methyl 4a,5,6-trihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate

Details

• Internal ID: 8176ae4f-95c5-4b03-a240-67528bcd1c3d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides
• IUPAC Name: methyl 4a,5,6-trihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
• InChI: InChI=1S/C17H26O12/c1-5-8-15(29-16-12(22)11(21)10(20)7(3-18)28-16)27-4-6(14(24)26-2)17(8,25)13(23)9(5)19/h4-5,7-13,15-16,18-23,25H,3H2,1-2H3
• InChI Key: LGTHGFVYOAZGBN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₁₂
• Molecular Weight: 422.40 g/mol
• Exact Mass: 422.14242626 g/mol
• Topological Polar Surface Area (TPSA): 196.00 Ų
• XlogP: -2.90

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	96.13%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.48%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.88%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	86.06%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.90%	86.33%
CHEMBL2581	P07339	Cathepsin D	85.14%	98.95%
CHEMBL4208	P20618	Proteasome component C5	83.02%	90.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.78%	96.61%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.48%	91.24%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.54%	94.33%

Plants that contains it

• Junellia seriphioides

Cross-Links

• PubChem: 3284342
• LOTUS: LTS0071671
• wikiData: Q105151572