4H2,1H3
• InChI Key: DCMBJUSPXCDZSO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₁₁
• Molecular Weight: 380.34 g/mol
• Exact Mass: 380.13186158 g/mol
• Topological Polar Surface Area (TPSA): 190.00 Ų
• XlogP: -4.20

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	95.86%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.82%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.13%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.67%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	81.75%	95.93%
CHEMBL3401	O75469	Pregnane X receptor	81.30%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.36%	89.00%
CHEMBL2581	P07339	Cathepsin D	80.19%	98.95%

Plants that contains it

• Cymbalaria muralis

Cross-Links

• PubChem: 12314527
• LOTUS: LTS0217977
• wikiData: Q104975592