Methyl 1-[6-(1,3-dihydroxypropan-2-yloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

Details

• Internal ID: da5d8560-665c-4bb6-8edb-0e3fe6cde111
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides
• IUPAC Name: methyl 1-[6-(1,3-dihydroxypropan-2-yloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
• SMILES (Canonical): COC(=O)C1=COC(C2C1C(C=C2CO)O)OC3C(C(C(C(O3)COC(CO)CO)O)O)O
• SMILES (Isomeric): COC(=O)C1=COC(C2C1C(C=C2CO)O)OC3C(C(C(C(O3)COC(CO)CO)O)O)O
• InChI: InChI=1S/C20H30O13/c1-29-18(28)10-6-31-19(13-8(3-21)2-11(24)14(10)13)33-20-17(27)16(26)15(25)12(32-20)7-30-9(4-22)5-23/h2,6,9,11-17,19-27H,3-5,7H2,1H3
• InChI Key: IITIMORRSOFNLI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₁₃
• Molecular Weight: 478.40 g/mol
• Exact Mass: 478.16864101 g/mol
• Topological Polar Surface Area (TPSA): 205.00 Ų
• XlogP: -4.80

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.01%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.70%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	91.29%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.27%	99.17%
CHEMBL2581	P07339	Cathepsin D	85.06%	98.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.04%	86.92%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.98%	96.00%

Plants that contains it

• Spermacoce verticillata

Cross-Links

• PubChem: 163035920
• LOTUS: LTS0148056
• wikiData: Q105113743